SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/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: 71, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 70, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 84, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 83, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, 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: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 102 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 = 800000 trajectory write in every 1600 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/ino-d16f78e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/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: 71, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 70, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 84, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 83, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, 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: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 102 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/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: 71, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 70, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 84, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 83, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, 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: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 102 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/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: 71, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 70, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 84, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 83, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, 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: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 102 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/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: 71, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 70, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 84, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 83, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, 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: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 102 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/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: 71, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 70, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 84, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 83, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, 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: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 102 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/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: 71, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 70, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 84, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 83, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, 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: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 102 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 = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ino-d16f78e9/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: 71, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 70, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 84, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 83, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 68, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 67, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, 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: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 102 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 = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 7144.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7144.318181 (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: 7890.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 7144.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7144.318181 (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: 7890.226 (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: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 7144.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7144.318181 (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: 7890.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 7144.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7144.318181 (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: 7890.226 (S_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: 1.157143 Total energy: 7144.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7144.318181 (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: 7890.226 (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: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 7144.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7144.318181 (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: 7890.226 (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: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 7144.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7144.318181 (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: 7890.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 7144.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7144.318181 (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: 7890.226 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: 2657.200081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2657.200081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.214998 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -319.141 Base-Backbone interact. energy: -0.209 local terms energy: -476.537085 where: bonds (distance) C4'-P energy: -122.776 bonds (distance) P-C4' energy: -119.627 flat angles C4'-P-C4' energy: -106.425 flat angles P-C4'-P energy: -58.595 tors. eta vs tors. theta energy: -69.115 Dist. restrs. and SS energy: 3454.415 (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: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: 2073.767230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2073.767230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.613034 (E_RNA) where: Base-Base interactions energy: -288.734 where: short stacking energy: -286.949 Base-Backbone interact. energy: -0.166 local terms energy: -410.713626 where: bonds (distance) C4'-P energy: -99.492 bonds (distance) P-C4' energy: -108.539 flat angles C4'-P-C4' energy: -99.526 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 2773.380 (S_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: 1.028571 Total energy: 1957.193189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1957.193189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.469102 (E_RNA) where: Base-Base interactions energy: -279.218 where: short stacking energy: -272.468 Base-Backbone interact. energy: 2.253 local terms energy: -373.504045 where: bonds (distance) C4'-P energy: -93.417 bonds (distance) P-C4' energy: -94.271 flat angles C4'-P-C4' energy: -83.999 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 2607.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: 300.294933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 300.294933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.496251 (E_RNA) where: Base-Base interactions energy: -305.367 where: short stacking energy: -287.056 Base-Backbone interact. energy: -0.133 local terms energy: -422.996053 where: bonds (distance) C4'-P energy: -95.716 bonds (distance) P-C4' energy: -110.496 flat angles C4'-P-C4' energy: -97.612 flat angles P-C4'-P energy: -62.836 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 1028.791 (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: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: 1888.078846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1888.078846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.282225 (E_RNA) where: Base-Base interactions energy: -234.419 where: short stacking energy: -222.338 Base-Backbone interact. energy: -0.453 local terms energy: -345.409763 where: bonds (distance) C4'-P energy: -90.497 bonds (distance) P-C4' energy: -91.718 flat angles C4'-P-C4' energy: -86.630 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 2468.361 (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: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: 146.424867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 146.424867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312548 (E_RNA) where: Base-Base interactions energy: -249.857 where: short stacking energy: -239.510 Base-Backbone interact. energy: -0.905 local terms energy: -349.550179 where: bonds (distance) C4'-P energy: -80.729 bonds (distance) P-C4' energy: -86.422 flat angles C4'-P-C4' energy: -92.405 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 746.737 (S_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: 1.285714 Total energy: 49.834011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 49.834011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.696490 (E_RNA) where: Base-Base interactions energy: -228.167 where: short stacking energy: -201.572 Base-Backbone interact. energy: 3.101 local terms energy: -293.630048 where: bonds (distance) C4'-P energy: -88.077 bonds (distance) P-C4' energy: -81.642 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -47.189 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 568.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -221.753195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.753195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.646388 (E_RNA) where: Base-Base interactions energy: -188.466 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.895 local terms energy: -261.285346 where: bonds (distance) C4'-P energy: -81.691 bonds (distance) P-C4' energy: -79.432 flat angles C4'-P-C4' energy: -79.487 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 228.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -518.925590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.925590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.718956 (E_RNA) where: Base-Base interactions energy: -453.690 where: short stacking energy: -326.263 Base-Backbone interact. energy: -0.934 local terms energy: -450.095814 where: bonds (distance) C4'-P energy: -114.157 bonds (distance) P-C4' energy: -94.768 flat angles C4'-P-C4' energy: -115.239 flat angles P-C4'-P energy: -61.010 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: 385.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -688.640434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.640434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.572401 (E_RNA) where: Base-Base interactions energy: -529.308 where: short stacking energy: -353.456 Base-Backbone interact. energy: -3.216 local terms energy: -436.048419 where: bonds (distance) C4'-P energy: -108.460 bonds (distance) P-C4' energy: -96.375 flat angles C4'-P-C4' energy: -110.163 flat angles P-C4'-P energy: -47.136 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: 279.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -532.031579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.031579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.964380 (E_RNA) where: Base-Base interactions energy: -377.710 where: short stacking energy: -299.528 Base-Backbone interact. energy: 4.869 local terms energy: -441.123163 where: bonds (distance) C4'-P energy: -106.975 bonds (distance) P-C4' energy: -114.258 flat angles C4'-P-C4' energy: -89.652 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: 281.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -906.044660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.044660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.707531 (E_RNA) where: Base-Base interactions energy: -594.954 where: short stacking energy: -320.015 Base-Backbone interact. energy: -1.020 local terms energy: -407.733473 where: bonds (distance) C4'-P energy: -93.004 bonds (distance) P-C4' energy: -104.814 flat angles C4'-P-C4' energy: -95.113 flat angles P-C4'-P energy: -47.507 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 97.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -563.383537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.383537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.582125 (E_RNA) where: Base-Base interactions energy: -348.432 where: short stacking energy: -217.543 Base-Backbone interact. energy: -2.753 local terms energy: -381.397853 where: bonds (distance) C4'-P energy: -91.705 bonds (distance) P-C4' energy: -105.281 flat angles C4'-P-C4' energy: -94.131 flat angles P-C4'-P energy: -57.992 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 169.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -585.342470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.268703 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -259.867 Base-Backbone interact. energy: 5.964 local terms energy: -371.811686 where: bonds (distance) C4'-P energy: -99.084 bonds (distance) P-C4' energy: -91.450 flat angles C4'-P-C4' energy: -90.340 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 188.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -701.444980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.444980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.209784 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -237.727 Base-Backbone interact. energy: -1.450 local terms energy: -336.960493 where: bonds (distance) C4'-P energy: -78.173 bonds (distance) P-C4' energy: -87.013 flat angles C4'-P-C4' energy: -74.956 flat angles P-C4'-P energy: -55.671 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 79.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -547.508490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.508490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.622140 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -209.553 Base-Backbone interact. energy: -0.467 local terms energy: -276.429477 where: bonds (distance) C4'-P energy: -76.815 bonds (distance) P-C4' energy: -83.767 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 107.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -945.798416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.798416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.951294 (E_RNA) where: Base-Base interactions energy: -617.061 where: short stacking energy: -371.623 Base-Backbone interact. energy: -2.679 local terms energy: -481.211301 where: bonds (distance) C4'-P energy: -124.031 bonds (distance) P-C4' energy: -101.763 flat angles C4'-P-C4' energy: -115.039 flat angles P-C4'-P energy: -70.110 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 155.153 (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: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -916.354554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.354554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.800319 (E_RNA) where: Base-Base interactions energy: -648.445 where: short stacking energy: -365.022 Base-Backbone interact. energy: -1.802 local terms energy: -455.552474 where: bonds (distance) C4'-P energy: -96.332 bonds (distance) P-C4' energy: -103.671 flat angles C4'-P-C4' energy: -95.167 flat angles P-C4'-P energy: -81.989 tors. eta vs tors. theta energy: -78.393 Dist. restrs. and SS energy: 189.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -1151.210256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.210256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.100359 (E_RNA) where: Base-Base interactions energy: -759.826 where: short stacking energy: -376.681 Base-Backbone interact. energy: -1.757 local terms energy: -443.518242 where: bonds (distance) C4'-P energy: -99.249 bonds (distance) P-C4' energy: -102.014 flat angles C4'-P-C4' energy: -108.784 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: 53.890 (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: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -770.046216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.046216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.997938 (E_RNA) where: Base-Base interactions energy: -499.410 where: short stacking energy: -326.004 Base-Backbone interact. energy: -2.013 local terms energy: -445.574465 where: bonds (distance) C4'-P energy: -93.031 bonds (distance) P-C4' energy: -105.891 flat angles C4'-P-C4' energy: -97.700 flat angles P-C4'-P energy: -67.197 tors. eta vs tors. theta energy: -81.755 Dist. restrs. and SS energy: 176.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -832.714235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.714235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.171057 (E_RNA) where: Base-Base interactions energy: -559.147 where: short stacking energy: -314.510 Base-Backbone interact. energy: 0.752 local terms energy: -384.776006 where: bonds (distance) C4'-P energy: -98.571 bonds (distance) P-C4' energy: -109.196 flat angles C4'-P-C4' energy: -91.165 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 110.457 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -838.839105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.839105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.409865 (E_RNA) where: Base-Base interactions energy: -505.945 where: short stacking energy: -283.047 Base-Backbone interact. energy: -1.289 local terms energy: -397.176269 where: bonds (distance) C4'-P energy: -96.959 bonds (distance) P-C4' energy: -96.327 flat angles C4'-P-C4' energy: -90.178 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: 65.571 (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: 6 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -872.989985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.989985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.221113 (E_RNA) where: Base-Base interactions energy: -574.125 where: short stacking energy: -273.761 Base-Backbone interact. energy: -0.657 local terms energy: -356.438995 where: bonds (distance) C4'-P energy: -88.560 bonds (distance) P-C4' energy: -96.875 flat angles C4'-P-C4' energy: -84.139 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -44.346 Dist. restrs. and SS energy: 58.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -734.008941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.008941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.969166 (E_RNA) where: Base-Base interactions energy: -465.677 where: short stacking energy: -228.481 Base-Backbone interact. energy: 0.720 local terms energy: -340.012727 where: bonds (distance) C4'-P energy: -86.122 bonds (distance) P-C4' energy: -90.707 flat angles C4'-P-C4' energy: -85.681 flat angles P-C4'-P energy: -60.231 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 70.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1040.694065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.694065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.831206 (E_RNA) where: Base-Base interactions energy: -693.227 where: short stacking energy: -397.631 Base-Backbone interact. energy: -1.123 local terms energy: -458.481245 where: bonds (distance) C4'-P energy: -99.796 bonds (distance) P-C4' energy: -112.539 flat angles C4'-P-C4' energy: -107.364 flat angles P-C4'-P energy: -68.355 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: 112.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -1373.524273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.524273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.579506 (E_RNA) where: Base-Base interactions energy: -945.580 where: short stacking energy: -457.034 Base-Backbone interact. energy: -0.596 local terms energy: -458.403437 where: bonds (distance) C4'-P energy: -97.271 bonds (distance) P-C4' energy: -117.936 flat angles C4'-P-C4' energy: -96.924 flat angles P-C4'-P energy: -64.587 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: 31.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -943.865512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.865512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.733098 (E_RNA) where: Base-Base interactions energy: -689.439 where: short stacking energy: -377.666 Base-Backbone interact. energy: 1.318 local terms energy: -441.612132 where: bonds (distance) C4'-P energy: -105.123 bonds (distance) P-C4' energy: -110.678 flat angles C4'-P-C4' energy: -87.870 flat angles P-C4'-P energy: -62.803 tors. eta vs tors. theta energy: -75.138 Dist. restrs. and SS energy: 185.868 (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: 7 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -961.853953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.853953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.743234 (E_RNA) where: Base-Base interactions energy: -646.024 where: short stacking energy: -326.439 Base-Backbone interact. energy: 1.698 local terms energy: -407.417105 where: bonds (distance) C4'-P energy: -89.920 bonds (distance) P-C4' energy: -119.639 flat angles C4'-P-C4' energy: -81.789 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 89.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -837.816391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.816391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.426991 (E_RNA) where: Base-Base interactions energy: -534.439 where: short stacking energy: -279.079 Base-Backbone interact. energy: -0.645 local terms energy: -391.343042 where: bonds (distance) C4'-P energy: -85.259 bonds (distance) P-C4' energy: -97.590 flat angles C4'-P-C4' energy: -96.301 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 88.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -996.250803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.250803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.081558 (E_RNA) where: Base-Base interactions energy: -658.011 where: short stacking energy: -273.810 Base-Backbone interact. energy: -1.109 local terms energy: -381.961725 where: bonds (distance) C4'-P energy: -87.555 bonds (distance) P-C4' energy: -84.165 flat angles C4'-P-C4' energy: -100.995 flat angles P-C4'-P energy: -56.888 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 44.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -831.893514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.893514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.976244 (E_RNA) where: Base-Base interactions energy: -591.772 where: short stacking energy: -290.421 Base-Backbone interact. energy: 1.602 local terms energy: -308.806070 where: bonds (distance) C4'-P energy: -64.060 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -88.321 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 67.083 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -811.615766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.615766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.780682 (E_RNA) where: Base-Base interactions energy: -549.566 where: short stacking energy: -256.721 Base-Backbone interact. energy: 8.092 local terms energy: -322.306371 where: bonds (distance) C4'-P energy: -101.206 bonds (distance) P-C4' energy: -92.726 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 52.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1481.419475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.419475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.168165 (E_RNA) where: Base-Base interactions energy: -999.748 where: short stacking energy: -467.534 Base-Backbone interact. energy: -2.360 local terms energy: -511.060301 where: bonds (distance) C4'-P energy: -113.824 bonds (distance) P-C4' energy: -119.422 flat angles C4'-P-C4' energy: -111.165 flat angles P-C4'-P energy: -69.844 tors. eta vs tors. theta energy: -96.806 Dist. restrs. and SS energy: 31.749 (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: 3 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -1148.115621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.115621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.270967 (E_RNA) where: Base-Base interactions energy: -770.390 where: short stacking energy: -396.554 Base-Backbone interact. energy: -1.839 local terms energy: -458.042181 where: bonds (distance) C4'-P energy: -119.390 bonds (distance) P-C4' energy: -107.938 flat angles C4'-P-C4' energy: -100.281 flat angles P-C4'-P energy: -52.284 tors. eta vs tors. theta energy: -78.150 Dist. restrs. and SS energy: 82.155 (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: 7 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -1061.042594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.042594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.578246 (E_RNA) where: Base-Base interactions energy: -730.729 where: short stacking energy: -344.669 Base-Backbone interact. energy: -1.605 local terms energy: -408.243989 where: bonds (distance) C4'-P energy: -81.366 bonds (distance) P-C4' energy: -100.982 flat angles C4'-P-C4' energy: -90.208 flat angles P-C4'-P energy: -57.102 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: 79.536 (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: 1 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -987.079712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.079712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.504170 (E_RNA) where: Base-Base interactions energy: -666.983 where: short stacking energy: -316.778 Base-Backbone interact. energy: 0.922 local terms energy: -418.444036 where: bonds (distance) C4'-P energy: -100.264 bonds (distance) P-C4' energy: -89.196 flat angles C4'-P-C4' energy: -106.788 flat angles P-C4'-P energy: -62.971 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 97.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -1018.412102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.412102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.902136 (E_RNA) where: Base-Base interactions energy: -689.534 where: short stacking energy: -329.065 Base-Backbone interact. energy: 1.538 local terms energy: -375.906225 where: bonds (distance) C4'-P energy: -90.565 bonds (distance) P-C4' energy: -99.791 flat angles C4'-P-C4' energy: -74.423 flat angles P-C4'-P energy: -59.536 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 45.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -930.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.625054 (E_RNA) where: Base-Base interactions energy: -607.449 where: short stacking energy: -291.990 Base-Backbone interact. energy: -1.444 local terms energy: -387.732130 where: bonds (distance) C4'-P energy: -103.797 bonds (distance) P-C4' energy: -106.111 flat angles C4'-P-C4' energy: -79.424 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -57.399 Dist. restrs. and SS energy: 66.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -970.836867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.836867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.705256 (E_RNA) where: Base-Base interactions energy: -684.235 where: short stacking energy: -268.193 Base-Backbone interact. energy: 1.038 local terms energy: -327.507293 where: bonds (distance) C4'-P energy: -78.071 bonds (distance) P-C4' energy: -82.754 flat angles C4'-P-C4' energy: -68.708 flat angles P-C4'-P energy: -49.847 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 39.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -791.896304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.896304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.661094 (E_RNA) where: Base-Base interactions energy: -533.533 where: short stacking energy: -270.591 Base-Backbone interact. energy: -0.596 local terms energy: -332.531482 where: bonds (distance) C4'-P energy: -98.380 bonds (distance) P-C4' energy: -83.831 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 74.765 (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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1494.843357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.843357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.871588 (E_RNA) where: Base-Base interactions energy: -1022.106 where: short stacking energy: -489.978 Base-Backbone interact. energy: -1.584 local terms energy: -500.181065 where: bonds (distance) C4'-P energy: -106.508 bonds (distance) P-C4' energy: -108.005 flat angles C4'-P-C4' energy: -114.017 flat angles P-C4'-P energy: -74.589 tors. eta vs tors. theta energy: -97.062 Dist. restrs. and SS energy: 29.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -1164.240515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.240515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.584020 (E_RNA) where: Base-Base interactions energy: -770.297 where: short stacking energy: -344.421 Base-Backbone interact. energy: -3.461 local terms energy: -443.825400 where: bonds (distance) C4'-P energy: -97.711 bonds (distance) P-C4' energy: -103.973 flat angles C4'-P-C4' energy: -104.906 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -80.238 Dist. restrs. and SS energy: 53.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -1160.837081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.837081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.087786 (E_RNA) where: Base-Base interactions energy: -798.039 where: short stacking energy: -384.108 Base-Backbone interact. energy: 5.659 local terms energy: -420.708021 where: bonds (distance) C4'-P energy: -90.030 bonds (distance) P-C4' energy: -107.389 flat angles C4'-P-C4' energy: -89.749 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -80.246 Dist. restrs. and SS energy: 52.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -1153.319940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.319940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.921642 (E_RNA) where: Base-Base interactions energy: -779.181 where: short stacking energy: -352.754 Base-Backbone interact. energy: -1.092 local terms energy: -398.648863 where: bonds (distance) C4'-P energy: -96.437 bonds (distance) P-C4' energy: -96.447 flat angles C4'-P-C4' energy: -97.795 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 25.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -1019.366125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.366125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.190503 (E_RNA) where: Base-Base interactions energy: -680.731 where: short stacking energy: -350.776 Base-Backbone interact. energy: -1.600 local terms energy: -405.858812 where: bonds (distance) C4'-P energy: -98.199 bonds (distance) P-C4' energy: -91.296 flat angles C4'-P-C4' energy: -93.772 flat angles P-C4'-P energy: -64.131 tors. eta vs tors. theta energy: -58.461 Dist. restrs. and SS energy: 68.824 (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: 8 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -1003.179966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.179966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.907038 (E_RNA) where: Base-Base interactions energy: -655.338 where: short stacking energy: -277.250 Base-Backbone interact. energy: 0.962 local terms energy: -377.530774 where: bonds (distance) C4'-P energy: -99.062 bonds (distance) P-C4' energy: -104.078 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 28.727 (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: 2 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -885.653822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.653822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.727242 (E_RNA) where: Base-Base interactions energy: -600.939 where: short stacking energy: -278.054 Base-Backbone interact. energy: 5.187 local terms energy: -346.975600 where: bonds (distance) C4'-P energy: -75.802 bonds (distance) P-C4' energy: -88.453 flat angles C4'-P-C4' energy: -87.159 flat angles P-C4'-P energy: -59.979 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 57.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -845.777797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.777797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.794348 (E_RNA) where: Base-Base interactions energy: -543.956 where: short stacking energy: -266.715 Base-Backbone interact. energy: -0.375 local terms energy: -359.463279 where: bonds (distance) C4'-P energy: -75.585 bonds (distance) P-C4' energy: -91.073 flat angles C4'-P-C4' energy: -82.989 flat angles P-C4'-P energy: -58.657 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 58.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1503.028743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.028743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.150198 (E_RNA) where: Base-Base interactions energy: -1051.463 where: short stacking energy: -464.711 Base-Backbone interact. energy: -3.129 local terms energy: -475.559097 where: bonds (distance) C4'-P energy: -103.516 bonds (distance) P-C4' energy: -110.310 flat angles C4'-P-C4' energy: -96.671 flat angles P-C4'-P energy: -71.379 tors. eta vs tors. theta energy: -93.683 Dist. restrs. and SS energy: 27.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -1178.422517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.422517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.701311 (E_RNA) where: Base-Base interactions energy: -749.796 where: short stacking energy: -341.452 Base-Backbone interact. energy: -1.138 local terms energy: -474.767124 where: bonds (distance) C4'-P energy: -112.114 bonds (distance) P-C4' energy: -113.727 flat angles C4'-P-C4' energy: -104.676 flat angles P-C4'-P energy: -73.189 tors. eta vs tors. theta energy: -71.062 Dist. restrs. and SS energy: 47.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -1241.383426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.383426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.806287 (E_RNA) where: Base-Base interactions energy: -838.042 where: short stacking energy: -380.843 Base-Backbone interact. energy: -0.700 local terms energy: -428.063904 where: bonds (distance) C4'-P energy: -96.004 bonds (distance) P-C4' energy: -109.173 flat angles C4'-P-C4' energy: -102.851 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 25.423 (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: 7 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -1147.781797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.781797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.279337 (E_RNA) where: Base-Base interactions energy: -780.449 where: short stacking energy: -350.926 Base-Backbone interact. energy: 4.682 local terms energy: -423.512260 where: bonds (distance) C4'-P energy: -95.505 bonds (distance) P-C4' energy: -110.154 flat angles C4'-P-C4' energy: -99.632 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -70.980 Dist. restrs. and SS energy: 51.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -1151.391407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.391407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.410805 (E_RNA) where: Base-Base interactions energy: -793.533 where: short stacking energy: -312.904 Base-Backbone interact. energy: -2.190 local terms energy: -381.686947 where: bonds (distance) C4'-P energy: -89.965 bonds (distance) P-C4' energy: -97.512 flat angles C4'-P-C4' energy: -87.149 flat angles P-C4'-P energy: -52.285 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 26.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -983.827094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.827094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.230559 (E_RNA) where: Base-Base interactions energy: -646.366 where: short stacking energy: -275.872 Base-Backbone interact. energy: -1.430 local terms energy: -396.435028 where: bonds (distance) C4'-P energy: -108.183 bonds (distance) P-C4' energy: -88.583 flat angles C4'-P-C4' energy: -90.889 flat angles P-C4'-P energy: -57.447 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 60.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -904.817269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.817269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.287446 (E_RNA) where: Base-Base interactions energy: -622.093 where: short stacking energy: -274.320 Base-Backbone interact. energy: -1.371 local terms energy: -333.822838 where: bonds (distance) C4'-P energy: -92.098 bonds (distance) P-C4' energy: -97.350 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 52.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -845.221330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.221330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.171726 (E_RNA) where: Base-Base interactions energy: -539.859 where: short stacking energy: -224.499 Base-Backbone interact. energy: 1.682 local terms energy: -364.994873 where: bonds (distance) C4'-P energy: -107.599 bonds (distance) P-C4' energy: -96.426 flat angles C4'-P-C4' energy: -69.173 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 57.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1541.913040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.913040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.400392 (E_RNA) where: Base-Base interactions energy: -1051.330 where: short stacking energy: -495.603 Base-Backbone interact. energy: -1.947 local terms energy: -516.123997 where: bonds (distance) C4'-P energy: -113.597 bonds (distance) P-C4' energy: -118.274 flat angles C4'-P-C4' energy: -117.395 flat angles P-C4'-P energy: -69.109 tors. eta vs tors. theta energy: -97.748 Dist. restrs. and SS energy: 27.487 (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: 6 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -1332.678038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.678038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.941703 (E_RNA) where: Base-Base interactions energy: -883.932 where: short stacking energy: -394.365 Base-Backbone interact. energy: -2.483 local terms energy: -477.526755 where: bonds (distance) C4'-P energy: -113.222 bonds (distance) P-C4' energy: -107.760 flat angles C4'-P-C4' energy: -113.467 flat angles P-C4'-P energy: -70.935 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: 31.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -1186.345530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.345530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.943309 (E_RNA) where: Base-Base interactions energy: -808.594 where: short stacking energy: -359.616 Base-Backbone interact. energy: 1.319 local terms energy: -435.668159 where: bonds (distance) C4'-P energy: -107.204 bonds (distance) P-C4' energy: -107.678 flat angles C4'-P-C4' energy: -96.631 flat angles P-C4'-P energy: -55.663 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: 56.598 (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: 9 Temperature: 1.092857 Total energy: -1233.226906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.226906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.374926 (E_RNA) where: Base-Base interactions energy: -840.017 where: short stacking energy: -347.749 Base-Backbone interact. energy: -1.986 local terms energy: -413.371079 where: bonds (distance) C4'-P energy: -85.058 bonds (distance) P-C4' energy: -101.299 flat angles C4'-P-C4' energy: -99.463 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -83.247 Dist. restrs. and SS energy: 22.148 (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: 9 Temperature: 1.157143 Total energy: -1062.265676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.265676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.322117 (E_RNA) where: Base-Base interactions energy: -723.295 where: short stacking energy: -307.210 Base-Backbone interact. energy: -0.274 local terms energy: -403.752358 where: bonds (distance) C4'-P energy: -95.456 bonds (distance) P-C4' energy: -99.355 flat angles C4'-P-C4' energy: -95.418 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -62.302 Dist. restrs. and SS energy: 65.056 (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: 1 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -1010.698593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.698593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.193726 (E_RNA) where: Base-Base interactions energy: -679.840 where: short stacking energy: -338.592 Base-Backbone interact. energy: -1.792 local terms energy: -386.561210 where: bonds (distance) C4'-P energy: -93.137 bonds (distance) P-C4' energy: -85.059 flat angles C4'-P-C4' energy: -92.154 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -62.411 Dist. restrs. and SS energy: 57.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -882.570866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.570866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.480841 (E_RNA) where: Base-Base interactions energy: -594.783 where: short stacking energy: -252.834 Base-Backbone interact. energy: 0.171 local terms energy: -338.868906 where: bonds (distance) C4'-P energy: -93.535 bonds (distance) P-C4' energy: -79.742 flat angles C4'-P-C4' energy: -90.025 flat angles P-C4'-P energy: -44.950 tors. eta vs tors. theta energy: -30.617 Dist. restrs. and SS energy: 50.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -916.398372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.398372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.368313 (E_RNA) where: Base-Base interactions energy: -634.432 where: short stacking energy: -272.811 Base-Backbone interact. energy: -3.335 local terms energy: -326.600719 where: bonds (distance) C4'-P energy: -84.801 bonds (distance) P-C4' energy: -93.480 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 47.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1562.171254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.171254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.132524 (E_RNA) where: Base-Base interactions energy: -1051.094 where: short stacking energy: -496.518 Base-Backbone interact. energy: -3.061 local terms energy: -528.977991 where: bonds (distance) C4'-P energy: -113.822 bonds (distance) P-C4' energy: -125.631 flat angles C4'-P-C4' energy: -118.656 flat angles P-C4'-P energy: -67.625 tors. eta vs tors. theta energy: -103.244 Dist. restrs. and SS energy: 20.961 (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: 6 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -1322.591053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.591053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.992996 (E_RNA) where: Base-Base interactions energy: -878.982 where: short stacking energy: -398.584 Base-Backbone interact. energy: -1.149 local terms energy: -463.862046 where: bonds (distance) C4'-P energy: -106.606 bonds (distance) P-C4' energy: -120.661 flat angles C4'-P-C4' energy: -96.616 flat angles P-C4'-P energy: -56.275 tors. eta vs tors. theta energy: -83.704 Dist. restrs. and SS energy: 21.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -1338.849657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.849657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.300664 (E_RNA) where: Base-Base interactions energy: -922.682 where: short stacking energy: -417.142 Base-Backbone interact. energy: -2.181 local terms energy: -438.437891 where: bonds (distance) C4'-P energy: -91.565 bonds (distance) P-C4' energy: -104.469 flat angles C4'-P-C4' energy: -103.385 flat angles P-C4'-P energy: -66.846 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 24.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -1140.453818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.453818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.094814 (E_RNA) where: Base-Base interactions energy: -773.893 where: short stacking energy: -366.070 Base-Backbone interact. energy: -4.113 local terms energy: -421.088676 where: bonds (distance) C4'-P energy: -96.808 bonds (distance) P-C4' energy: -97.053 flat angles C4'-P-C4' energy: -98.878 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -69.766 Dist. restrs. and SS energy: 58.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -1096.887422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.887422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.640041 (E_RNA) where: Base-Base interactions energy: -757.402 where: short stacking energy: -343.405 Base-Backbone interact. energy: 2.581 local terms energy: -396.819324 where: bonds (distance) C4'-P energy: -81.997 bonds (distance) P-C4' energy: -105.748 flat angles C4'-P-C4' energy: -84.432 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -72.321 Dist. restrs. and SS energy: 54.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -1010.500208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.500208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.953491 (E_RNA) where: Base-Base interactions energy: -685.078 where: short stacking energy: -308.875 Base-Backbone interact. energy: -1.284 local terms energy: -382.590845 where: bonds (distance) C4'-P energy: -95.402 bonds (distance) P-C4' energy: -99.946 flat angles C4'-P-C4' energy: -93.332 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 58.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -937.616203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.616203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.865822 (E_RNA) where: Base-Base interactions energy: -599.554 where: short stacking energy: -236.954 Base-Backbone interact. energy: -2.286 local terms energy: -376.025441 where: bonds (distance) C4'-P energy: -88.930 bonds (distance) P-C4' energy: -103.490 flat angles C4'-P-C4' energy: -88.061 flat angles P-C4'-P energy: -57.142 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 40.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -839.557400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.557400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.333083 (E_RNA) where: Base-Base interactions energy: -582.851 where: short stacking energy: -236.546 Base-Backbone interact. energy: 0.536 local terms energy: -310.018247 where: bonds (distance) C4'-P energy: -86.703 bonds (distance) P-C4' energy: -92.559 flat angles C4'-P-C4' energy: -63.347 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 52.776 (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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1597.063339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.063339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.984646 (E_RNA) where: Base-Base interactions energy: -1109.085 where: short stacking energy: -515.129 Base-Backbone interact. energy: -2.481 local terms energy: -509.419439 where: bonds (distance) C4'-P energy: -113.182 bonds (distance) P-C4' energy: -112.679 flat angles C4'-P-C4' energy: -110.135 flat angles P-C4'-P energy: -68.914 tors. eta vs tors. theta energy: -104.510 Dist. restrs. and SS energy: 23.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -1413.964653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.183376 (E_RNA) where: Base-Base interactions energy: -941.534 where: short stacking energy: -417.221 Base-Backbone interact. energy: -1.144 local terms energy: -492.505291 where: bonds (distance) C4'-P energy: -104.986 bonds (distance) P-C4' energy: -113.621 flat angles C4'-P-C4' energy: -119.369 flat angles P-C4'-P energy: -65.025 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: 21.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -1348.879874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.879874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.816517 (E_RNA) where: Base-Base interactions energy: -921.099 where: short stacking energy: -422.160 Base-Backbone interact. energy: -0.959 local terms energy: -451.758504 where: bonds (distance) C4'-P energy: -110.739 bonds (distance) P-C4' energy: -104.806 flat angles C4'-P-C4' energy: -94.268 flat angles P-C4'-P energy: -57.918 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 24.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -1116.604071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.604071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.505200 (E_RNA) where: Base-Base interactions energy: -741.372 where: short stacking energy: -320.067 Base-Backbone interact. energy: -4.341 local terms energy: -411.792697 where: bonds (distance) C4'-P energy: -90.942 bonds (distance) P-C4' energy: -103.988 flat angles C4'-P-C4' energy: -84.042 flat angles P-C4'-P energy: -65.048 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 40.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -1105.343407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.343407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.172357 (E_RNA) where: Base-Base interactions energy: -735.163 where: short stacking energy: -356.425 Base-Backbone interact. energy: 0.136 local terms energy: -409.145229 where: bonds (distance) C4'-P energy: -95.920 bonds (distance) P-C4' energy: -99.330 flat angles C4'-P-C4' energy: -94.843 flat angles P-C4'-P energy: -60.632 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 38.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -991.613888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.613888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.339462 (E_RNA) where: Base-Base interactions energy: -657.303 where: short stacking energy: -307.948 Base-Backbone interact. energy: 0.267 local terms energy: -384.303754 where: bonds (distance) C4'-P energy: -86.681 bonds (distance) P-C4' energy: -93.317 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -69.292 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 49.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -946.236342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.236342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.883779 (E_RNA) where: Base-Base interactions energy: -646.466 where: short stacking energy: -269.530 Base-Backbone interact. energy: 0.335 local terms energy: -356.752161 where: bonds (distance) C4'-P energy: -81.592 bonds (distance) P-C4' energy: -91.974 flat angles C4'-P-C4' energy: -86.370 flat angles P-C4'-P energy: -45.370 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 56.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -930.538609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.538609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.191631 (E_RNA) where: Base-Base interactions energy: -633.467 where: short stacking energy: -289.008 Base-Backbone interact. energy: -0.586 local terms energy: -347.139183 where: bonds (distance) C4'-P energy: -90.489 bonds (distance) P-C4' energy: -95.378 flat angles C4'-P-C4' energy: -73.900 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 50.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1591.602642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.602642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.093206 (E_RNA) where: Base-Base interactions energy: -1115.671 where: short stacking energy: -511.249 Base-Backbone interact. energy: -2.521 local terms energy: -494.901175 where: bonds (distance) C4'-P energy: -104.585 bonds (distance) P-C4' energy: -104.343 flat angles C4'-P-C4' energy: -98.863 flat angles P-C4'-P energy: -78.462 tors. eta vs tors. theta energy: -108.648 Dist. restrs. and SS energy: 21.491 (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: 6 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -1404.342322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.342322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.489074 (E_RNA) where: Base-Base interactions energy: -940.916 where: short stacking energy: -420.958 Base-Backbone interact. energy: -1.153 local terms energy: -482.420320 where: bonds (distance) C4'-P energy: -105.294 bonds (distance) P-C4' energy: -112.154 flat angles C4'-P-C4' energy: -110.517 flat angles P-C4'-P energy: -58.748 tors. eta vs tors. theta energy: -95.706 Dist. restrs. and SS energy: 20.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -1346.784851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.784851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.226130 (E_RNA) where: Base-Base interactions energy: -921.466 where: short stacking energy: -388.495 Base-Backbone interact. energy: -0.290 local terms energy: -439.470202 where: bonds (distance) C4'-P energy: -98.447 bonds (distance) P-C4' energy: -106.679 flat angles C4'-P-C4' energy: -100.423 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: 14.441 (S_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: 12 Temperature: 1.092857 Total energy: -1121.992601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.992601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.639486 (E_RNA) where: Base-Base interactions energy: -742.310 where: short stacking energy: -338.160 Base-Backbone interact. energy: -0.743 local terms energy: -426.585878 where: bonds (distance) C4'-P energy: -98.341 bonds (distance) P-C4' energy: -107.817 flat angles C4'-P-C4' energy: -90.210 flat angles P-C4'-P energy: -64.766 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: 47.647 (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: 1 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -1150.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.174978 (E_RNA) where: Base-Base interactions energy: -756.787 where: short stacking energy: -388.662 Base-Backbone interact. energy: -1.430 local terms energy: -427.958268 where: bonds (distance) C4'-P energy: -99.003 bonds (distance) P-C4' energy: -103.449 flat angles C4'-P-C4' energy: -93.063 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -81.738 Dist. restrs. and SS energy: 35.581 (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: 5 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -988.352265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.352265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.634209 (E_RNA) where: Base-Base interactions energy: -660.182 where: short stacking energy: -278.404 Base-Backbone interact. energy: -0.477 local terms energy: -385.974886 where: bonds (distance) C4'-P energy: -100.772 bonds (distance) P-C4' energy: -100.081 flat angles C4'-P-C4' energy: -87.749 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 58.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -938.882007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.882007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.837894 (E_RNA) where: Base-Base interactions energy: -627.604 where: short stacking energy: -272.826 Base-Backbone interact. energy: -0.834 local terms energy: -353.400062 where: bonds (distance) C4'-P energy: -83.947 bonds (distance) P-C4' energy: -86.084 flat angles C4'-P-C4' energy: -95.391 flat angles P-C4'-P energy: -47.334 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 42.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -901.903871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.903871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.356060 (E_RNA) where: Base-Base interactions energy: -604.542 where: short stacking energy: -272.483 Base-Backbone interact. energy: 5.564 local terms energy: -361.378494 where: bonds (distance) C4'-P energy: -86.532 bonds (distance) P-C4' energy: -95.714 flat angles C4'-P-C4' energy: -84.953 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 58.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1581.776108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.776108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.340203 (E_RNA) where: Base-Base interactions energy: -1095.393 where: short stacking energy: -501.692 Base-Backbone interact. energy: -3.430 local terms energy: -504.517117 where: bonds (distance) C4'-P energy: -112.717 bonds (distance) P-C4' energy: -113.793 flat angles C4'-P-C4' energy: -101.437 flat angles P-C4'-P energy: -70.177 tors. eta vs tors. theta energy: -106.392 Dist. restrs. and SS energy: 21.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -1447.549108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.549108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.209160 (E_RNA) where: Base-Base interactions energy: -987.113 where: short stacking energy: -414.842 Base-Backbone interact. energy: -1.916 local terms energy: -478.180563 where: bonds (distance) C4'-P energy: -104.297 bonds (distance) P-C4' energy: -104.877 flat angles C4'-P-C4' energy: -113.736 flat angles P-C4'-P energy: -69.357 tors. eta vs tors. theta energy: -85.913 Dist. restrs. and SS energy: 19.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -1380.044832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.044832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.001344 (E_RNA) where: Base-Base interactions energy: -933.933 where: short stacking energy: -404.001 Base-Backbone interact. energy: -0.609 local terms energy: -462.459457 where: bonds (distance) C4'-P energy: -110.655 bonds (distance) P-C4' energy: -110.828 flat angles C4'-P-C4' energy: -100.232 flat angles P-C4'-P energy: -53.177 tors. eta vs tors. theta energy: -87.568 Dist. restrs. and SS energy: 16.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -1126.042715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.042715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.727253 (E_RNA) where: Base-Base interactions energy: -750.358 where: short stacking energy: -339.038 Base-Backbone interact. energy: -0.546 local terms energy: -417.823138 where: bonds (distance) C4'-P energy: -101.547 bonds (distance) P-C4' energy: -104.008 flat angles C4'-P-C4' energy: -94.555 flat angles P-C4'-P energy: -54.078 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 42.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -1188.351050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.351050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.920095 (E_RNA) where: Base-Base interactions energy: -815.603 where: short stacking energy: -346.276 Base-Backbone interact. energy: -2.283 local terms energy: -412.034582 where: bonds (distance) C4'-P energy: -98.938 bonds (distance) P-C4' energy: -83.731 flat angles C4'-P-C4' energy: -98.554 flat angles P-C4'-P energy: -62.570 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 41.569 (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: 13 Temperature: 1.221429 Total energy: -1031.355237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.355237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.387124 (E_RNA) where: Base-Base interactions energy: -678.410 where: short stacking energy: -286.324 Base-Backbone interact. energy: 2.228 local terms energy: -396.204589 where: bonds (distance) C4'-P energy: -99.769 bonds (distance) P-C4' energy: -96.909 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 41.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -970.516442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.516442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.734421 (E_RNA) where: Base-Base interactions energy: -661.253 where: short stacking energy: -285.774 Base-Backbone interact. energy: -0.087 local terms energy: -350.394834 where: bonds (distance) C4'-P energy: -80.779 bonds (distance) P-C4' energy: -96.254 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 41.218 (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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -921.891784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.891784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.485352 (E_RNA) where: Base-Base interactions energy: -626.919 where: short stacking energy: -261.883 Base-Backbone interact. energy: 10.609 local terms energy: -346.175570 where: bonds (distance) C4'-P energy: -88.032 bonds (distance) P-C4' energy: -98.734 flat angles C4'-P-C4' energy: -75.965 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 40.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1599.828842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.828842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.526898 (E_RNA) where: Base-Base interactions energy: -1116.539 where: short stacking energy: -499.783 Base-Backbone interact. energy: -3.017 local terms energy: -503.970198 where: bonds (distance) C4'-P energy: -108.594 bonds (distance) P-C4' energy: -100.823 flat angles C4'-P-C4' energy: -114.438 flat angles P-C4'-P energy: -76.124 tors. eta vs tors. theta energy: -103.991 Dist. restrs. and SS energy: 23.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -1469.466988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.466988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.666265 (E_RNA) where: Base-Base interactions energy: -1032.581 where: short stacking energy: -448.669 Base-Backbone interact. energy: -1.509 local terms energy: -460.575929 where: bonds (distance) C4'-P energy: -92.268 bonds (distance) P-C4' energy: -118.192 flat angles C4'-P-C4' energy: -103.240 flat angles P-C4'-P energy: -62.397 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: 25.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -1409.335108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.335108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.835797 (E_RNA) where: Base-Base interactions energy: -968.111 where: short stacking energy: -421.223 Base-Backbone interact. energy: -2.303 local terms energy: -455.421415 where: bonds (distance) C4'-P energy: -98.935 bonds (distance) P-C4' energy: -106.025 flat angles C4'-P-C4' energy: -95.507 flat angles P-C4'-P energy: -60.179 tors. eta vs tors. theta energy: -94.776 Dist. restrs. and SS energy: 16.501 (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: 3 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -1108.028673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.028673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.643642 (E_RNA) where: Base-Base interactions energy: -746.408 where: short stacking energy: -334.708 Base-Backbone interact. energy: -1.364 local terms energy: -410.871809 where: bonds (distance) C4'-P energy: -96.619 bonds (distance) P-C4' energy: -97.522 flat angles C4'-P-C4' energy: -92.346 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 50.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -1215.473963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.473963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.287489 (E_RNA) where: Base-Base interactions energy: -826.291 where: short stacking energy: -367.855 Base-Backbone interact. energy: 1.497 local terms energy: -436.493186 where: bonds (distance) C4'-P energy: -91.708 bonds (distance) P-C4' energy: -110.960 flat angles C4'-P-C4' energy: -94.693 flat angles P-C4'-P energy: -60.423 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 45.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -1066.097651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.097651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.428598 (E_RNA) where: Base-Base interactions energy: -704.469 where: short stacking energy: -265.147 Base-Backbone interact. energy: 0.250 local terms energy: -400.209862 where: bonds (distance) C4'-P energy: -106.317 bonds (distance) P-C4' energy: -98.212 flat angles C4'-P-C4' energy: -93.260 flat angles P-C4'-P energy: -60.012 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 38.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -964.806792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.806792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.334594 (E_RNA) where: Base-Base interactions energy: -645.502 where: short stacking energy: -278.563 Base-Backbone interact. energy: -0.072 local terms energy: -352.760113 where: bonds (distance) C4'-P energy: -98.097 bonds (distance) P-C4' energy: -104.843 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 33.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -980.882323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.882323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.777419 (E_RNA) where: Base-Base interactions energy: -672.433 where: short stacking energy: -307.294 Base-Backbone interact. energy: -0.534 local terms energy: -361.811226 where: bonds (distance) C4'-P energy: -81.867 bonds (distance) P-C4' energy: -90.631 flat angles C4'-P-C4' energy: -72.277 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 53.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1587.478084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.478084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.398751 (E_RNA) where: Base-Base interactions energy: -1108.297 where: short stacking energy: -507.176 Base-Backbone interact. energy: -2.876 local terms energy: -502.226198 where: bonds (distance) C4'-P energy: -110.330 bonds (distance) P-C4' energy: -113.362 flat angles C4'-P-C4' energy: -105.066 flat angles P-C4'-P energy: -78.361 tors. eta vs tors. theta energy: -95.107 Dist. restrs. and SS energy: 25.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -1453.570629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.570629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.211544 (E_RNA) where: Base-Base interactions energy: -994.663 where: short stacking energy: -410.973 Base-Backbone interact. energy: 0.198 local terms energy: -473.746063 where: bonds (distance) C4'-P energy: -110.169 bonds (distance) P-C4' energy: -107.082 flat angles C4'-P-C4' energy: -107.905 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -85.929 Dist. restrs. and SS energy: 14.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -1380.593376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.593376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.236786 (E_RNA) where: Base-Base interactions energy: -920.309 where: short stacking energy: -393.331 Base-Backbone interact. energy: -1.228 local terms energy: -478.699966 where: bonds (distance) C4'-P energy: -118.634 bonds (distance) P-C4' energy: -108.507 flat angles C4'-P-C4' energy: -98.978 flat angles P-C4'-P energy: -76.817 tors. eta vs tors. theta energy: -75.765 Dist. restrs. and SS energy: 19.643 (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: 1 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -1285.424880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.424880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.763295 (E_RNA) where: Base-Base interactions energy: -898.566 where: short stacking energy: -388.499 Base-Backbone interact. energy: -0.683 local terms energy: -425.513929 where: bonds (distance) C4'-P energy: -96.992 bonds (distance) P-C4' energy: -91.657 flat angles C4'-P-C4' energy: -96.873 flat angles P-C4'-P energy: -67.203 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 39.338 (S_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: 15 Temperature: 1.157143 Total energy: -1077.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.619288 (E_RNA) where: Base-Base interactions energy: -711.378 where: short stacking energy: -310.048 Base-Backbone interact. energy: 1.224 local terms energy: -407.466260 where: bonds (distance) C4'-P energy: -100.430 bonds (distance) P-C4' energy: -86.643 flat angles C4'-P-C4' energy: -89.888 flat angles P-C4'-P energy: -70.860 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 39.913 (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: 5 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -1139.510610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.510610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.449638 (E_RNA) where: Base-Base interactions energy: -822.479 where: short stacking energy: -346.485 Base-Backbone interact. energy: -0.566 local terms energy: -354.404385 where: bonds (distance) C4'-P energy: -85.057 bonds (distance) P-C4' energy: -91.999 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: 37.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -1032.299623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.299623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.265659 (E_RNA) where: Base-Base interactions energy: -685.900 where: short stacking energy: -320.912 Base-Backbone interact. energy: 4.497 local terms energy: -386.862692 where: bonds (distance) C4'-P energy: -75.088 bonds (distance) P-C4' energy: -93.494 flat angles C4'-P-C4' energy: -102.107 flat angles P-C4'-P energy: -53.345 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 35.966 (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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1005.461737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.461737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.427984 (E_RNA) where: Base-Base interactions energy: -709.613 where: short stacking energy: -307.528 Base-Backbone interact. energy: -1.570 local terms energy: -361.244861 where: bonds (distance) C4'-P energy: -96.591 bonds (distance) P-C4' energy: -90.303 flat angles C4'-P-C4' energy: -82.448 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: 66.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1602.635678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.635678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.987057 (E_RNA) where: Base-Base interactions energy: -1110.491 where: short stacking energy: -492.786 Base-Backbone interact. energy: -2.627 local terms energy: -510.868876 where: bonds (distance) C4'-P energy: -101.007 bonds (distance) P-C4' energy: -108.599 flat angles C4'-P-C4' energy: -109.223 flat angles P-C4'-P energy: -72.623 tors. eta vs tors. theta energy: -119.416 Dist. restrs. and SS energy: 21.351 (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: 16 Temperature: 0.964286 Total energy: -1480.013893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.013893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.096241 (E_RNA) where: Base-Base interactions energy: -1008.775 where: short stacking energy: -426.410 Base-Backbone interact. energy: -2.899 local terms energy: -488.421952 where: bonds (distance) C4'-P energy: -105.925 bonds (distance) P-C4' energy: -98.036 flat angles C4'-P-C4' energy: -111.238 flat angles P-C4'-P energy: -83.658 tors. eta vs tors. theta energy: -89.564 Dist. restrs. and SS energy: 20.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -1384.566099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.566099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.744957 (E_RNA) where: Base-Base interactions energy: -932.832 where: short stacking energy: -410.332 Base-Backbone interact. energy: -0.334 local terms energy: -474.578616 where: bonds (distance) C4'-P energy: -104.464 bonds (distance) P-C4' energy: -117.756 flat angles C4'-P-C4' energy: -112.943 flat angles P-C4'-P energy: -62.934 tors. eta vs tors. theta energy: -76.481 Dist. restrs. and SS energy: 23.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -1297.884784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.884784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.788941 (E_RNA) where: Base-Base interactions energy: -903.188 where: short stacking energy: -410.411 Base-Backbone interact. energy: 0.566 local terms energy: -452.166993 where: bonds (distance) C4'-P energy: -92.572 bonds (distance) P-C4' energy: -98.688 flat angles C4'-P-C4' energy: -101.876 flat angles P-C4'-P energy: -61.640 tors. eta vs tors. theta energy: -97.391 Dist. restrs. and SS energy: 56.904 (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: 5 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -1161.231843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.231843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.958706 (E_RNA) where: Base-Base interactions energy: -817.269 where: short stacking energy: -337.589 Base-Backbone interact. energy: -1.052 local terms energy: -381.638237 where: bonds (distance) C4'-P energy: -83.074 bonds (distance) P-C4' energy: -90.529 flat angles C4'-P-C4' energy: -95.370 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: 38.727 (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: 3 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -1032.132001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.132001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.835565 (E_RNA) where: Base-Base interactions energy: -677.938 where: short stacking energy: -283.725 Base-Backbone interact. energy: 0.305 local terms energy: -386.202943 where: bonds (distance) C4'-P energy: -82.118 bonds (distance) P-C4' energy: -94.828 flat angles C4'-P-C4' energy: -98.155 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 31.704 (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: 2 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -1019.754781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.754781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.047596 (E_RNA) where: Base-Base interactions energy: -649.621 where: short stacking energy: -302.886 Base-Backbone interact. energy: -0.155 local terms energy: -409.271412 where: bonds (distance) C4'-P energy: -109.005 bonds (distance) P-C4' energy: -95.306 flat angles C4'-P-C4' energy: -84.610 flat angles P-C4'-P energy: -56.331 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 39.293 (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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1012.052485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.052485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.467849 (E_RNA) where: Base-Base interactions energy: -734.577 where: short stacking energy: -333.294 Base-Backbone interact. energy: -2.088 local terms energy: -332.802697 where: bonds (distance) C4'-P energy: -76.936 bonds (distance) P-C4' energy: -83.376 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -74.621 Dist. restrs. and SS energy: 57.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1612.337452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.337452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.245898 (E_RNA) where: Base-Base interactions energy: -1120.955 where: short stacking energy: -524.605 Base-Backbone interact. energy: -0.661 local terms energy: -511.630066 where: bonds (distance) C4'-P energy: -108.097 bonds (distance) P-C4' energy: -101.849 flat angles C4'-P-C4' energy: -117.922 flat angles P-C4'-P energy: -69.530 tors. eta vs tors. theta energy: -114.232 Dist. restrs. and SS energy: 20.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -1495.548938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.548938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.296873 (E_RNA) where: Base-Base interactions energy: -1025.773 where: short stacking energy: -468.842 Base-Backbone interact. energy: 0.237 local terms energy: -485.761768 where: bonds (distance) C4'-P energy: -104.244 bonds (distance) P-C4' energy: -119.229 flat angles C4'-P-C4' energy: -105.710 flat angles P-C4'-P energy: -62.212 tors. eta vs tors. theta energy: -94.367 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -1413.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.343420 (E_RNA) where: Base-Base interactions energy: -976.574 where: short stacking energy: -438.055 Base-Backbone interact. energy: 0.565 local terms energy: -454.334513 where: bonds (distance) C4'-P energy: -108.948 bonds (distance) P-C4' energy: -105.453 flat angles C4'-P-C4' energy: -98.901 flat angles P-C4'-P energy: -63.201 tors. eta vs tors. theta energy: -77.831 Dist. restrs. and SS energy: 16.586 (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: 1 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -1334.136977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.136977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.803485 (E_RNA) where: Base-Base interactions energy: -943.649 where: short stacking energy: -417.709 Base-Backbone interact. energy: 0.126 local terms energy: -440.280549 where: bonds (distance) C4'-P energy: -96.391 bonds (distance) P-C4' energy: -104.472 flat angles C4'-P-C4' energy: -80.788 flat angles P-C4'-P energy: -75.192 tors. eta vs tors. theta energy: -83.438 Dist. restrs. and SS energy: 49.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -1186.808580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.808580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.535376 (E_RNA) where: Base-Base interactions energy: -798.601 where: short stacking energy: -338.092 Base-Backbone interact. energy: 3.065 local terms energy: -420.999460 where: bonds (distance) C4'-P energy: -79.967 bonds (distance) P-C4' energy: -113.108 flat angles C4'-P-C4' energy: -103.019 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 29.727 (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: 3 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -1040.333355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.333355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.353526 (E_RNA) where: Base-Base interactions energy: -707.557 where: short stacking energy: -336.808 Base-Backbone interact. energy: -0.820 local terms energy: -374.976103 where: bonds (distance) C4'-P energy: -81.532 bonds (distance) P-C4' energy: -98.879 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -51.885 tors. eta vs tors. theta energy: -69.571 Dist. restrs. and SS energy: 43.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -1100.679671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.679671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.549201 (E_RNA) where: Base-Base interactions energy: -743.149 where: short stacking energy: -300.845 Base-Backbone interact. energy: -1.451 local terms energy: -389.950063 where: bonds (distance) C4'-P energy: -83.656 bonds (distance) P-C4' energy: -88.795 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: 33.870 (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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1079.558050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.558050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.021315 (E_RNA) where: Base-Base interactions energy: -807.932 where: short stacking energy: -323.595 Base-Backbone interact. energy: 5.941 local terms energy: -327.029921 where: bonds (distance) C4'-P energy: -75.004 bonds (distance) P-C4' energy: -86.788 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 49.463 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1591.082095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.082095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.177544 (E_RNA) where: Base-Base interactions energy: -1105.630 where: short stacking energy: -508.033 Base-Backbone interact. energy: 0.007 local terms energy: -513.554556 where: bonds (distance) C4'-P energy: -101.878 bonds (distance) P-C4' energy: -109.142 flat angles C4'-P-C4' energy: -115.054 flat angles P-C4'-P energy: -77.577 tors. eta vs tors. theta energy: -109.903 Dist. restrs. and SS energy: 28.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -1537.806086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.806086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.956607 (E_RNA) where: Base-Base interactions energy: -1051.688 where: short stacking energy: -442.838 Base-Backbone interact. energy: -2.838 local terms energy: -496.431219 where: bonds (distance) C4'-P energy: -115.187 bonds (distance) P-C4' energy: -112.368 flat angles C4'-P-C4' energy: -104.129 flat angles P-C4'-P energy: -72.841 tors. eta vs tors. theta energy: -91.907 Dist. restrs. and SS energy: 13.151 (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: 8 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -1440.558596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.558596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.992479 (E_RNA) where: Base-Base interactions energy: -983.115 where: short stacking energy: -426.781 Base-Backbone interact. energy: -1.094 local terms energy: -474.783873 where: bonds (distance) C4'-P energy: -107.189 bonds (distance) P-C4' energy: -97.624 flat angles C4'-P-C4' energy: -107.091 flat angles P-C4'-P energy: -79.842 tors. eta vs tors. theta energy: -83.037 Dist. restrs. and SS energy: 18.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -1364.246149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.246149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.557698 (E_RNA) where: Base-Base interactions energy: -991.100 where: short stacking energy: -450.883 Base-Backbone interact. energy: -1.685 local terms energy: -424.772693 where: bonds (distance) C4'-P energy: -87.099 bonds (distance) P-C4' energy: -94.475 flat angles C4'-P-C4' energy: -94.659 flat angles P-C4'-P energy: -55.949 tors. eta vs tors. theta energy: -92.590 Dist. restrs. and SS energy: 53.312 (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: 5 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -1213.949637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.949637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.772272 (E_RNA) where: Base-Base interactions energy: -824.271 where: short stacking energy: -347.177 Base-Backbone interact. energy: 0.231 local terms energy: -415.732441 where: bonds (distance) C4'-P energy: -99.526 bonds (distance) P-C4' energy: -107.740 flat angles C4'-P-C4' energy: -98.997 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -75.729 Dist. restrs. and SS energy: 25.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -1051.429997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.429997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.305321 (E_RNA) where: Base-Base interactions energy: -738.303 where: short stacking energy: -327.460 Base-Backbone interact. energy: 13.880 local terms energy: -363.882148 where: bonds (distance) C4'-P energy: -100.170 bonds (distance) P-C4' energy: -87.490 flat angles C4'-P-C4' energy: -71.346 flat angles P-C4'-P energy: -59.599 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 36.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -1095.522098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.522098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.594605 (E_RNA) where: Base-Base interactions energy: -734.712 where: short stacking energy: -315.734 Base-Backbone interact. energy: -1.594 local terms energy: -395.289129 where: bonds (distance) C4'-P energy: -87.227 bonds (distance) P-C4' energy: -103.553 flat angles C4'-P-C4' energy: -92.222 flat angles P-C4'-P energy: -48.786 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 36.073 (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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1070.958791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.958791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.884200 (E_RNA) where: Base-Base interactions energy: -750.605 where: short stacking energy: -313.180 Base-Backbone interact. energy: -3.652 local terms energy: -358.627944 where: bonds (distance) C4'-P energy: -89.484 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -69.851 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: 41.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1630.082898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.082898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.686811 (E_RNA) where: Base-Base interactions energy: -1141.644 where: short stacking energy: -521.577 Base-Backbone interact. energy: 0.752 local terms energy: -512.794397 where: bonds (distance) C4'-P energy: -91.177 bonds (distance) P-C4' energy: -117.375 flat angles C4'-P-C4' energy: -107.698 flat angles P-C4'-P energy: -83.410 tors. eta vs tors. theta energy: -113.134 Dist. restrs. and SS energy: 23.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -1562.585739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.585739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.244054 (E_RNA) where: Base-Base interactions energy: -1092.388 where: short stacking energy: -473.195 Base-Backbone interact. energy: -1.603 local terms energy: -485.253399 where: bonds (distance) C4'-P energy: -99.033 bonds (distance) P-C4' energy: -108.910 flat angles C4'-P-C4' energy: -94.525 flat angles P-C4'-P energy: -75.986 tors. eta vs tors. theta energy: -106.800 Dist. restrs. and SS energy: 16.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -1442.775303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.775303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.557000 (E_RNA) where: Base-Base interactions energy: -991.838 where: short stacking energy: -441.970 Base-Backbone interact. energy: -1.440 local terms energy: -468.278643 where: bonds (distance) C4'-P energy: -101.797 bonds (distance) P-C4' energy: -103.556 flat angles C4'-P-C4' energy: -101.035 flat angles P-C4'-P energy: -78.796 tors. eta vs tors. theta energy: -83.095 Dist. restrs. and SS energy: 18.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -1365.214582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.214582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.315236 (E_RNA) where: Base-Base interactions energy: -956.406 where: short stacking energy: -400.279 Base-Backbone interact. energy: 1.463 local terms energy: -450.371316 where: bonds (distance) C4'-P energy: -91.862 bonds (distance) P-C4' energy: -106.758 flat angles C4'-P-C4' energy: -101.426 flat angles P-C4'-P energy: -67.877 tors. eta vs tors. theta energy: -82.448 Dist. restrs. and SS energy: 40.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -1201.577897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.577897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.347175 (E_RNA) where: Base-Base interactions energy: -805.706 where: short stacking energy: -312.894 Base-Backbone interact. energy: 0.260 local terms energy: -424.900550 where: bonds (distance) C4'-P energy: -102.486 bonds (distance) P-C4' energy: -105.130 flat angles C4'-P-C4' energy: -97.342 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -71.190 Dist. restrs. and SS energy: 28.769 (S_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: 1.221429 Total energy: -1162.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.223528 (E_RNA) where: Base-Base interactions energy: -786.390 where: short stacking energy: -326.017 Base-Backbone interact. energy: 0.033 local terms energy: -399.866553 where: bonds (distance) C4'-P energy: -79.398 bonds (distance) P-C4' energy: -101.630 flat angles C4'-P-C4' energy: -105.854 flat angles P-C4'-P energy: -46.058 tors. eta vs tors. theta energy: -66.927 Dist. restrs. and SS energy: 24.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -1049.247266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.247266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.206908 (E_RNA) where: Base-Base interactions energy: -735.469 where: short stacking energy: -297.533 Base-Backbone interact. energy: 3.827 local terms energy: -338.565415 where: bonds (distance) C4'-P energy: -78.994 bonds (distance) P-C4' energy: -77.661 flat angles C4'-P-C4' energy: -73.463 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 20.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1057.913978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.913978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.756960 (E_RNA) where: Base-Base interactions energy: -752.030 where: short stacking energy: -315.520 Base-Backbone interact. energy: 9.285 local terms energy: -358.012171 where: bonds (distance) C4'-P energy: -85.710 bonds (distance) P-C4' energy: -75.848 flat angles C4'-P-C4' energy: -79.149 flat angles P-C4'-P energy: -54.347 tors. eta vs tors. theta energy: -62.958 Dist. restrs. and SS energy: 42.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1635.055142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.055142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.615936 (E_RNA) where: Base-Base interactions energy: -1127.303 where: short stacking energy: -519.571 Base-Backbone interact. energy: -2.721 local terms energy: -530.591785 where: bonds (distance) C4'-P energy: -100.009 bonds (distance) P-C4' energy: -120.090 flat angles C4'-P-C4' energy: -112.312 flat angles P-C4'-P energy: -85.428 tors. eta vs tors. theta energy: -112.752 Dist. restrs. and SS energy: 25.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -1555.521044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.521044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.011410 (E_RNA) where: Base-Base interactions energy: -1091.990 where: short stacking energy: -464.133 Base-Backbone interact. energy: 2.242 local terms energy: -479.263613 where: bonds (distance) C4'-P energy: -98.678 bonds (distance) P-C4' energy: -98.276 flat angles C4'-P-C4' energy: -107.883 flat angles P-C4'-P energy: -73.089 tors. eta vs tors. theta energy: -101.338 Dist. restrs. and SS energy: 13.490 (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: 8 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -1442.065856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.065856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.529101 (E_RNA) where: Base-Base interactions energy: -996.403 where: short stacking energy: -431.416 Base-Backbone interact. energy: -1.056 local terms energy: -459.070285 where: bonds (distance) C4'-P energy: -96.824 bonds (distance) P-C4' energy: -104.702 flat angles C4'-P-C4' energy: -95.122 flat angles P-C4'-P energy: -62.181 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: 14.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -1366.749120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.749120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.458097 (E_RNA) where: Base-Base interactions energy: -969.193 where: short stacking energy: -431.947 Base-Backbone interact. energy: -2.234 local terms energy: -433.030918 where: bonds (distance) C4'-P energy: -95.088 bonds (distance) P-C4' energy: -89.285 flat angles C4'-P-C4' energy: -104.021 flat angles P-C4'-P energy: -60.445 tors. eta vs tors. theta energy: -84.192 Dist. restrs. and SS energy: 37.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -1173.436212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.436212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.106982 (E_RNA) where: Base-Base interactions energy: -802.857 where: short stacking energy: -325.678 Base-Backbone interact. energy: 3.934 local terms energy: -410.184027 where: bonds (distance) C4'-P energy: -98.055 bonds (distance) P-C4' energy: -108.351 flat angles C4'-P-C4' energy: -92.361 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 35.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -1158.905896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.905896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.343624 (E_RNA) where: Base-Base interactions energy: -778.016 where: short stacking energy: -337.092 Base-Backbone interact. energy: 4.383 local terms energy: -413.710690 where: bonds (distance) C4'-P energy: -88.966 bonds (distance) P-C4' energy: -108.002 flat angles C4'-P-C4' energy: -101.133 flat angles P-C4'-P energy: -56.692 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 28.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -1118.160912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.160912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.439438 (E_RNA) where: Base-Base interactions energy: -783.868 where: short stacking energy: -337.621 Base-Backbone interact. energy: 2.668 local terms energy: -383.238890 where: bonds (distance) C4'-P energy: -101.627 bonds (distance) P-C4' energy: -86.837 flat angles C4'-P-C4' energy: -83.361 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -73.391 Dist. restrs. and SS energy: 46.279 (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: 20 Temperature: 1.350000 Total energy: -965.738448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.738448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.092971 (E_RNA) where: Base-Base interactions energy: -658.004 where: short stacking energy: -246.533 Base-Backbone interact. energy: -1.964 local terms energy: -330.124223 where: bonds (distance) C4'-P energy: -89.276 bonds (distance) P-C4' energy: -94.876 flat angles C4'-P-C4' energy: -85.164 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 24.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1634.542548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.542548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.164962 (E_RNA) where: Base-Base interactions energy: -1129.987 where: short stacking energy: -527.089 Base-Backbone interact. energy: -5.406 local terms energy: -526.772319 where: bonds (distance) C4'-P energy: -115.253 bonds (distance) P-C4' energy: -110.258 flat angles C4'-P-C4' energy: -121.991 flat angles P-C4'-P energy: -66.548 tors. eta vs tors. theta energy: -112.723 Dist. restrs. and SS energy: 27.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -1567.251654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.251654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.305812 (E_RNA) where: Base-Base interactions energy: -1078.694 where: short stacking energy: -455.258 Base-Backbone interact. energy: -0.863 local terms energy: -502.748128 where: bonds (distance) C4'-P energy: -101.078 bonds (distance) P-C4' energy: -118.056 flat angles C4'-P-C4' energy: -103.721 flat angles P-C4'-P energy: -80.391 tors. eta vs tors. theta energy: -99.502 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: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -1487.746892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.746892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.886558 (E_RNA) where: Base-Base interactions energy: -1043.696 where: short stacking energy: -447.844 Base-Backbone interact. energy: 3.244 local terms energy: -466.434875 where: bonds (distance) C4'-P energy: -104.679 bonds (distance) P-C4' energy: -106.982 flat angles C4'-P-C4' energy: -95.504 flat angles P-C4'-P energy: -69.539 tors. eta vs tors. theta energy: -89.730 Dist. restrs. and SS energy: 19.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -1391.007712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.007712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.163589 (E_RNA) where: Base-Base interactions energy: -947.481 where: short stacking energy: -425.464 Base-Backbone interact. energy: 1.976 local terms energy: -493.658713 where: bonds (distance) C4'-P energy: -101.562 bonds (distance) P-C4' energy: -120.487 flat angles C4'-P-C4' energy: -107.622 flat angles P-C4'-P energy: -73.505 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: 48.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -1185.230324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.230324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.017635 (E_RNA) where: Base-Base interactions energy: -822.047 where: short stacking energy: -356.972 Base-Backbone interact. energy: -0.777 local terms energy: -398.194154 where: bonds (distance) C4'-P energy: -99.380 bonds (distance) P-C4' energy: -87.284 flat angles C4'-P-C4' energy: -94.372 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 35.787 (S_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: 1.221429 Total energy: -1171.847908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.847908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.664102 (E_RNA) where: Base-Base interactions energy: -812.426 where: short stacking energy: -342.517 Base-Backbone interact. energy: -0.698 local terms energy: -378.540248 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -92.428 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -51.257 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: 19.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -1155.615898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.615898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.042999 (E_RNA) where: Base-Base interactions energy: -818.974 where: short stacking energy: -352.772 Base-Backbone interact. energy: 3.849 local terms energy: -374.918744 where: bonds (distance) C4'-P energy: -86.390 bonds (distance) P-C4' energy: -86.017 flat angles C4'-P-C4' energy: -78.278 flat angles P-C4'-P energy: -50.417 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: 34.427 (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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1013.494789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.494789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.783468 (E_RNA) where: Base-Base interactions energy: -687.621 where: short stacking energy: -275.473 Base-Backbone interact. energy: -1.905 local terms energy: -348.257203 where: bonds (distance) C4'-P energy: -92.052 bonds (distance) P-C4' energy: -93.921 flat angles C4'-P-C4' energy: -83.944 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 24.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1646.382911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.382911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.644852 (E_RNA) where: Base-Base interactions energy: -1137.378 where: short stacking energy: -531.059 Base-Backbone interact. energy: -2.411 local terms energy: -529.855523 where: bonds (distance) C4'-P energy: -99.119 bonds (distance) P-C4' energy: -115.524 flat angles C4'-P-C4' energy: -116.988 flat angles P-C4'-P energy: -82.380 tors. eta vs tors. theta energy: -115.845 Dist. restrs. and SS energy: 23.262 (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: 6 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -1565.648069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.648069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.154920 (E_RNA) where: Base-Base interactions energy: -1086.284 where: short stacking energy: -453.681 Base-Backbone interact. energy: -3.096 local terms energy: -488.774941 where: bonds (distance) C4'-P energy: -113.762 bonds (distance) P-C4' energy: -108.365 flat angles C4'-P-C4' energy: -108.041 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -91.717 Dist. restrs. and SS energy: 12.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -1477.025833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.025833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.073364 (E_RNA) where: Base-Base interactions energy: -1037.575 where: short stacking energy: -460.861 Base-Backbone interact. energy: -0.179 local terms energy: -459.319292 where: bonds (distance) C4'-P energy: -88.176 bonds (distance) P-C4' energy: -109.779 flat angles C4'-P-C4' energy: -97.267 flat angles P-C4'-P energy: -65.088 tors. eta vs tors. theta energy: -99.010 Dist. restrs. and SS energy: 20.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -1393.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.344811 (E_RNA) where: Base-Base interactions energy: -962.737 where: short stacking energy: -442.493 Base-Backbone interact. energy: -1.283 local terms energy: -475.324927 where: bonds (distance) C4'-P energy: -99.779 bonds (distance) P-C4' energy: -107.937 flat angles C4'-P-C4' energy: -104.092 flat angles P-C4'-P energy: -69.761 tors. eta vs tors. theta energy: -93.756 Dist. restrs. and SS energy: 45.803 (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: 22 Temperature: 1.157143 Total energy: -1250.652270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.652270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.600518 (E_RNA) where: Base-Base interactions energy: -856.874 where: short stacking energy: -361.633 Base-Backbone interact. energy: 2.651 local terms energy: -415.377284 where: bonds (distance) C4'-P energy: -87.936 bonds (distance) P-C4' energy: -88.116 flat angles C4'-P-C4' energy: -94.660 flat angles P-C4'-P energy: -64.362 tors. eta vs tors. theta energy: -80.303 Dist. restrs. and SS energy: 18.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -1164.284133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.284133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.413360 (E_RNA) where: Base-Base interactions energy: -792.769 where: short stacking energy: -330.078 Base-Backbone interact. energy: -0.019 local terms energy: -403.625458 where: bonds (distance) C4'-P energy: -90.044 bonds (distance) P-C4' energy: -103.330 flat angles C4'-P-C4' energy: -100.256 flat angles P-C4'-P energy: -49.575 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: 32.129 (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: 3 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -1056.605599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.605599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.872618 (E_RNA) where: Base-Base interactions energy: -728.803 where: short stacking energy: -287.028 Base-Backbone interact. energy: 1.383 local terms energy: -354.452166 where: bonds (distance) C4'-P energy: -74.501 bonds (distance) P-C4' energy: -98.484 flat angles C4'-P-C4' energy: -86.999 flat angles P-C4'-P energy: -52.725 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 25.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1102.035618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.035618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.898232 (E_RNA) where: Base-Base interactions energy: -788.524 where: short stacking energy: -349.352 Base-Backbone interact. energy: 9.132 local terms energy: -354.505780 where: bonds (distance) C4'-P energy: -80.708 bonds (distance) P-C4' energy: -97.870 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -51.000 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 31.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1655.872791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.872791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.603609 (E_RNA) where: Base-Base interactions energy: -1146.214 where: short stacking energy: -551.143 Base-Backbone interact. energy: -2.010 local terms energy: -534.380112 where: bonds (distance) C4'-P energy: -103.008 bonds (distance) P-C4' energy: -110.155 flat angles C4'-P-C4' energy: -118.923 flat angles P-C4'-P energy: -83.588 tors. eta vs tors. theta energy: -118.705 Dist. restrs. and SS energy: 26.731 (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: 23 Temperature: 0.964286 Total energy: -1579.375757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.375757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.865659 (E_RNA) where: Base-Base interactions energy: -1087.909 where: short stacking energy: -470.858 Base-Backbone interact. energy: -1.935 local terms energy: -501.021749 where: bonds (distance) C4'-P energy: -89.511 bonds (distance) P-C4' energy: -116.685 flat angles C4'-P-C4' energy: -118.468 flat angles P-C4'-P energy: -79.419 tors. eta vs tors. theta energy: -96.939 Dist. restrs. and SS energy: 11.490 (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: 8 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -1461.289098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.289098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.194469 (E_RNA) where: Base-Base interactions energy: -1010.166 where: short stacking energy: -423.694 Base-Backbone interact. energy: -1.420 local terms energy: -463.607920 where: bonds (distance) C4'-P energy: -106.428 bonds (distance) P-C4' energy: -94.294 flat angles C4'-P-C4' energy: -105.328 flat angles P-C4'-P energy: -59.598 tors. eta vs tors. theta energy: -97.961 Dist. restrs. and SS energy: 13.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -1401.370898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.370898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.117192 (E_RNA) where: Base-Base interactions energy: -974.705 where: short stacking energy: -420.365 Base-Backbone interact. energy: -1.361 local terms energy: -464.051222 where: bonds (distance) C4'-P energy: -96.046 bonds (distance) P-C4' energy: -101.265 flat angles C4'-P-C4' energy: -93.679 flat angles P-C4'-P energy: -79.212 tors. eta vs tors. theta energy: -93.849 Dist. restrs. and SS energy: 38.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -1245.983715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.983715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.129178 (E_RNA) where: Base-Base interactions energy: -859.887 where: short stacking energy: -360.522 Base-Backbone interact. energy: -0.632 local terms energy: -403.609948 where: bonds (distance) C4'-P energy: -95.774 bonds (distance) P-C4' energy: -93.505 flat angles C4'-P-C4' energy: -89.193 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -81.524 Dist. restrs. and SS energy: 18.145 (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: 23 Temperature: 1.221429 Total energy: -1179.839434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.839434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.694884 (E_RNA) where: Base-Base interactions energy: -807.667 where: short stacking energy: -326.573 Base-Backbone interact. energy: 2.330 local terms energy: -402.357568 where: bonds (distance) C4'-P energy: -84.177 bonds (distance) P-C4' energy: -102.705 flat angles C4'-P-C4' energy: -97.437 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 27.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -1046.393739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.393739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.165191 (E_RNA) where: Base-Base interactions energy: -738.936 where: short stacking energy: -321.586 Base-Backbone interact. energy: -3.397 local terms energy: -336.832260 where: bonds (distance) C4'-P energy: -79.528 bonds (distance) P-C4' energy: -83.575 flat angles C4'-P-C4' energy: -83.400 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 32.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1083.220345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.220345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.645747 (E_RNA) where: Base-Base interactions energy: -769.407 where: short stacking energy: -308.209 Base-Backbone interact. energy: 5.487 local terms energy: -340.726565 where: bonds (distance) C4'-P energy: -87.425 bonds (distance) P-C4' energy: -83.158 flat angles C4'-P-C4' energy: -73.254 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 21.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1650.035824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.035824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.446632 (E_RNA) where: Base-Base interactions energy: -1134.314 where: short stacking energy: -537.230 Base-Backbone interact. energy: -2.921 local terms energy: -540.211716 where: bonds (distance) C4'-P energy: -103.717 bonds (distance) P-C4' energy: -131.854 flat angles C4'-P-C4' energy: -122.743 flat angles P-C4'-P energy: -67.864 tors. eta vs tors. theta energy: -114.034 Dist. restrs. and SS energy: 27.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -1602.625330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.625330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.891145 (E_RNA) where: Base-Base interactions energy: -1105.209 where: short stacking energy: -471.528 Base-Backbone interact. energy: -1.786 local terms energy: -509.896150 where: bonds (distance) C4'-P energy: -114.607 bonds (distance) P-C4' energy: -107.448 flat angles C4'-P-C4' energy: -108.357 flat angles P-C4'-P energy: -74.462 tors. eta vs tors. theta energy: -105.023 Dist. restrs. and SS energy: 14.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -1471.913850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.913850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.680275 (E_RNA) where: Base-Base interactions energy: -1016.584 where: short stacking energy: -417.919 Base-Backbone interact. energy: 0.499 local terms energy: -473.595578 where: bonds (distance) C4'-P energy: -93.914 bonds (distance) P-C4' energy: -102.897 flat angles C4'-P-C4' energy: -125.125 flat angles P-C4'-P energy: -63.292 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: 17.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -1391.028390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.598318 (E_RNA) where: Base-Base interactions energy: -969.523 where: short stacking energy: -436.890 Base-Backbone interact. energy: -1.551 local terms energy: -464.524790 where: bonds (distance) C4'-P energy: -101.515 bonds (distance) P-C4' energy: -94.678 flat angles C4'-P-C4' energy: -94.196 flat angles P-C4'-P energy: -77.543 tors. eta vs tors. theta energy: -96.593 Dist. restrs. and SS energy: 44.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -1266.442080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.442080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.421298 (E_RNA) where: Base-Base interactions energy: -889.623 where: short stacking energy: -391.861 Base-Backbone interact. energy: -3.546 local terms energy: -398.251721 where: bonds (distance) C4'-P energy: -100.277 bonds (distance) P-C4' energy: -77.136 flat angles C4'-P-C4' energy: -79.507 flat angles P-C4'-P energy: -60.867 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: 24.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -1104.073225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.073225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.550506 (E_RNA) where: Base-Base interactions energy: -778.125 where: short stacking energy: -321.217 Base-Backbone interact. energy: -2.142 local terms energy: -353.283828 where: bonds (distance) C4'-P energy: -76.274 bonds (distance) P-C4' energy: -71.852 flat angles C4'-P-C4' energy: -94.138 flat angles P-C4'-P energy: -57.249 tors. eta vs tors. theta energy: -53.770 Dist. restrs. and SS energy: 29.477 (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: 7 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -1184.348498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.348498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.230710 (E_RNA) where: Base-Base interactions energy: -826.928 where: short stacking energy: -359.283 Base-Backbone interact. energy: 3.700 local terms energy: -395.002418 where: bonds (distance) C4'-P energy: -93.209 bonds (distance) P-C4' energy: -93.040 flat angles C4'-P-C4' energy: -90.691 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -68.761 Dist. restrs. and SS energy: 33.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1064.483145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.483145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.768500 (E_RNA) where: Base-Base interactions energy: -718.010 where: short stacking energy: -294.973 Base-Backbone interact. energy: -2.084 local terms energy: -371.674493 where: bonds (distance) C4'-P energy: -85.898 bonds (distance) P-C4' energy: -98.112 flat angles C4'-P-C4' energy: -86.252 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 27.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1618.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.045448 (E_RNA) where: Base-Base interactions energy: -1124.196 where: short stacking energy: -516.061 Base-Backbone interact. energy: -3.049 local terms energy: -510.800867 where: bonds (distance) C4'-P energy: -118.313 bonds (distance) P-C4' energy: -95.019 flat angles C4'-P-C4' energy: -115.021 flat angles P-C4'-P energy: -74.359 tors. eta vs tors. theta energy: -108.090 Dist. restrs. and SS energy: 19.230 (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: 6 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -1560.299822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.299822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.576624 (E_RNA) where: Base-Base interactions energy: -1088.313 where: short stacking energy: -449.429 Base-Backbone interact. energy: -0.983 local terms energy: -485.280506 where: bonds (distance) C4'-P energy: -108.134 bonds (distance) P-C4' energy: -93.829 flat angles C4'-P-C4' energy: -107.533 flat angles P-C4'-P energy: -69.377 tors. eta vs tors. theta energy: -106.408 Dist. restrs. and SS energy: 14.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -1474.056326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.056326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.403817 (E_RNA) where: Base-Base interactions energy: -1019.609 where: short stacking energy: -443.104 Base-Backbone interact. energy: -1.023 local terms energy: -470.772211 where: bonds (distance) C4'-P energy: -103.849 bonds (distance) P-C4' energy: -103.288 flat angles C4'-P-C4' energy: -112.589 flat angles P-C4'-P energy: -70.509 tors. eta vs tors. theta energy: -80.538 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: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -1407.700914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.700914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.373771 (E_RNA) where: Base-Base interactions energy: -1016.391 where: short stacking energy: -464.735 Base-Backbone interact. energy: 4.506 local terms energy: -441.488003 where: bonds (distance) C4'-P energy: -91.786 bonds (distance) P-C4' energy: -90.507 flat angles C4'-P-C4' energy: -99.551 flat angles P-C4'-P energy: -64.755 tors. eta vs tors. theta energy: -94.888 Dist. restrs. and SS energy: 45.673 (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: 2 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -1256.793601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.793601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.509795 (E_RNA) where: Base-Base interactions energy: -864.680 where: short stacking energy: -388.132 Base-Backbone interact. energy: -1.005 local terms energy: -413.824746 where: bonds (distance) C4'-P energy: -89.264 bonds (distance) P-C4' energy: -95.629 flat angles C4'-P-C4' energy: -92.499 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -78.659 Dist. restrs. and SS energy: 22.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -1170.705604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.705604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.194961 (E_RNA) where: Base-Base interactions energy: -822.266 where: short stacking energy: -342.882 Base-Backbone interact. energy: 0.495 local terms energy: -374.423901 where: bonds (distance) C4'-P energy: -75.316 bonds (distance) P-C4' energy: -85.143 flat angles C4'-P-C4' energy: -91.186 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: 25.489 (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: 25 Temperature: 1.285714 Total energy: -1049.404618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.404618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.403062 (E_RNA) where: Base-Base interactions energy: -730.457 where: short stacking energy: -300.366 Base-Backbone interact. energy: 0.237 local terms energy: -361.183357 where: bonds (distance) C4'-P energy: -88.274 bonds (distance) P-C4' energy: -81.777 flat angles C4'-P-C4' energy: -77.110 flat angles P-C4'-P energy: -54.100 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 41.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1136.253255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.253255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.223669 (E_RNA) where: Base-Base interactions energy: -777.832 where: short stacking energy: -348.789 Base-Backbone interact. energy: -2.087 local terms energy: -384.304538 where: bonds (distance) C4'-P energy: -97.197 bonds (distance) P-C4' energy: -81.370 flat angles C4'-P-C4' energy: -85.292 flat angles P-C4'-P energy: -57.269 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: 27.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1658.437926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.437926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.510319 (E_RNA) where: Base-Base interactions energy: -1147.718 where: short stacking energy: -525.442 Base-Backbone interact. energy: -0.078 local terms energy: -530.714422 where: bonds (distance) C4'-P energy: -112.418 bonds (distance) P-C4' energy: -110.725 flat angles C4'-P-C4' energy: -115.515 flat angles P-C4'-P energy: -76.182 tors. eta vs tors. theta energy: -115.874 Dist. restrs. and SS energy: 20.072 (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: 26 Temperature: 0.964286 Total energy: -1551.573613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.573613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.432573 (E_RNA) where: Base-Base interactions energy: -1089.101 where: short stacking energy: -449.940 Base-Backbone interact. energy: -3.590 local terms energy: -471.741813 where: bonds (distance) C4'-P energy: -100.296 bonds (distance) P-C4' energy: -109.935 flat angles C4'-P-C4' energy: -105.231 flat angles P-C4'-P energy: -66.379 tors. eta vs tors. theta energy: -89.900 Dist. restrs. and SS energy: 12.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -1524.924079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.924079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.922962 (E_RNA) where: Base-Base interactions energy: -1068.672 where: short stacking energy: -489.764 Base-Backbone interact. energy: -0.885 local terms energy: -470.366474 where: bonds (distance) C4'-P energy: -91.059 bonds (distance) P-C4' energy: -109.211 flat angles C4'-P-C4' energy: -104.174 flat angles P-C4'-P energy: -69.468 tors. eta vs tors. theta energy: -96.454 Dist. restrs. and SS energy: 14.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -1396.817410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.817410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.600003 (E_RNA) where: Base-Base interactions energy: -968.665 where: short stacking energy: -441.752 Base-Backbone interact. energy: 0.660 local terms energy: -478.595002 where: bonds (distance) C4'-P energy: -106.241 bonds (distance) P-C4' energy: -111.670 flat angles C4'-P-C4' energy: -97.745 flat angles P-C4'-P energy: -73.242 tors. eta vs tors. theta energy: -89.697 Dist. restrs. and SS energy: 49.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -1257.752943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.752943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.048595 (E_RNA) where: Base-Base interactions energy: -869.801 where: short stacking energy: -381.348 Base-Backbone interact. energy: 2.627 local terms energy: -413.874151 where: bonds (distance) C4'-P energy: -97.102 bonds (distance) P-C4' energy: -93.464 flat angles C4'-P-C4' energy: -98.486 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: 23.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -1245.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.668825 (E_RNA) where: Base-Base interactions energy: -838.338 where: short stacking energy: -365.015 Base-Backbone interact. energy: 2.754 local terms energy: -436.085123 where: bonds (distance) C4'-P energy: -102.930 bonds (distance) P-C4' energy: -91.581 flat angles C4'-P-C4' energy: -97.927 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -76.700 Dist. restrs. and SS energy: 25.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -1109.634003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.634003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.250900 (E_RNA) where: Base-Base interactions energy: -750.631 where: short stacking energy: -313.998 Base-Backbone interact. energy: -2.001 local terms energy: -383.619004 where: bonds (distance) C4'-P energy: -94.468 bonds (distance) P-C4' energy: -90.870 flat angles C4'-P-C4' energy: -100.979 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 26.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1007.456168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.456168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.723494 (E_RNA) where: Base-Base interactions energy: -685.031 where: short stacking energy: -278.117 Base-Backbone interact. energy: 7.509 local terms energy: -356.201612 where: bonds (distance) C4'-P energy: -92.231 bonds (distance) P-C4' energy: -89.533 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 26.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1698.643559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.643559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.710075 (E_RNA) where: Base-Base interactions energy: -1176.946 where: short stacking energy: -524.859 Base-Backbone interact. energy: 0.177 local terms energy: -540.941070 where: bonds (distance) C4'-P energy: -114.797 bonds (distance) P-C4' energy: -112.612 flat angles C4'-P-C4' energy: -117.133 flat angles P-C4'-P energy: -69.988 tors. eta vs tors. theta energy: -126.411 Dist. restrs. and SS energy: 19.067 (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: 27 Temperature: 0.964286 Total energy: -1559.408472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.408472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.129137 (E_RNA) where: Base-Base interactions energy: -1087.286 where: short stacking energy: -456.274 Base-Backbone interact. energy: -5.354 local terms energy: -481.489219 where: bonds (distance) C4'-P energy: -95.417 bonds (distance) P-C4' energy: -102.271 flat angles C4'-P-C4' energy: -123.460 flat angles P-C4'-P energy: -61.408 tors. eta vs tors. theta energy: -98.933 Dist. restrs. and SS energy: 14.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -1480.980786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.980786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.384134 (E_RNA) where: Base-Base interactions energy: -1049.798 where: short stacking energy: -438.352 Base-Backbone interact. energy: -0.095 local terms energy: -448.491275 where: bonds (distance) C4'-P energy: -88.819 bonds (distance) P-C4' energy: -116.399 flat angles C4'-P-C4' energy: -103.838 flat angles P-C4'-P energy: -52.694 tors. eta vs tors. theta energy: -86.742 Dist. restrs. and SS energy: 17.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -1452.295033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.295033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.830679 (E_RNA) where: Base-Base interactions energy: -988.756 where: short stacking energy: -451.809 Base-Backbone interact. energy: 0.242 local terms energy: -503.316611 where: bonds (distance) C4'-P energy: -96.592 bonds (distance) P-C4' energy: -106.355 flat angles C4'-P-C4' energy: -114.195 flat angles P-C4'-P energy: -73.329 tors. eta vs tors. theta energy: -112.846 Dist. restrs. and SS energy: 39.536 (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: 2 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -1267.172976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.172976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.268052 (E_RNA) where: Base-Base interactions energy: -881.340 where: short stacking energy: -368.474 Base-Backbone interact. energy: -2.179 local terms energy: -412.748942 where: bonds (distance) C4'-P energy: -80.518 bonds (distance) P-C4' energy: -101.954 flat angles C4'-P-C4' energy: -95.392 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: 29.095 (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: 7 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -1298.000564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.000564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.236426 (E_RNA) where: Base-Base interactions energy: -910.486 where: short stacking energy: -339.617 Base-Backbone interact. energy: -1.095 local terms energy: -413.655921 where: bonds (distance) C4'-P energy: -94.787 bonds (distance) P-C4' energy: -105.481 flat angles C4'-P-C4' energy: -78.947 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -83.254 Dist. restrs. and SS energy: 27.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -1074.401038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.401038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.349856 (E_RNA) where: Base-Base interactions energy: -722.101 where: short stacking energy: -297.538 Base-Backbone interact. energy: -1.523 local terms energy: -375.725303 where: bonds (distance) C4'-P energy: -98.984 bonds (distance) P-C4' energy: -84.664 flat angles C4'-P-C4' energy: -82.712 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 24.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1062.286286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.286286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.976656 (E_RNA) where: Base-Base interactions energy: -762.813 where: short stacking energy: -333.829 Base-Backbone interact. energy: -0.647 local terms energy: -338.516152 where: bonds (distance) C4'-P energy: -76.621 bonds (distance) P-C4' energy: -79.356 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 39.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1681.501113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.501113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.706624 (E_RNA) where: Base-Base interactions energy: -1153.179 where: short stacking energy: -554.910 Base-Backbone interact. energy: 1.407 local terms energy: -548.934803 where: bonds (distance) C4'-P energy: -109.630 bonds (distance) P-C4' energy: -114.915 flat angles C4'-P-C4' energy: -117.938 flat angles P-C4'-P energy: -75.875 tors. eta vs tors. theta energy: -130.578 Dist. restrs. and SS energy: 19.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -1551.002859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.002859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.639258 (E_RNA) where: Base-Base interactions energy: -1066.190 where: short stacking energy: -458.760 Base-Backbone interact. energy: -1.867 local terms energy: -496.582150 where: bonds (distance) C4'-P energy: -110.251 bonds (distance) P-C4' energy: -103.239 flat angles C4'-P-C4' energy: -110.273 flat angles P-C4'-P energy: -70.232 tors. eta vs tors. theta energy: -102.587 Dist. restrs. and SS energy: 13.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -1486.193170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.193170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.818242 (E_RNA) where: Base-Base interactions energy: -1008.158 where: short stacking energy: -401.545 Base-Backbone interact. energy: -0.012 local terms energy: -490.647375 where: bonds (distance) C4'-P energy: -107.750 bonds (distance) P-C4' energy: -112.102 flat angles C4'-P-C4' energy: -107.738 flat angles P-C4'-P energy: -76.391 tors. eta vs tors. theta energy: -86.667 Dist. restrs. and SS energy: 12.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -1379.017732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.017732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.853531 (E_RNA) where: Base-Base interactions energy: -969.907 where: short stacking energy: -439.627 Base-Backbone interact. energy: -0.696 local terms energy: -455.251133 where: bonds (distance) C4'-P energy: -99.128 bonds (distance) P-C4' energy: -112.041 flat angles C4'-P-C4' energy: -96.943 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -93.007 Dist. restrs. and SS energy: 46.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -1339.252317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.252317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.285366 (E_RNA) where: Base-Base interactions energy: -913.324 where: short stacking energy: -374.794 Base-Backbone interact. energy: 0.036 local terms energy: -459.996822 where: bonds (distance) C4'-P energy: -91.478 bonds (distance) P-C4' energy: -104.491 flat angles C4'-P-C4' energy: -120.824 flat angles P-C4'-P energy: -62.332 tors. eta vs tors. theta energy: -80.873 Dist. restrs. and SS energy: 34.033 (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: 2 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -1200.887700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.887700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.209472 (E_RNA) where: Base-Base interactions energy: -828.273 where: short stacking energy: -343.260 Base-Backbone interact. energy: -2.449 local terms energy: -400.487621 where: bonds (distance) C4'-P energy: -104.558 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -95.491 flat angles P-C4'-P energy: -58.621 tors. eta vs tors. theta energy: -76.354 Dist. restrs. and SS energy: 30.322 (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: 5 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -1076.558766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.558766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.246341 (E_RNA) where: Base-Base interactions energy: -764.420 where: short stacking energy: -336.985 Base-Backbone interact. energy: -2.261 local terms energy: -346.565588 where: bonds (distance) C4'-P energy: -84.111 bonds (distance) P-C4' energy: -73.329 flat angles C4'-P-C4' energy: -80.977 flat angles P-C4'-P energy: -50.225 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 36.688 (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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1010.375944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.375944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.802650 (E_RNA) where: Base-Base interactions energy: -750.974 where: short stacking energy: -315.041 Base-Backbone interact. energy: 1.726 local terms energy: -299.554699 where: bonds (distance) C4'-P energy: -84.510 bonds (distance) P-C4' energy: -76.451 flat angles C4'-P-C4' energy: -68.328 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 38.427 (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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1688.172935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.172935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.044354 (E_RNA) where: Base-Base interactions energy: -1144.160 where: short stacking energy: -538.892 Base-Backbone interact. energy: -1.416 local terms energy: -561.468639 where: bonds (distance) C4'-P energy: -111.391 bonds (distance) P-C4' energy: -115.707 flat angles C4'-P-C4' energy: -124.219 flat angles P-C4'-P energy: -77.558 tors. eta vs tors. theta energy: -132.593 Dist. restrs. and SS energy: 18.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -1566.424297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.424297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.048193 (E_RNA) where: Base-Base interactions energy: -1097.480 where: short stacking energy: -484.385 Base-Backbone interact. energy: -1.457 local terms energy: -482.111049 where: bonds (distance) C4'-P energy: -107.379 bonds (distance) P-C4' energy: -100.986 flat angles C4'-P-C4' energy: -117.568 flat angles P-C4'-P energy: -56.326 tors. eta vs tors. theta energy: -99.852 Dist. restrs. and SS energy: 14.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -1523.329086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.329086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.149144 (E_RNA) where: Base-Base interactions energy: -1082.545 where: short stacking energy: -449.535 Base-Backbone interact. energy: -0.728 local terms energy: -459.875721 where: bonds (distance) C4'-P energy: -106.527 bonds (distance) P-C4' energy: -97.704 flat angles C4'-P-C4' energy: -106.192 flat angles P-C4'-P energy: -52.945 tors. eta vs tors. theta energy: -96.508 Dist. restrs. and SS energy: 19.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -1392.335319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.335319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.315940 (E_RNA) where: Base-Base interactions energy: -966.053 where: short stacking energy: -428.158 Base-Backbone interact. energy: -1.114 local terms energy: -468.148582 where: bonds (distance) C4'-P energy: -94.467 bonds (distance) P-C4' energy: -102.808 flat angles C4'-P-C4' energy: -114.517 flat angles P-C4'-P energy: -61.532 tors. eta vs tors. theta energy: -94.825 Dist. restrs. and SS energy: 42.981 (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: 7 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -1359.634299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.634299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.322027 (E_RNA) where: Base-Base interactions energy: -934.020 where: short stacking energy: -397.815 Base-Backbone interact. energy: 2.518 local terms energy: -451.819359 where: bonds (distance) C4'-P energy: -110.091 bonds (distance) P-C4' energy: -107.906 flat angles C4'-P-C4' energy: -102.737 flat angles P-C4'-P energy: -52.328 tors. eta vs tors. theta energy: -78.757 Dist. restrs. and SS energy: 23.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -1245.522515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.522515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.821707 (E_RNA) where: Base-Base interactions energy: -856.370 where: short stacking energy: -337.780 Base-Backbone interact. energy: -0.995 local terms energy: -405.456362 where: bonds (distance) C4'-P energy: -84.873 bonds (distance) P-C4' energy: -96.257 flat angles C4'-P-C4' energy: -100.187 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -77.320 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -1105.632316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.632316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.561834 (E_RNA) where: Base-Base interactions energy: -780.110 where: short stacking energy: -322.177 Base-Backbone interact. energy: -2.678 local terms energy: -354.774272 where: bonds (distance) C4'-P energy: -63.805 bonds (distance) P-C4' energy: -107.837 flat angles C4'-P-C4' energy: -95.649 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 31.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1067.505181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.505181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.364549 (E_RNA) where: Base-Base interactions energy: -761.050 where: short stacking energy: -327.905 Base-Backbone interact. energy: -1.702 local terms energy: -339.612770 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -85.145 flat angles C4'-P-C4' energy: -83.134 flat angles P-C4'-P energy: -44.975 tors. eta vs tors. theta energy: -57.672 Dist. restrs. and SS energy: 34.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1659.845642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.845642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.684217 (E_RNA) where: Base-Base interactions energy: -1141.842 where: short stacking energy: -510.262 Base-Backbone interact. energy: -1.397 local terms energy: -532.445555 where: bonds (distance) C4'-P energy: -109.972 bonds (distance) P-C4' energy: -123.071 flat angles C4'-P-C4' energy: -116.888 flat angles P-C4'-P energy: -65.130 tors. eta vs tors. theta energy: -117.383 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -1570.815084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.815084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.644059 (E_RNA) where: Base-Base interactions energy: -1109.516 where: short stacking energy: -471.317 Base-Backbone interact. energy: -0.105 local terms energy: -478.023006 where: bonds (distance) C4'-P energy: -117.676 bonds (distance) P-C4' energy: -95.428 flat angles C4'-P-C4' energy: -109.912 flat angles P-C4'-P energy: -62.919 tors. eta vs tors. theta energy: -92.088 Dist. restrs. and SS energy: 16.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -1571.308895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.308895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.093147 (E_RNA) where: Base-Base interactions energy: -1108.488 where: short stacking energy: -467.794 Base-Backbone interact. energy: -0.830 local terms energy: -474.774948 where: bonds (distance) C4'-P energy: -104.725 bonds (distance) P-C4' energy: -110.209 flat angles C4'-P-C4' energy: -102.744 flat angles P-C4'-P energy: -63.486 tors. eta vs tors. theta energy: -93.610 Dist. restrs. and SS energy: 12.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -1401.383258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.383258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.469652 (E_RNA) where: Base-Base interactions energy: -966.046 where: short stacking energy: -457.138 Base-Backbone interact. energy: -1.350 local terms energy: -479.073737 where: bonds (distance) C4'-P energy: -106.384 bonds (distance) P-C4' energy: -104.589 flat angles C4'-P-C4' energy: -90.306 flat angles P-C4'-P energy: -67.221 tors. eta vs tors. theta energy: -110.574 Dist. restrs. and SS energy: 45.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -1378.118447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.118447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.131059 (E_RNA) where: Base-Base interactions energy: -996.723 where: short stacking energy: -423.437 Base-Backbone interact. energy: 0.811 local terms energy: -408.218170 where: bonds (distance) C4'-P energy: -87.833 bonds (distance) P-C4' energy: -91.234 flat angles C4'-P-C4' energy: -96.909 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -79.371 Dist. restrs. and SS energy: 26.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -1168.125931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.125931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.637342 (E_RNA) where: Base-Base interactions energy: -806.672 where: short stacking energy: -360.310 Base-Backbone interact. energy: 5.454 local terms energy: -401.419037 where: bonds (distance) C4'-P energy: -101.380 bonds (distance) P-C4' energy: -97.684 flat angles C4'-P-C4' energy: -87.983 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: 34.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -1062.811460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.811460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.648338 (E_RNA) where: Base-Base interactions energy: -718.978 where: short stacking energy: -311.852 Base-Backbone interact. energy: -1.633 local terms energy: -383.037875 where: bonds (distance) C4'-P energy: -95.939 bonds (distance) P-C4' energy: -102.296 flat angles C4'-P-C4' energy: -94.523 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 40.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -986.053886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.053886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.803758 (E_RNA) where: Base-Base interactions energy: -702.862 where: short stacking energy: -289.274 Base-Backbone interact. energy: 6.108 local terms energy: -327.050201 where: bonds (distance) C4'-P energy: -68.796 bonds (distance) P-C4' energy: -82.434 flat angles C4'-P-C4' energy: -78.247 flat angles P-C4'-P energy: -45.894 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 37.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1657.947783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.947783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.271243 (E_RNA) where: Base-Base interactions energy: -1154.355 where: short stacking energy: -532.330 Base-Backbone interact. energy: -2.328 local terms energy: -517.588942 where: bonds (distance) C4'-P energy: -118.268 bonds (distance) P-C4' energy: -92.306 flat angles C4'-P-C4' energy: -121.129 flat angles P-C4'-P energy: -64.709 tors. eta vs tors. theta energy: -121.177 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -1566.448904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.448904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.184100 (E_RNA) where: Base-Base interactions energy: -1083.139 where: short stacking energy: -463.580 Base-Backbone interact. energy: -3.126 local terms energy: -495.919004 where: bonds (distance) C4'-P energy: -104.255 bonds (distance) P-C4' energy: -106.055 flat angles C4'-P-C4' energy: -111.041 flat angles P-C4'-P energy: -77.273 tors. eta vs tors. theta energy: -97.295 Dist. restrs. and SS energy: 15.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -1499.618950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.618950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.279141 (E_RNA) where: Base-Base interactions energy: -1055.960 where: short stacking energy: -438.610 Base-Backbone interact. energy: -2.416 local terms energy: -456.902968 where: bonds (distance) C4'-P energy: -94.861 bonds (distance) P-C4' energy: -101.129 flat angles C4'-P-C4' energy: -105.693 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -90.223 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -1444.391005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.391005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.957171 (E_RNA) where: Base-Base interactions energy: -997.350 where: short stacking energy: -451.572 Base-Backbone interact. energy: 0.310 local terms energy: -488.917042 where: bonds (distance) C4'-P energy: -101.633 bonds (distance) P-C4' energy: -103.525 flat angles C4'-P-C4' energy: -108.992 flat angles P-C4'-P energy: -67.267 tors. eta vs tors. theta energy: -107.501 Dist. restrs. and SS energy: 41.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -1364.044685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.044685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.037425 (E_RNA) where: Base-Base interactions energy: -952.652 where: short stacking energy: -405.941 Base-Backbone interact. energy: 3.678 local terms energy: -439.064313 where: bonds (distance) C4'-P energy: -96.177 bonds (distance) P-C4' energy: -115.323 flat angles C4'-P-C4' energy: -85.345 flat angles P-C4'-P energy: -53.373 tors. eta vs tors. theta energy: -88.846 Dist. restrs. and SS energy: 23.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -1232.562314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.562314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.584865 (E_RNA) where: Base-Base interactions energy: -841.391 where: short stacking energy: -371.405 Base-Backbone interact. energy: 0.996 local terms energy: -417.190622 where: bonds (distance) C4'-P energy: -93.912 bonds (distance) P-C4' energy: -105.511 flat angles C4'-P-C4' energy: -92.410 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: 25.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -1035.791362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.791362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.257566 (E_RNA) where: Base-Base interactions energy: -710.137 where: short stacking energy: -285.306 Base-Backbone interact. energy: 8.662 local terms energy: -366.782087 where: bonds (distance) C4'-P energy: -81.289 bonds (distance) P-C4' energy: -101.895 flat angles C4'-P-C4' energy: -88.948 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 32.466 (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: 31 Temperature: 1.350000 Total energy: -1024.013446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.013446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.927895 (E_RNA) where: Base-Base interactions energy: -706.560 where: short stacking energy: -297.906 Base-Backbone interact. energy: -2.310 local terms energy: -357.058436 where: bonds (distance) C4'-P energy: -88.236 bonds (distance) P-C4' energy: -86.409 flat angles C4'-P-C4' energy: -85.333 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: 41.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1682.955863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.955863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.931185 (E_RNA) where: Base-Base interactions energy: -1152.287 where: short stacking energy: -504.045 Base-Backbone interact. energy: 0.090 local terms energy: -548.733976 where: bonds (distance) C4'-P energy: -117.708 bonds (distance) P-C4' energy: -117.860 flat angles C4'-P-C4' energy: -117.966 flat angles P-C4'-P energy: -77.092 tors. eta vs tors. theta energy: -118.109 Dist. restrs. and SS energy: 17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -1575.438532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.438532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.016854 (E_RNA) where: Base-Base interactions energy: -1106.901 where: short stacking energy: -476.777 Base-Backbone interact. energy: 0.210 local terms energy: -485.325922 where: bonds (distance) C4'-P energy: -86.384 bonds (distance) P-C4' energy: -120.134 flat angles C4'-P-C4' energy: -106.721 flat angles P-C4'-P energy: -70.806 tors. eta vs tors. theta energy: -101.281 Dist. restrs. and SS energy: 16.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -1531.944649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.944649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.873782 (E_RNA) where: Base-Base interactions energy: -1087.138 where: short stacking energy: -468.619 Base-Backbone interact. energy: -0.607 local terms energy: -459.128212 where: bonds (distance) C4'-P energy: -99.123 bonds (distance) P-C4' energy: -103.014 flat angles C4'-P-C4' energy: -97.845 flat angles P-C4'-P energy: -61.211 tors. eta vs tors. theta energy: -97.936 Dist. restrs. and SS energy: 14.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -1408.768702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.768702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.697219 (E_RNA) where: Base-Base interactions energy: -982.781 where: short stacking energy: -436.473 Base-Backbone interact. energy: -1.706 local terms energy: -473.210617 where: bonds (distance) C4'-P energy: -109.891 bonds (distance) P-C4' energy: -109.353 flat angles C4'-P-C4' energy: -104.007 flat angles P-C4'-P energy: -51.493 tors. eta vs tors. theta energy: -98.466 Dist. restrs. and SS energy: 48.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -1420.829629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.829629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.917564 (E_RNA) where: Base-Base interactions energy: -983.911 where: short stacking energy: -425.537 Base-Backbone interact. energy: 1.685 local terms energy: -463.692151 where: bonds (distance) C4'-P energy: -109.763 bonds (distance) P-C4' energy: -101.496 flat angles C4'-P-C4' energy: -97.310 flat angles P-C4'-P energy: -55.029 tors. eta vs tors. theta energy: -100.094 Dist. restrs. and SS energy: 25.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -1218.615144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.615144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.553868 (E_RNA) where: Base-Base interactions energy: -850.260 where: short stacking energy: -356.947 Base-Backbone interact. energy: -3.186 local terms energy: -384.107913 where: bonds (distance) C4'-P energy: -86.514 bonds (distance) P-C4' energy: -98.546 flat angles C4'-P-C4' energy: -85.522 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -62.498 Dist. restrs. and SS energy: 18.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -1069.409713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.409713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.126728 (E_RNA) where: Base-Base interactions energy: -734.777 where: short stacking energy: -307.028 Base-Backbone interact. energy: -2.698 local terms energy: -371.651948 where: bonds (distance) C4'-P energy: -78.414 bonds (distance) P-C4' energy: -107.479 flat angles C4'-P-C4' energy: -83.681 flat angles P-C4'-P energy: -50.904 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 39.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -941.221548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.221548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.834063 (E_RNA) where: Base-Base interactions energy: -640.968 where: short stacking energy: -272.027 Base-Backbone interact. energy: -0.218 local terms energy: -347.648664 where: bonds (distance) C4'-P energy: -77.362 bonds (distance) P-C4' energy: -98.872 flat angles C4'-P-C4' energy: -79.422 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 47.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1710.750858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.750858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.951874 (E_RNA) where: Base-Base interactions energy: -1218.113 where: short stacking energy: -556.809 Base-Backbone interact. energy: -2.483 local terms energy: -505.355568 where: bonds (distance) C4'-P energy: -87.908 bonds (distance) P-C4' energy: -114.747 flat angles C4'-P-C4' energy: -114.567 flat angles P-C4'-P energy: -68.587 tors. eta vs tors. theta energy: -119.546 Dist. restrs. and SS energy: 15.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -1566.178593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.178593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.043715 (E_RNA) where: Base-Base interactions energy: -1074.474 where: short stacking energy: -462.868 Base-Backbone interact. energy: -4.551 local terms energy: -501.018059 where: bonds (distance) C4'-P energy: -101.642 bonds (distance) P-C4' energy: -112.303 flat angles C4'-P-C4' energy: -113.948 flat angles P-C4'-P energy: -64.992 tors. eta vs tors. theta energy: -108.133 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: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -1475.809565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.809565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.847604 (E_RNA) where: Base-Base interactions energy: -1037.725 where: short stacking energy: -428.825 Base-Backbone interact. energy: -1.272 local terms energy: -451.850377 where: bonds (distance) C4'-P energy: -106.915 bonds (distance) P-C4' energy: -99.753 flat angles C4'-P-C4' energy: -86.998 flat angles P-C4'-P energy: -67.095 tors. eta vs tors. theta energy: -91.090 Dist. restrs. and SS energy: 15.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -1414.912292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.912292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.517900 (E_RNA) where: Base-Base interactions energy: -1015.527 where: short stacking energy: -457.434 Base-Backbone interact. energy: 0.077 local terms energy: -444.067811 where: bonds (distance) C4'-P energy: -99.738 bonds (distance) P-C4' energy: -92.866 flat angles C4'-P-C4' energy: -90.688 flat angles P-C4'-P energy: -47.295 tors. eta vs tors. theta energy: -113.481 Dist. restrs. and SS energy: 44.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -1416.864704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.864704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.577967 (E_RNA) where: Base-Base interactions energy: -976.900 where: short stacking energy: -434.301 Base-Backbone interact. energy: 2.511 local terms energy: -466.189672 where: bonds (distance) C4'-P energy: -98.850 bonds (distance) P-C4' energy: -105.691 flat angles C4'-P-C4' energy: -105.583 flat angles P-C4'-P energy: -64.573 tors. eta vs tors. theta energy: -91.492 Dist. restrs. and SS energy: 23.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -1230.747535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.747535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.715335 (E_RNA) where: Base-Base interactions energy: -888.458 where: short stacking energy: -381.265 Base-Backbone interact. energy: -2.987 local terms energy: -356.270472 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -90.229 flat angles C4'-P-C4' energy: -104.423 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -58.882 Dist. restrs. and SS energy: 16.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -1101.214971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.214971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.863447 (E_RNA) where: Base-Base interactions energy: -766.171 where: short stacking energy: -311.613 Base-Backbone interact. energy: 0.001 local terms energy: -365.693521 where: bonds (distance) C4'-P energy: -100.530 bonds (distance) P-C4' energy: -83.268 flat angles C4'-P-C4' energy: -89.519 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 30.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -985.522298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.522298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.036464 (E_RNA) where: Base-Base interactions energy: -699.566 where: short stacking energy: -317.094 Base-Backbone interact. energy: 7.358 local terms energy: -332.828486 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -87.439 flat angles C4'-P-C4' energy: -86.831 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -54.612 Dist. restrs. and SS energy: 39.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1707.111651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.111651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.511885 (E_RNA) where: Base-Base interactions energy: -1185.892 where: short stacking energy: -526.426 Base-Backbone interact. energy: -0.966 local terms energy: -536.654208 where: bonds (distance) C4'-P energy: -108.401 bonds (distance) P-C4' energy: -113.332 flat angles C4'-P-C4' energy: -125.003 flat angles P-C4'-P energy: -75.019 tors. eta vs tors. theta energy: -114.900 Dist. restrs. and SS energy: 16.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -1576.171305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.171305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.964970 (E_RNA) where: Base-Base interactions energy: -1103.772 where: short stacking energy: -455.584 Base-Backbone interact. energy: -4.443 local terms energy: -480.750756 where: bonds (distance) C4'-P energy: -106.200 bonds (distance) P-C4' energy: -102.986 flat angles C4'-P-C4' energy: -110.291 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -94.073 Dist. restrs. and SS energy: 12.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -1534.413835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.413835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.281471 (E_RNA) where: Base-Base interactions energy: -1105.685 where: short stacking energy: -489.553 Base-Backbone interact. energy: -2.690 local terms energy: -448.906976 where: bonds (distance) C4'-P energy: -90.737 bonds (distance) P-C4' energy: -102.632 flat angles C4'-P-C4' energy: -106.825 flat angles P-C4'-P energy: -60.136 tors. eta vs tors. theta energy: -88.577 Dist. restrs. and SS energy: 22.868 (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: 1 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -1428.885455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.885455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.123892 (E_RNA) where: Base-Base interactions energy: -985.407 where: short stacking energy: -436.992 Base-Backbone interact. energy: -0.176 local terms energy: -490.541321 where: bonds (distance) C4'-P energy: -102.058 bonds (distance) P-C4' energy: -108.083 flat angles C4'-P-C4' energy: -110.969 flat angles P-C4'-P energy: -62.819 tors. eta vs tors. theta energy: -106.613 Dist. restrs. and SS energy: 47.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -1405.923456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.923456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.815051 (E_RNA) where: Base-Base interactions energy: -1005.691 where: short stacking energy: -424.663 Base-Backbone interact. energy: -1.657 local terms energy: -429.466866 where: bonds (distance) C4'-P energy: -79.154 bonds (distance) P-C4' energy: -97.917 flat angles C4'-P-C4' energy: -105.094 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -97.545 Dist. restrs. and SS energy: 30.892 (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: 2 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -1164.343255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.343255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.597491 (E_RNA) where: Base-Base interactions energy: -818.977 where: short stacking energy: -368.268 Base-Backbone interact. energy: -1.008 local terms energy: -379.612868 where: bonds (distance) C4'-P energy: -83.579 bonds (distance) P-C4' energy: -88.094 flat angles C4'-P-C4' energy: -97.214 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -69.928 Dist. restrs. and SS energy: 35.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -1137.348236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.348236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.058837 (E_RNA) where: Base-Base interactions energy: -818.638 where: short stacking energy: -336.046 Base-Backbone interact. energy: 0.294 local terms energy: -353.714684 where: bonds (distance) C4'-P energy: -81.713 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 34.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1006.583285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.583285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.619650 (E_RNA) where: Base-Base interactions energy: -687.679 where: short stacking energy: -303.710 Base-Backbone interact. energy: 2.333 local terms energy: -364.274292 where: bonds (distance) C4'-P energy: -77.913 bonds (distance) P-C4' energy: -94.665 flat angles C4'-P-C4' energy: -85.637 flat angles P-C4'-P energy: -50.156 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 43.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1689.946102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.946102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.612262 (E_RNA) where: Base-Base interactions energy: -1163.082 where: short stacking energy: -531.436 Base-Backbone interact. energy: -2.564 local terms energy: -542.966484 where: bonds (distance) C4'-P energy: -104.336 bonds (distance) P-C4' energy: -116.585 flat angles C4'-P-C4' energy: -126.156 flat angles P-C4'-P energy: -73.130 tors. eta vs tors. theta energy: -122.759 Dist. restrs. and SS energy: 18.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -1599.541695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.541695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.137693 (E_RNA) where: Base-Base interactions energy: -1152.101 where: short stacking energy: -467.027 Base-Backbone interact. energy: 0.498 local terms energy: -467.534710 where: bonds (distance) C4'-P energy: -111.390 bonds (distance) P-C4' energy: -98.131 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -65.920 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -1545.555439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.555439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.135263 (E_RNA) where: Base-Base interactions energy: -1071.842 where: short stacking energy: -455.603 Base-Backbone interact. energy: 2.016 local terms energy: -495.308990 where: bonds (distance) C4'-P energy: -102.902 bonds (distance) P-C4' energy: -101.893 flat angles C4'-P-C4' energy: -111.648 flat angles P-C4'-P energy: -74.840 tors. eta vs tors. theta energy: -104.027 Dist. restrs. and SS energy: 19.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -1487.613351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.613351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.921083 (E_RNA) where: Base-Base interactions energy: -1023.818 where: short stacking energy: -444.399 Base-Backbone interact. energy: 3.437 local terms energy: -487.540432 where: bonds (distance) C4'-P energy: -105.389 bonds (distance) P-C4' energy: -103.806 flat angles C4'-P-C4' energy: -109.006 flat angles P-C4'-P energy: -59.352 tors. eta vs tors. theta energy: -109.988 Dist. restrs. and SS energy: 20.308 (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: 1 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -1353.616319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.616319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.373189 (E_RNA) where: Base-Base interactions energy: -977.752 where: short stacking energy: -453.570 Base-Backbone interact. energy: -1.488 local terms energy: -420.133079 where: bonds (distance) C4'-P energy: -100.189 bonds (distance) P-C4' energy: -87.561 flat angles C4'-P-C4' energy: -74.854 flat angles P-C4'-P energy: -53.659 tors. eta vs tors. theta energy: -103.870 Dist. restrs. and SS energy: 45.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -1160.275341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.275341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.378556 (E_RNA) where: Base-Base interactions energy: -810.277 where: short stacking energy: -351.794 Base-Backbone interact. energy: 4.359 local terms energy: -391.460419 where: bonds (distance) C4'-P energy: -86.604 bonds (distance) P-C4' energy: -107.421 flat angles C4'-P-C4' energy: -99.918 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 37.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -1097.055466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.055466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.300399 (E_RNA) where: Base-Base interactions energy: -767.009 where: short stacking energy: -333.089 Base-Backbone interact. energy: -1.192 local terms energy: -358.099777 where: bonds (distance) C4'-P energy: -66.389 bonds (distance) P-C4' energy: -90.034 flat angles C4'-P-C4' energy: -82.123 flat angles P-C4'-P energy: -60.587 tors. eta vs tors. theta energy: -58.967 Dist. restrs. and SS energy: 29.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -992.704390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.704390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.010365 (E_RNA) where: Base-Base interactions energy: -683.899 where: short stacking energy: -289.841 Base-Backbone interact. energy: -2.360 local terms energy: -357.751049 where: bonds (distance) C4'-P energy: -87.923 bonds (distance) P-C4' energy: -81.445 flat angles C4'-P-C4' energy: -86.137 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -60.046 Dist. restrs. and SS energy: 51.306 (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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1708.635182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.635182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.506518 (E_RNA) where: Base-Base interactions energy: -1182.102 where: short stacking energy: -538.258 Base-Backbone interact. energy: -2.257 local terms energy: -539.147164 where: bonds (distance) C4'-P energy: -105.112 bonds (distance) P-C4' energy: -116.517 flat angles C4'-P-C4' energy: -129.667 flat angles P-C4'-P energy: -77.791 tors. eta vs tors. theta energy: -110.061 Dist. restrs. and SS energy: 14.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -1592.286431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.286431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.093965 (E_RNA) where: Base-Base interactions energy: -1126.918 where: short stacking energy: -489.562 Base-Backbone interact. energy: 0.950 local terms energy: -492.125978 where: bonds (distance) C4'-P energy: -111.026 bonds (distance) P-C4' energy: -107.213 flat angles C4'-P-C4' energy: -113.693 flat angles P-C4'-P energy: -64.444 tors. eta vs tors. theta energy: -95.750 Dist. restrs. and SS energy: 25.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -1548.796683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.796683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.654356 (E_RNA) where: Base-Base interactions energy: -1063.410 where: short stacking energy: -461.850 Base-Backbone interact. energy: 3.788 local terms energy: -502.031852 where: bonds (distance) C4'-P energy: -112.186 bonds (distance) P-C4' energy: -107.063 flat angles C4'-P-C4' energy: -121.247 flat angles P-C4'-P energy: -57.548 tors. eta vs tors. theta energy: -103.987 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -1494.342880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.342880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.565491 (E_RNA) where: Base-Base interactions energy: -1045.834 where: short stacking energy: -442.271 Base-Backbone interact. energy: 0.487 local terms energy: -468.219130 where: bonds (distance) C4'-P energy: -102.718 bonds (distance) P-C4' energy: -113.477 flat angles C4'-P-C4' energy: -113.640 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -98.078 Dist. restrs. and SS energy: 19.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -1345.424327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.424327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.494482 (E_RNA) where: Base-Base interactions energy: -957.949 where: short stacking energy: -434.422 Base-Backbone interact. energy: -0.348 local terms energy: -428.197636 where: bonds (distance) C4'-P energy: -84.651 bonds (distance) P-C4' energy: -81.884 flat angles C4'-P-C4' energy: -98.511 flat angles P-C4'-P energy: -65.906 tors. eta vs tors. theta energy: -97.246 Dist. restrs. and SS energy: 41.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -1159.603101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.603101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.795355 (E_RNA) where: Base-Base interactions energy: -806.336 where: short stacking energy: -356.391 Base-Backbone interact. energy: -3.020 local terms energy: -380.439100 where: bonds (distance) C4'-P energy: -95.252 bonds (distance) P-C4' energy: -84.196 flat angles C4'-P-C4' energy: -105.120 flat angles P-C4'-P energy: -46.713 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 30.192 (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: 36 Temperature: 1.285714 Total energy: -1090.920607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.920607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.312159 (E_RNA) where: Base-Base interactions energy: -763.927 where: short stacking energy: -279.212 Base-Backbone interact. energy: -0.795 local terms energy: -359.590326 where: bonds (distance) C4'-P energy: -94.536 bonds (distance) P-C4' energy: -95.820 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 33.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1008.553606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.807000 (E_RNA) where: Base-Base interactions energy: -717.141 where: short stacking energy: -312.841 Base-Backbone interact. energy: 1.553 local terms energy: -325.219296 where: bonds (distance) C4'-P energy: -80.160 bonds (distance) P-C4' energy: -92.009 flat angles C4'-P-C4' energy: -73.753 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 32.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1698.344183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.344183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.369287 (E_RNA) where: Base-Base interactions energy: -1164.830 where: short stacking energy: -551.114 Base-Backbone interact. energy: -2.204 local terms energy: -545.335455 where: bonds (distance) C4'-P energy: -105.930 bonds (distance) P-C4' energy: -116.117 flat angles C4'-P-C4' energy: -128.085 flat angles P-C4'-P energy: -79.370 tors. eta vs tors. theta energy: -115.833 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: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -1626.392558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.392558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.728231 (E_RNA) where: Base-Base interactions energy: -1154.717 where: short stacking energy: -511.163 Base-Backbone interact. energy: 2.904 local terms energy: -494.915623 where: bonds (distance) C4'-P energy: -105.327 bonds (distance) P-C4' energy: -101.945 flat angles C4'-P-C4' energy: -112.140 flat angles P-C4'-P energy: -69.330 tors. eta vs tors. theta energy: -106.173 Dist. restrs. and SS energy: 20.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -1547.141718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.141718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.698266 (E_RNA) where: Base-Base interactions energy: -1053.532 where: short stacking energy: -463.487 Base-Backbone interact. energy: -2.707 local terms energy: -509.459953 where: bonds (distance) C4'-P energy: -101.635 bonds (distance) P-C4' energy: -112.615 flat angles C4'-P-C4' energy: -117.935 flat angles P-C4'-P energy: -73.270 tors. eta vs tors. theta energy: -104.005 Dist. restrs. and SS energy: 18.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -1466.248400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.248400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.622468 (E_RNA) where: Base-Base interactions energy: -1011.221 where: short stacking energy: -433.879 Base-Backbone interact. energy: -0.038 local terms energy: -474.363516 where: bonds (distance) C4'-P energy: -113.734 bonds (distance) P-C4' energy: -105.784 flat angles C4'-P-C4' energy: -115.241 flat angles P-C4'-P energy: -44.704 tors. eta vs tors. theta energy: -94.901 Dist. restrs. and SS energy: 19.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -1377.073668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.073668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.609637 (E_RNA) where: Base-Base interactions energy: -965.193 where: short stacking energy: -421.551 Base-Backbone interact. energy: -2.113 local terms energy: -446.304024 where: bonds (distance) C4'-P energy: -99.294 bonds (distance) P-C4' energy: -105.971 flat angles C4'-P-C4' energy: -99.008 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -88.760 Dist. restrs. and SS energy: 36.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -1139.737110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.737110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.523508 (E_RNA) where: Base-Base interactions energy: -785.988 where: short stacking energy: -338.328 Base-Backbone interact. energy: 4.532 local terms energy: -390.067002 where: bonds (distance) C4'-P energy: -88.259 bonds (distance) P-C4' energy: -89.858 flat angles C4'-P-C4' energy: -95.881 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 31.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -1130.879415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.879415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.832900 (E_RNA) where: Base-Base interactions energy: -808.930 where: short stacking energy: -337.843 Base-Backbone interact. energy: -0.980 local terms energy: -351.923074 where: bonds (distance) C4'-P energy: -70.028 bonds (distance) P-C4' energy: -104.086 flat angles C4'-P-C4' energy: -76.152 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 30.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -992.105597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.105597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.650693 (E_RNA) where: Base-Base interactions energy: -701.435 where: short stacking energy: -297.669 Base-Backbone interact. energy: -1.101 local terms energy: -331.114025 where: bonds (distance) C4'-P energy: -84.267 bonds (distance) P-C4' energy: -91.420 flat angles C4'-P-C4' energy: -81.497 flat angles P-C4'-P energy: -43.555 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 41.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1706.369651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.369651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.881351 (E_RNA) where: Base-Base interactions energy: -1183.141 where: short stacking energy: -536.428 Base-Backbone interact. energy: 0.624 local terms energy: -540.363847 where: bonds (distance) C4'-P energy: -105.245 bonds (distance) P-C4' energy: -110.755 flat angles C4'-P-C4' energy: -120.960 flat angles P-C4'-P energy: -75.720 tors. eta vs tors. theta energy: -127.684 Dist. restrs. and SS energy: 16.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -1624.000522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.000522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.804081 (E_RNA) where: Base-Base interactions energy: -1137.332 where: short stacking energy: -505.263 Base-Backbone interact. energy: -1.615 local terms energy: -502.857175 where: bonds (distance) C4'-P energy: -113.409 bonds (distance) P-C4' energy: -98.128 flat angles C4'-P-C4' energy: -121.461 flat angles P-C4'-P energy: -68.307 tors. eta vs tors. theta energy: -101.553 Dist. restrs. and SS energy: 17.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -1529.960790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.960790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.936639 (E_RNA) where: Base-Base interactions energy: -1057.659 where: short stacking energy: -476.827 Base-Backbone interact. energy: 2.283 local terms energy: -491.560356 where: bonds (distance) C4'-P energy: -96.237 bonds (distance) P-C4' energy: -89.002 flat angles C4'-P-C4' energy: -115.184 flat angles P-C4'-P energy: -75.607 tors. eta vs tors. theta energy: -115.530 Dist. restrs. and SS energy: 16.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -1432.063785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.063785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.715982 (E_RNA) where: Base-Base interactions energy: -1000.458 where: short stacking energy: -415.723 Base-Backbone interact. energy: 1.105 local terms energy: -459.363259 where: bonds (distance) C4'-P energy: -103.034 bonds (distance) P-C4' energy: -107.216 flat angles C4'-P-C4' energy: -115.306 flat angles P-C4'-P energy: -51.313 tors. eta vs tors. theta energy: -82.494 Dist. restrs. and SS energy: 26.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -1381.909989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.909989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.522904 (E_RNA) where: Base-Base interactions energy: -966.480 where: short stacking energy: -421.395 Base-Backbone interact. energy: 3.185 local terms energy: -455.227341 where: bonds (distance) C4'-P energy: -85.484 bonds (distance) P-C4' energy: -98.259 flat angles C4'-P-C4' energy: -102.752 flat angles P-C4'-P energy: -72.600 tors. eta vs tors. theta energy: -96.133 Dist. restrs. and SS energy: 36.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -1164.960174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.960174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.132066 (E_RNA) where: Base-Base interactions energy: -778.035 where: short stacking energy: -348.991 Base-Backbone interact. energy: 3.907 local terms energy: -429.003827 where: bonds (distance) C4'-P energy: -84.217 bonds (distance) P-C4' energy: -107.340 flat angles C4'-P-C4' energy: -100.292 flat angles P-C4'-P energy: -62.976 tors. eta vs tors. theta energy: -74.179 Dist. restrs. and SS energy: 38.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -1098.056101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.056101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.266500 (E_RNA) where: Base-Base interactions energy: -749.785 where: short stacking energy: -326.358 Base-Backbone interact. energy: 0.502 local terms energy: -384.984044 where: bonds (distance) C4'-P energy: -93.474 bonds (distance) P-C4' energy: -96.931 flat angles C4'-P-C4' energy: -80.271 flat angles P-C4'-P energy: -63.535 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 36.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1043.543138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.543138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.508242 (E_RNA) where: Base-Base interactions energy: -710.062 where: short stacking energy: -318.068 Base-Backbone interact. energy: -3.010 local terms energy: -367.435576 where: bonds (distance) C4'-P energy: -81.668 bonds (distance) P-C4' energy: -81.156 flat angles C4'-P-C4' energy: -86.430 flat angles P-C4'-P energy: -69.972 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 36.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1724.002968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.002968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.318369 (E_RNA) where: Base-Base interactions energy: -1212.351 where: short stacking energy: -566.980 Base-Backbone interact. energy: -0.978 local terms energy: -526.989385 where: bonds (distance) C4'-P energy: -111.074 bonds (distance) P-C4' energy: -96.427 flat angles C4'-P-C4' energy: -124.393 flat angles P-C4'-P energy: -69.097 tors. eta vs tors. theta energy: -125.998 Dist. restrs. and SS energy: 16.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -1634.617763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.617763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.076254 (E_RNA) where: Base-Base interactions energy: -1143.423 where: short stacking energy: -488.589 Base-Backbone interact. energy: -3.477 local terms energy: -505.175955 where: bonds (distance) C4'-P energy: -108.660 bonds (distance) P-C4' energy: -113.574 flat angles C4'-P-C4' energy: -123.123 flat angles P-C4'-P energy: -64.191 tors. eta vs tors. theta energy: -95.628 Dist. restrs. and SS energy: 17.458 (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: 39 Temperature: 1.028571 Total energy: -1524.993194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.993194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.324794 (E_RNA) where: Base-Base interactions energy: -1045.536 where: short stacking energy: -450.709 Base-Backbone interact. energy: 7.297 local terms energy: -504.085437 where: bonds (distance) C4'-P energy: -107.147 bonds (distance) P-C4' energy: -114.288 flat angles C4'-P-C4' energy: -114.605 flat angles P-C4'-P energy: -66.357 tors. eta vs tors. theta energy: -101.688 Dist. restrs. and SS energy: 17.332 (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: 1 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -1441.961595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.961595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.053568 (E_RNA) where: Base-Base interactions energy: -1014.537 where: short stacking energy: -463.411 Base-Backbone interact. energy: 0.493 local terms energy: -459.010033 where: bonds (distance) C4'-P energy: -86.567 bonds (distance) P-C4' energy: -109.104 flat angles C4'-P-C4' energy: -83.877 flat angles P-C4'-P energy: -67.913 tors. eta vs tors. theta energy: -111.550 Dist. restrs. and SS energy: 31.092 (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: 7 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -1371.553432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.553432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.833919 (E_RNA) where: Base-Base interactions energy: -959.706 where: short stacking energy: -377.442 Base-Backbone interact. energy: -0.793 local terms energy: -434.335096 where: bonds (distance) C4'-P energy: -108.075 bonds (distance) P-C4' energy: -80.498 flat angles C4'-P-C4' energy: -95.579 flat angles P-C4'-P energy: -58.973 tors. eta vs tors. theta energy: -91.211 Dist. restrs. and SS energy: 23.280 (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: 2 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -1220.312136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.312136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.611147 (E_RNA) where: Base-Base interactions energy: -846.141 where: short stacking energy: -389.342 Base-Backbone interact. energy: -0.324 local terms energy: -398.146428 where: bonds (distance) C4'-P energy: -80.375 bonds (distance) P-C4' energy: -84.302 flat angles C4'-P-C4' energy: -98.767 flat angles P-C4'-P energy: -58.046 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 24.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -1177.742337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.742337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.005552 (E_RNA) where: Base-Base interactions energy: -813.081 where: short stacking energy: -345.475 Base-Backbone interact. energy: -0.352 local terms energy: -392.572368 where: bonds (distance) C4'-P energy: -93.443 bonds (distance) P-C4' energy: -100.659 flat angles C4'-P-C4' energy: -82.875 flat angles P-C4'-P energy: -53.290 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 28.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1006.805947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.805947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.374570 (E_RNA) where: Base-Base interactions energy: -718.248 where: short stacking energy: -288.871 Base-Backbone interact. energy: -3.804 local terms energy: -321.322352 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -85.839 flat angles C4'-P-C4' energy: -73.029 flat angles P-C4'-P energy: -45.114 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 36.569 (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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1751.388447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.388447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.493317 (E_RNA) where: Base-Base interactions energy: -1226.294 where: short stacking energy: -569.496 Base-Backbone interact. energy: -1.609 local terms energy: -541.590544 where: bonds (distance) C4'-P energy: -107.640 bonds (distance) P-C4' energy: -106.908 flat angles C4'-P-C4' energy: -121.791 flat angles P-C4'-P energy: -68.706 tors. eta vs tors. theta energy: -136.546 Dist. restrs. and SS energy: 18.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -1625.963505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.963505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.173942 (E_RNA) where: Base-Base interactions energy: -1131.078 where: short stacking energy: -473.309 Base-Backbone interact. energy: -3.716 local terms energy: -509.380433 where: bonds (distance) C4'-P energy: -109.113 bonds (distance) P-C4' energy: -116.522 flat angles C4'-P-C4' energy: -117.476 flat angles P-C4'-P energy: -73.517 tors. eta vs tors. theta energy: -92.752 Dist. restrs. and SS energy: 18.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -1505.173095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.173095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.061632 (E_RNA) where: Base-Base interactions energy: -1036.456 where: short stacking energy: -451.795 Base-Backbone interact. energy: 1.778 local terms energy: -489.383246 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -102.321 flat angles C4'-P-C4' energy: -115.006 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -105.337 Dist. restrs. and SS energy: 18.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -1474.402206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.402206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.997070 (E_RNA) where: Base-Base interactions energy: -1052.906 where: short stacking energy: -447.935 Base-Backbone interact. energy: 5.888 local terms energy: -460.979720 where: bonds (distance) C4'-P energy: -102.087 bonds (distance) P-C4' energy: -92.197 flat angles C4'-P-C4' energy: -102.813 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -102.507 Dist. restrs. and SS energy: 33.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -1421.119481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.119481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.966520 (E_RNA) where: Base-Base interactions energy: -996.601 where: short stacking energy: -436.888 Base-Backbone interact. energy: -1.418 local terms energy: -442.947405 where: bonds (distance) C4'-P energy: -84.141 bonds (distance) P-C4' energy: -98.463 flat angles C4'-P-C4' energy: -99.820 flat angles P-C4'-P energy: -54.143 tors. eta vs tors. theta energy: -106.380 Dist. restrs. and SS energy: 19.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -1216.596488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.596488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.492900 (E_RNA) where: Base-Base interactions energy: -833.089 where: short stacking energy: -389.951 Base-Backbone interact. energy: -2.305 local terms energy: -410.099057 where: bonds (distance) C4'-P energy: -87.638 bonds (distance) P-C4' energy: -97.486 flat angles C4'-P-C4' energy: -91.880 flat angles P-C4'-P energy: -58.983 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: 28.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -1136.233476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.233476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.581956 (E_RNA) where: Base-Base interactions energy: -822.836 where: short stacking energy: -315.502 Base-Backbone interact. energy: 1.929 local terms energy: -340.674563 where: bonds (distance) C4'-P energy: -65.328 bonds (distance) P-C4' energy: -92.038 flat angles C4'-P-C4' energy: -82.281 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 25.348 (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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1067.284175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.284175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.743664 (E_RNA) where: Base-Base interactions energy: -784.379 where: short stacking energy: -343.640 Base-Backbone interact. energy: 2.447 local terms energy: -312.811424 where: bonds (distance) C4'-P energy: -86.088 bonds (distance) P-C4' energy: -74.394 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 27.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1718.555955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.555955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.429685 (E_RNA) where: Base-Base interactions energy: -1171.158 where: short stacking energy: -535.068 Base-Backbone interact. energy: -2.671 local terms energy: -561.601329 where: bonds (distance) C4'-P energy: -113.866 bonds (distance) P-C4' energy: -108.330 flat angles C4'-P-C4' energy: -136.748 flat angles P-C4'-P energy: -67.871 tors. eta vs tors. theta energy: -134.787 Dist. restrs. and SS energy: 16.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -1657.577685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.577685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.263631 (E_RNA) where: Base-Base interactions energy: -1175.915 where: short stacking energy: -496.059 Base-Backbone interact. energy: -3.550 local terms energy: -494.798375 where: bonds (distance) C4'-P energy: -102.103 bonds (distance) P-C4' energy: -109.796 flat angles C4'-P-C4' energy: -118.875 flat angles P-C4'-P energy: -64.479 tors. eta vs tors. theta energy: -99.546 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -1514.834809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.834809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.129052 (E_RNA) where: Base-Base interactions energy: -1035.284 where: short stacking energy: -429.272 Base-Backbone interact. energy: -2.305 local terms energy: -493.540155 where: bonds (distance) C4'-P energy: -106.122 bonds (distance) P-C4' energy: -105.182 flat angles C4'-P-C4' energy: -111.175 flat angles P-C4'-P energy: -68.799 tors. eta vs tors. theta energy: -102.262 Dist. restrs. and SS energy: 16.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -1463.311211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.311211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.676074 (E_RNA) where: Base-Base interactions energy: -1019.817 where: short stacking energy: -436.770 Base-Backbone interact. energy: -1.227 local terms energy: -475.632599 where: bonds (distance) C4'-P energy: -97.165 bonds (distance) P-C4' energy: -107.284 flat angles C4'-P-C4' energy: -119.690 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -101.604 Dist. restrs. and SS energy: 33.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -1434.125153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.125153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.261244 (E_RNA) where: Base-Base interactions energy: -1006.999 where: short stacking energy: -428.112 Base-Backbone interact. energy: -0.436 local terms energy: -453.826539 where: bonds (distance) C4'-P energy: -104.838 bonds (distance) P-C4' energy: -116.322 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -57.901 tors. eta vs tors. theta energy: -86.079 Dist. restrs. and SS energy: 27.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -1241.712985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.712985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.801902 (E_RNA) where: Base-Base interactions energy: -877.547 where: short stacking energy: -389.583 Base-Backbone interact. energy: 0.305 local terms energy: -394.559548 where: bonds (distance) C4'-P energy: -82.979 bonds (distance) P-C4' energy: -93.724 flat angles C4'-P-C4' energy: -99.251 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: 30.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -1154.051272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.051272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.772289 (E_RNA) where: Base-Base interactions energy: -809.965 where: short stacking energy: -297.868 Base-Backbone interact. energy: 1.587 local terms energy: -368.394096 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -97.394 flat angles C4'-P-C4' energy: -101.723 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -57.389 Dist. restrs. and SS energy: 22.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1034.687532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.687532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.357072 (E_RNA) where: Base-Base interactions energy: -733.864 where: short stacking energy: -312.736 Base-Backbone interact. energy: 0.338 local terms energy: -334.830890 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -86.482 flat angles C4'-P-C4' energy: -83.321 flat angles P-C4'-P energy: -43.902 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 33.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1728.713164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.633021 (E_RNA) where: Base-Base interactions energy: -1187.239 where: short stacking energy: -564.001 Base-Backbone interact. energy: 0.450 local terms energy: -562.844104 where: bonds (distance) C4'-P energy: -111.299 bonds (distance) P-C4' energy: -115.587 flat angles C4'-P-C4' energy: -122.827 flat angles P-C4'-P energy: -80.444 tors. eta vs tors. theta energy: -132.686 Dist. restrs. and SS energy: 20.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -1633.722004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.722004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.197792 (E_RNA) where: Base-Base interactions energy: -1162.254 where: short stacking energy: -469.568 Base-Backbone interact. energy: -3.140 local terms energy: -489.803487 where: bonds (distance) C4'-P energy: -97.384 bonds (distance) P-C4' energy: -98.261 flat angles C4'-P-C4' energy: -116.311 flat angles P-C4'-P energy: -69.686 tors. eta vs tors. theta energy: -108.162 Dist. restrs. and SS energy: 21.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -1547.490901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.490901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.950665 (E_RNA) where: Base-Base interactions energy: -1064.125 where: short stacking energy: -462.998 Base-Backbone interact. energy: -1.639 local terms energy: -497.186181 where: bonds (distance) C4'-P energy: -104.999 bonds (distance) P-C4' energy: -117.557 flat angles C4'-P-C4' energy: -97.042 flat angles P-C4'-P energy: -70.087 tors. eta vs tors. theta energy: -107.502 Dist. restrs. and SS energy: 15.460 (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: 1 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -1436.242346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.242346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.606459 (E_RNA) where: Base-Base interactions energy: -998.489 where: short stacking energy: -441.948 Base-Backbone interact. energy: -2.059 local terms energy: -465.058718 where: bonds (distance) C4'-P energy: -101.477 bonds (distance) P-C4' energy: -106.282 flat angles C4'-P-C4' energy: -96.452 flat angles P-C4'-P energy: -57.541 tors. eta vs tors. theta energy: -103.308 Dist. restrs. and SS energy: 29.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -1402.765273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.765273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.722307 (E_RNA) where: Base-Base interactions energy: -964.101 where: short stacking energy: -419.919 Base-Backbone interact. energy: -2.066 local terms energy: -460.555336 where: bonds (distance) C4'-P energy: -87.173 bonds (distance) P-C4' energy: -99.285 flat angles C4'-P-C4' energy: -99.025 flat angles P-C4'-P energy: -77.021 tors. eta vs tors. theta energy: -98.051 Dist. restrs. and SS energy: 23.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -1263.332146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.332146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.933012 (E_RNA) where: Base-Base interactions energy: -865.127 where: short stacking energy: -368.615 Base-Backbone interact. energy: 0.259 local terms energy: -425.064675 where: bonds (distance) C4'-P energy: -91.124 bonds (distance) P-C4' energy: -95.760 flat angles C4'-P-C4' energy: -91.337 flat angles P-C4'-P energy: -69.978 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: 26.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -1148.445923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.445923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.231786 (E_RNA) where: Base-Base interactions energy: -825.923 where: short stacking energy: -355.965 Base-Backbone interact. energy: -3.478 local terms energy: -344.830509 where: bonds (distance) C4'-P energy: -73.157 bonds (distance) P-C4' energy: -68.257 flat angles C4'-P-C4' energy: -84.011 flat angles P-C4'-P energy: -53.564 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: 25.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1037.740100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.740100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.959996 (E_RNA) where: Base-Base interactions energy: -756.916 where: short stacking energy: -316.792 Base-Backbone interact. energy: 6.433 local terms energy: -337.477304 where: bonds (distance) C4'-P energy: -72.473 bonds (distance) P-C4' energy: -88.867 flat angles C4'-P-C4' energy: -88.211 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 50.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1718.909341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.909341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.019274 (E_RNA) where: Base-Base interactions energy: -1185.230 where: short stacking energy: -545.690 Base-Backbone interact. energy: -0.952 local terms energy: -551.837006 where: bonds (distance) C4'-P energy: -113.160 bonds (distance) P-C4' energy: -107.819 flat angles C4'-P-C4' energy: -127.074 flat angles P-C4'-P energy: -75.431 tors. eta vs tors. theta energy: -128.353 Dist. restrs. and SS energy: 19.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -1652.240370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.240370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.258549 (E_RNA) where: Base-Base interactions energy: -1145.883 where: short stacking energy: -506.647 Base-Backbone interact. energy: -2.422 local terms energy: -521.953060 where: bonds (distance) C4'-P energy: -113.529 bonds (distance) P-C4' energy: -108.838 flat angles C4'-P-C4' energy: -109.280 flat angles P-C4'-P energy: -73.486 tors. eta vs tors. theta energy: -116.821 Dist. restrs. and SS energy: 18.018 (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: 8 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -1544.752743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.752743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.110554 (E_RNA) where: Base-Base interactions energy: -1071.619 where: short stacking energy: -482.498 Base-Backbone interact. energy: -2.127 local terms energy: -491.364858 where: bonds (distance) C4'-P energy: -99.234 bonds (distance) P-C4' energy: -89.480 flat angles C4'-P-C4' energy: -100.339 flat angles P-C4'-P energy: -83.367 tors. eta vs tors. theta energy: -118.945 Dist. restrs. and SS energy: 20.358 (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: 7 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -1492.971172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.971172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.703841 (E_RNA) where: Base-Base interactions energy: -1036.211 where: short stacking energy: -449.594 Base-Backbone interact. energy: 1.302 local terms energy: -475.795349 where: bonds (distance) C4'-P energy: -96.813 bonds (distance) P-C4' energy: -105.209 flat angles C4'-P-C4' energy: -109.338 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -100.018 Dist. restrs. and SS energy: 17.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -1390.207841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.207841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.328951 (E_RNA) where: Base-Base interactions energy: -956.657 where: short stacking energy: -405.561 Base-Backbone interact. energy: -0.815 local terms energy: -468.856605 where: bonds (distance) C4'-P energy: -104.761 bonds (distance) P-C4' energy: -96.020 flat angles C4'-P-C4' energy: -105.080 flat angles P-C4'-P energy: -67.548 tors. eta vs tors. theta energy: -95.447 Dist. restrs. and SS energy: 36.121 (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: 3 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -1235.672148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.672148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.258119 (E_RNA) where: Base-Base interactions energy: -844.236 where: short stacking energy: -364.065 Base-Backbone interact. energy: -1.578 local terms energy: -411.444621 where: bonds (distance) C4'-P energy: -99.804 bonds (distance) P-C4' energy: -85.266 flat angles C4'-P-C4' energy: -96.202 flat angles P-C4'-P energy: -60.763 tors. eta vs tors. theta energy: -69.410 Dist. restrs. and SS energy: 21.586 (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: 2 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -1192.337692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.337692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.058438 (E_RNA) where: Base-Base interactions energy: -852.937 where: short stacking energy: -377.753 Base-Backbone interact. energy: 0.053 local terms energy: -376.174631 where: bonds (distance) C4'-P energy: -73.494 bonds (distance) P-C4' energy: -78.600 flat angles C4'-P-C4' energy: -89.963 flat angles P-C4'-P energy: -56.552 tors. eta vs tors. theta energy: -77.566 Dist. restrs. and SS energy: 36.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1095.393310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.393310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.789783 (E_RNA) where: Base-Base interactions energy: -750.679 where: short stacking energy: -328.911 Base-Backbone interact. energy: -0.853 local terms energy: -378.257731 where: bonds (distance) C4'-P energy: -78.750 bonds (distance) P-C4' energy: -86.366 flat angles C4'-P-C4' energy: -89.297 flat angles P-C4'-P energy: -58.919 tors. eta vs tors. theta energy: -64.926 Dist. restrs. and SS energy: 34.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1732.245680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.245680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.156893 (E_RNA) where: Base-Base interactions energy: -1208.418 where: short stacking energy: -562.400 Base-Backbone interact. energy: -0.651 local terms energy: -540.087964 where: bonds (distance) C4'-P energy: -108.786 bonds (distance) P-C4' energy: -112.879 flat angles C4'-P-C4' energy: -117.917 flat angles P-C4'-P energy: -70.976 tors. eta vs tors. theta energy: -129.530 Dist. restrs. and SS energy: 16.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -1662.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.366498 (E_RNA) where: Base-Base interactions energy: -1174.073 where: short stacking energy: -515.040 Base-Backbone interact. energy: -2.229 local terms energy: -504.063867 where: bonds (distance) C4'-P energy: -103.871 bonds (distance) P-C4' energy: -92.435 flat angles C4'-P-C4' energy: -118.051 flat angles P-C4'-P energy: -76.414 tors. eta vs tors. theta energy: -113.292 Dist. restrs. and SS energy: 17.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -1516.746048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.746048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.962058 (E_RNA) where: Base-Base interactions energy: -1050.994 where: short stacking energy: -479.626 Base-Backbone interact. energy: -2.119 local terms energy: -484.849533 where: bonds (distance) C4'-P energy: -108.505 bonds (distance) P-C4' energy: -106.376 flat angles C4'-P-C4' energy: -105.280 flat angles P-C4'-P energy: -50.510 tors. eta vs tors. theta energy: -114.179 Dist. restrs. and SS energy: 21.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -1512.564941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.564941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.715980 (E_RNA) where: Base-Base interactions energy: -1071.105 where: short stacking energy: -444.702 Base-Backbone interact. energy: 3.503 local terms energy: -460.113295 where: bonds (distance) C4'-P energy: -87.215 bonds (distance) P-C4' energy: -115.180 flat angles C4'-P-C4' energy: -83.392 flat angles P-C4'-P energy: -66.430 tors. eta vs tors. theta energy: -107.897 Dist. restrs. and SS energy: 15.151 (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: 1 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -1384.199673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.199673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.936997 (E_RNA) where: Base-Base interactions energy: -992.836 where: short stacking energy: -443.225 Base-Backbone interact. energy: 3.324 local terms energy: -429.425080 where: bonds (distance) C4'-P energy: -86.682 bonds (distance) P-C4' energy: -84.084 flat angles C4'-P-C4' energy: -98.488 flat angles P-C4'-P energy: -64.363 tors. eta vs tors. theta energy: -95.808 Dist. restrs. and SS energy: 34.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -1204.073094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.073094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.329016 (E_RNA) where: Base-Base interactions energy: -842.792 where: short stacking energy: -353.503 Base-Backbone interact. energy: -0.193 local terms energy: -382.343953 where: bonds (distance) C4'-P energy: -79.806 bonds (distance) P-C4' energy: -99.581 flat angles C4'-P-C4' energy: -87.729 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 21.256 (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: 2 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -1210.141523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.141523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.897362 (E_RNA) where: Base-Base interactions energy: -850.115 where: short stacking energy: -369.589 Base-Backbone interact. energy: -0.146 local terms energy: -387.636710 where: bonds (distance) C4'-P energy: -81.064 bonds (distance) P-C4' energy: -93.419 flat angles C4'-P-C4' energy: -102.622 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 27.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1078.056132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.068228 (E_RNA) where: Base-Base interactions energy: -735.191 where: short stacking energy: -308.305 Base-Backbone interact. energy: 5.119 local terms energy: -379.995597 where: bonds (distance) C4'-P energy: -74.138 bonds (distance) P-C4' energy: -92.576 flat angles C4'-P-C4' energy: -80.819 flat angles P-C4'-P energy: -59.190 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: 32.012 (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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1707.958658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.958658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.151866 (E_RNA) where: Base-Base interactions energy: -1183.692 where: short stacking energy: -541.503 Base-Backbone interact. energy: -1.272 local terms energy: -542.188140 where: bonds (distance) C4'-P energy: -107.680 bonds (distance) P-C4' energy: -114.022 flat angles C4'-P-C4' energy: -113.510 flat angles P-C4'-P energy: -71.213 tors. eta vs tors. theta energy: -135.763 Dist. restrs. and SS energy: 19.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -1650.991870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.991870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.191981 (E_RNA) where: Base-Base interactions energy: -1182.669 where: short stacking energy: -507.090 Base-Backbone interact. energy: -2.091 local terms energy: -488.432733 where: bonds (distance) C4'-P energy: -93.448 bonds (distance) P-C4' energy: -96.203 flat angles C4'-P-C4' energy: -116.896 flat angles P-C4'-P energy: -72.835 tors. eta vs tors. theta energy: -109.051 Dist. restrs. and SS energy: 22.200 (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: 8 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -1503.688424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.688424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.591708 (E_RNA) where: Base-Base interactions energy: -1038.128 where: short stacking energy: -437.329 Base-Backbone interact. energy: -1.822 local terms energy: -480.641295 where: bonds (distance) C4'-P energy: -96.461 bonds (distance) P-C4' energy: -118.945 flat angles C4'-P-C4' energy: -102.883 flat angles P-C4'-P energy: -63.485 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: 16.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -1507.158668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.158668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.656178 (E_RNA) where: Base-Base interactions energy: -1069.691 where: short stacking energy: -439.624 Base-Backbone interact. energy: -3.135 local terms energy: -451.830097 where: bonds (distance) C4'-P energy: -94.911 bonds (distance) P-C4' energy: -104.893 flat angles C4'-P-C4' energy: -90.148 flat angles P-C4'-P energy: -61.482 tors. eta vs tors. theta energy: -100.396 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -1404.715172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.715172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.938400 (E_RNA) where: Base-Base interactions energy: -990.819 where: short stacking energy: -418.325 Base-Backbone interact. energy: 1.195 local terms energy: -456.314100 where: bonds (distance) C4'-P energy: -93.967 bonds (distance) P-C4' energy: -95.434 flat angles C4'-P-C4' energy: -116.127 flat angles P-C4'-P energy: -55.116 tors. eta vs tors. theta energy: -95.670 Dist. restrs. and SS energy: 41.223 (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: 3 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -1191.936086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.936086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.866936 (E_RNA) where: Base-Base interactions energy: -837.195 where: short stacking energy: -344.357 Base-Backbone interact. energy: 0.337 local terms energy: -379.008802 where: bonds (distance) C4'-P energy: -89.312 bonds (distance) P-C4' energy: -87.678 flat angles C4'-P-C4' energy: -98.237 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 23.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -1116.373146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.373146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.170469 (E_RNA) where: Base-Base interactions energy: -774.369 where: short stacking energy: -324.355 Base-Backbone interact. energy: -1.485 local terms energy: -366.316478 where: bonds (distance) C4'-P energy: -82.021 bonds (distance) P-C4' energy: -85.193 flat angles C4'-P-C4' energy: -82.717 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 25.797 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -1086.342134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.342134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.627950 (E_RNA) where: Base-Base interactions energy: -776.067 where: short stacking energy: -321.764 Base-Backbone interact. energy: 2.077 local terms energy: -341.637940 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -78.663 flat angles C4'-P-C4' energy: -85.143 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 29.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1723.139624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.139624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.675532 (E_RNA) where: Base-Base interactions energy: -1200.027 where: short stacking energy: -538.456 Base-Backbone interact. energy: -1.629 local terms energy: -539.019944 where: bonds (distance) C4'-P energy: -107.967 bonds (distance) P-C4' energy: -118.237 flat angles C4'-P-C4' energy: -114.159 flat angles P-C4'-P energy: -78.139 tors. eta vs tors. theta energy: -120.519 Dist. restrs. and SS energy: 17.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -1638.618756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.618756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.709519 (E_RNA) where: Base-Base interactions energy: -1135.523 where: short stacking energy: -490.425 Base-Backbone interact. energy: -1.911 local terms energy: -522.275243 where: bonds (distance) C4'-P energy: -111.462 bonds (distance) P-C4' energy: -113.318 flat angles C4'-P-C4' energy: -111.979 flat angles P-C4'-P energy: -71.644 tors. eta vs tors. theta energy: -113.872 Dist. restrs. and SS energy: 21.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -1557.926331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.926331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.180850 (E_RNA) where: Base-Base interactions energy: -1122.878 where: short stacking energy: -491.063 Base-Backbone interact. energy: 0.476 local terms energy: -443.779139 where: bonds (distance) C4'-P energy: -95.760 bonds (distance) P-C4' energy: -96.231 flat angles C4'-P-C4' energy: -88.457 flat angles P-C4'-P energy: -59.775 tors. eta vs tors. theta energy: -103.555 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -1491.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.350906 (E_RNA) where: Base-Base interactions energy: -1042.254 where: short stacking energy: -447.662 Base-Backbone interact. energy: 0.740 local terms energy: -464.837417 where: bonds (distance) C4'-P energy: -85.197 bonds (distance) P-C4' energy: -112.778 flat angles C4'-P-C4' energy: -92.409 flat angles P-C4'-P energy: -53.734 tors. eta vs tors. theta energy: -120.720 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -1356.364777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.364777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.226304 (E_RNA) where: Base-Base interactions energy: -942.387 where: short stacking energy: -393.427 Base-Backbone interact. energy: -1.447 local terms energy: -446.392495 where: bonds (distance) C4'-P energy: -97.934 bonds (distance) P-C4' energy: -108.151 flat angles C4'-P-C4' energy: -98.226 flat angles P-C4'-P energy: -61.631 tors. eta vs tors. theta energy: -80.450 Dist. restrs. and SS energy: 33.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -1215.032496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.032496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.895452 (E_RNA) where: Base-Base interactions energy: -832.794 where: short stacking energy: -334.961 Base-Backbone interact. energy: -4.169 local terms energy: -401.933111 where: bonds (distance) C4'-P energy: -85.841 bonds (distance) P-C4' energy: -109.819 flat angles C4'-P-C4' energy: -93.922 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: 23.863 (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: 2 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -1118.351936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.351936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.867969 (E_RNA) where: Base-Base interactions energy: -775.916 where: short stacking energy: -323.008 Base-Backbone interact. energy: -2.693 local terms energy: -376.259191 where: bonds (distance) C4'-P energy: -99.769 bonds (distance) P-C4' energy: -82.970 flat angles C4'-P-C4' energy: -89.633 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 36.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1093.133870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.133870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.379385 (E_RNA) where: Base-Base interactions energy: -767.765 where: short stacking energy: -339.055 Base-Backbone interact. energy: 1.799 local terms energy: -362.413815 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -91.638 flat angles C4'-P-C4' energy: -88.231 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 35.246 (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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1754.176268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.176268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.575860 (E_RNA) where: Base-Base interactions energy: -1220.032 where: short stacking energy: -580.308 Base-Backbone interact. energy: -1.111 local terms energy: -553.432761 where: bonds (distance) C4'-P energy: -101.170 bonds (distance) P-C4' energy: -114.459 flat angles C4'-P-C4' energy: -130.789 flat angles P-C4'-P energy: -74.660 tors. eta vs tors. theta energy: -132.355 Dist. restrs. and SS energy: 20.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -1656.696837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.696837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.985998 (E_RNA) where: Base-Base interactions energy: -1186.316 where: short stacking energy: -491.773 Base-Backbone interact. energy: -2.025 local terms energy: -479.645076 where: bonds (distance) C4'-P energy: -94.895 bonds (distance) P-C4' energy: -98.942 flat angles C4'-P-C4' energy: -99.481 flat angles P-C4'-P energy: -74.466 tors. eta vs tors. theta energy: -111.860 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: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -1612.373838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.373838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.353491 (E_RNA) where: Base-Base interactions energy: -1136.121 where: short stacking energy: -474.342 Base-Backbone interact. energy: -2.340 local terms energy: -480.892081 where: bonds (distance) C4'-P energy: -98.333 bonds (distance) P-C4' energy: -113.029 flat angles C4'-P-C4' energy: -111.432 flat angles P-C4'-P energy: -62.995 tors. eta vs tors. theta energy: -95.104 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -1456.772709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.772709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.937501 (E_RNA) where: Base-Base interactions energy: -1029.381 where: short stacking energy: -429.271 Base-Backbone interact. energy: -0.042 local terms energy: -443.514277 where: bonds (distance) C4'-P energy: -84.315 bonds (distance) P-C4' energy: -113.932 flat angles C4'-P-C4' energy: -100.762 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -97.343 Dist. restrs. and SS energy: 16.165 (S_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: 1.157143 Total energy: -1376.576498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.576498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.188928 (E_RNA) where: Base-Base interactions energy: -982.602 where: short stacking energy: -421.822 Base-Backbone interact. energy: -1.907 local terms energy: -428.680146 where: bonds (distance) C4'-P energy: -85.150 bonds (distance) P-C4' energy: -96.205 flat angles C4'-P-C4' energy: -87.469 flat angles P-C4'-P energy: -68.117 tors. eta vs tors. theta energy: -91.739 Dist. restrs. and SS energy: 36.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -1196.953082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.953082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.958093 (E_RNA) where: Base-Base interactions energy: -818.907 where: short stacking energy: -362.776 Base-Backbone interact. energy: -3.190 local terms energy: -402.861203 where: bonds (distance) C4'-P energy: -94.438 bonds (distance) P-C4' energy: -89.623 flat angles C4'-P-C4' energy: -77.039 flat angles P-C4'-P energy: -62.162 tors. eta vs tors. theta energy: -79.599 Dist. restrs. and SS energy: 28.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -1139.057559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.057559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.036281 (E_RNA) where: Base-Base interactions energy: -812.114 where: short stacking energy: -356.203 Base-Backbone interact. energy: -2.032 local terms energy: -347.889974 where: bonds (distance) C4'-P energy: -82.330 bonds (distance) P-C4' energy: -82.397 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -55.238 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 22.979 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -1127.657326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.657326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.641100 (E_RNA) where: Base-Base interactions energy: -812.529 where: short stacking energy: -333.036 Base-Backbone interact. energy: 0.250 local terms energy: -351.361872 where: bonds (distance) C4'-P energy: -83.587 bonds (distance) P-C4' energy: -83.518 flat angles C4'-P-C4' energy: -75.325 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: 35.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1764.710293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.710293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.054990 (E_RNA) where: Base-Base interactions energy: -1220.965 where: short stacking energy: -580.274 Base-Backbone interact. energy: -1.097 local terms energy: -562.993623 where: bonds (distance) C4'-P energy: -102.817 bonds (distance) P-C4' energy: -120.403 flat angles C4'-P-C4' energy: -131.885 flat angles P-C4'-P energy: -74.850 tors. eta vs tors. theta energy: -133.039 Dist. restrs. and SS energy: 20.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -1671.014501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.014501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.360577 (E_RNA) where: Base-Base interactions energy: -1175.922 where: short stacking energy: -496.395 Base-Backbone interact. energy: -3.478 local terms energy: -504.960544 where: bonds (distance) C4'-P energy: -106.268 bonds (distance) P-C4' energy: -119.462 flat angles C4'-P-C4' energy: -101.933 flat angles P-C4'-P energy: -70.916 tors. eta vs tors. theta energy: -106.382 Dist. restrs. and SS energy: 13.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -1584.177991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.177991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.471460 (E_RNA) where: Base-Base interactions energy: -1097.405 where: short stacking energy: -478.287 Base-Backbone interact. energy: -1.129 local terms energy: -497.937865 where: bonds (distance) C4'-P energy: -105.241 bonds (distance) P-C4' energy: -108.498 flat angles C4'-P-C4' energy: -100.368 flat angles P-C4'-P energy: -74.806 tors. eta vs tors. theta energy: -109.024 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: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -1435.355090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.355090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.047256 (E_RNA) where: Base-Base interactions energy: -998.132 where: short stacking energy: -416.245 Base-Backbone interact. energy: -1.322 local terms energy: -456.593935 where: bonds (distance) C4'-P energy: -96.129 bonds (distance) P-C4' energy: -110.113 flat angles C4'-P-C4' energy: -106.098 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -98.782 Dist. restrs. and SS energy: 20.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -1374.989788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.989788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.940312 (E_RNA) where: Base-Base interactions energy: -983.905 where: short stacking energy: -445.689 Base-Backbone interact. energy: -1.154 local terms energy: -424.880824 where: bonds (distance) C4'-P energy: -82.884 bonds (distance) P-C4' energy: -108.480 flat angles C4'-P-C4' energy: -81.344 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -94.752 Dist. restrs. and SS energy: 34.951 (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: 3 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -1206.407414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.407414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.478886 (E_RNA) where: Base-Base interactions energy: -841.232 where: short stacking energy: -346.998 Base-Backbone interact. energy: -5.178 local terms energy: -397.069301 where: bonds (distance) C4'-P energy: -91.210 bonds (distance) P-C4' energy: -94.125 flat angles C4'-P-C4' energy: -95.363 flat angles P-C4'-P energy: -55.359 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 37.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -1166.605349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.605349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.117849 (E_RNA) where: Base-Base interactions energy: -795.127 where: short stacking energy: -359.373 Base-Backbone interact. energy: -2.837 local terms energy: -393.153643 where: bonds (distance) C4'-P energy: -81.615 bonds (distance) P-C4' energy: -103.886 flat angles C4'-P-C4' energy: -92.906 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: 24.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1091.642077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.642077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.756661 (E_RNA) where: Base-Base interactions energy: -768.451 where: short stacking energy: -290.829 Base-Backbone interact. energy: -0.027 local terms energy: -355.278715 where: bonds (distance) C4'-P energy: -92.361 bonds (distance) P-C4' energy: -73.787 flat angles C4'-P-C4' energy: -84.881 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 32.115 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1740.985009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.985009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.173482 (E_RNA) where: Base-Base interactions energy: -1223.258 where: short stacking energy: -561.233 Base-Backbone interact. energy: -1.637 local terms energy: -539.277754 where: bonds (distance) C4'-P energy: -108.108 bonds (distance) P-C4' energy: -107.308 flat angles C4'-P-C4' energy: -122.499 flat angles P-C4'-P energy: -72.153 tors. eta vs tors. theta energy: -129.210 Dist. restrs. and SS energy: 23.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -1670.386572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.386572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.875890 (E_RNA) where: Base-Base interactions energy: -1190.783 where: short stacking energy: -523.923 Base-Backbone interact. energy: -3.213 local terms energy: -489.880185 where: bonds (distance) C4'-P energy: -104.002 bonds (distance) P-C4' energy: -101.135 flat angles C4'-P-C4' energy: -109.502 flat angles P-C4'-P energy: -54.809 tors. eta vs tors. theta energy: -120.433 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -1588.562245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.562245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.987075 (E_RNA) where: Base-Base interactions energy: -1116.588 where: short stacking energy: -458.867 Base-Backbone interact. energy: 5.758 local terms energy: -491.156964 where: bonds (distance) C4'-P energy: -108.784 bonds (distance) P-C4' energy: -90.661 flat angles C4'-P-C4' energy: -113.105 flat angles P-C4'-P energy: -62.584 tors. eta vs tors. theta energy: -116.023 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: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -1448.442521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.442521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.973189 (E_RNA) where: Base-Base interactions energy: -1014.048 where: short stacking energy: -432.341 Base-Backbone interact. energy: -2.314 local terms energy: -453.611349 where: bonds (distance) C4'-P energy: -99.515 bonds (distance) P-C4' energy: -96.237 flat angles C4'-P-C4' energy: -117.022 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -90.997 Dist. restrs. and SS energy: 21.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -1401.885270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.858305 (E_RNA) where: Base-Base interactions energy: -980.683 where: short stacking energy: -447.260 Base-Backbone interact. energy: -0.312 local terms energy: -455.863362 where: bonds (distance) C4'-P energy: -94.589 bonds (distance) P-C4' energy: -92.211 flat angles C4'-P-C4' energy: -100.343 flat angles P-C4'-P energy: -67.063 tors. eta vs tors. theta energy: -101.657 Dist. restrs. and SS energy: 34.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -1243.062608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.062608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.392469 (E_RNA) where: Base-Base interactions energy: -845.235 where: short stacking energy: -388.157 Base-Backbone interact. energy: -1.152 local terms energy: -429.004694 where: bonds (distance) C4'-P energy: -101.064 bonds (distance) P-C4' energy: -90.020 flat angles C4'-P-C4' energy: -102.023 flat angles P-C4'-P energy: -62.073 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: 32.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -1166.177242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.177242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.349983 (E_RNA) where: Base-Base interactions energy: -817.971 where: short stacking energy: -344.129 Base-Backbone interact. energy: -0.407 local terms energy: -368.971588 where: bonds (distance) C4'-P energy: -94.062 bonds (distance) P-C4' energy: -88.920 flat angles C4'-P-C4' energy: -77.798 flat angles P-C4'-P energy: -53.886 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 21.173 (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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1132.051274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.051274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.404315 (E_RNA) where: Base-Base interactions energy: -817.458 where: short stacking energy: -321.296 Base-Backbone interact. energy: -1.018 local terms energy: -345.929046 where: bonds (distance) C4'-P energy: -78.275 bonds (distance) P-C4' energy: -84.779 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 32.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1748.932189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.932189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.005190 (E_RNA) where: Base-Base interactions energy: -1234.306 where: short stacking energy: -578.447 Base-Backbone interact. energy: -2.948 local terms energy: -532.750528 where: bonds (distance) C4'-P energy: -104.876 bonds (distance) P-C4' energy: -109.149 flat angles C4'-P-C4' energy: -114.769 flat angles P-C4'-P energy: -70.391 tors. eta vs tors. theta energy: -133.566 Dist. restrs. and SS energy: 21.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -1660.171554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.171554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.715050 (E_RNA) where: Base-Base interactions energy: -1147.107 where: short stacking energy: -516.851 Base-Backbone interact. energy: -1.146 local terms energy: -526.461299 where: bonds (distance) C4'-P energy: -101.385 bonds (distance) P-C4' energy: -113.820 flat angles C4'-P-C4' energy: -111.215 flat angles P-C4'-P energy: -83.297 tors. eta vs tors. theta energy: -116.745 Dist. restrs. and SS energy: 14.543 (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: 7 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -1573.468731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.468731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.863546 (E_RNA) where: Base-Base interactions energy: -1092.548 where: short stacking energy: -484.478 Base-Backbone interact. energy: 6.731 local terms energy: -500.046089 where: bonds (distance) C4'-P energy: -95.092 bonds (distance) P-C4' energy: -107.899 flat angles C4'-P-C4' energy: -112.479 flat angles P-C4'-P energy: -67.657 tors. eta vs tors. theta energy: -116.919 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -1445.388579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.388579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.613349 (E_RNA) where: Base-Base interactions energy: -1000.946 where: short stacking energy: -452.396 Base-Backbone interact. energy: 0.194 local terms energy: -463.861619 where: bonds (distance) C4'-P energy: -90.412 bonds (distance) P-C4' energy: -100.394 flat angles C4'-P-C4' energy: -103.146 flat angles P-C4'-P energy: -69.067 tors. eta vs tors. theta energy: -100.843 Dist. restrs. and SS energy: 19.225 (S_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: 1.157143 Total energy: -1440.615979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.615979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.525464 (E_RNA) where: Base-Base interactions energy: -1004.315 where: short stacking energy: -444.929 Base-Backbone interact. energy: 0.883 local terms energy: -473.093844 where: bonds (distance) C4'-P energy: -97.847 bonds (distance) P-C4' energy: -104.660 flat angles C4'-P-C4' energy: -108.413 flat angles P-C4'-P energy: -63.948 tors. eta vs tors. theta energy: -98.226 Dist. restrs. and SS energy: 35.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -1234.293458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.293458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.777211 (E_RNA) where: Base-Base interactions energy: -853.968 where: short stacking energy: -354.008 Base-Backbone interact. energy: 1.444 local terms energy: -402.253384 where: bonds (distance) C4'-P energy: -91.714 bonds (distance) P-C4' energy: -92.527 flat angles C4'-P-C4' energy: -98.191 flat angles P-C4'-P energy: -54.121 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: 20.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -1148.185755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.185755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.906142 (E_RNA) where: Base-Base interactions energy: -827.161 where: short stacking energy: -321.449 Base-Backbone interact. energy: 2.275 local terms energy: -363.020618 where: bonds (distance) C4'-P energy: -87.086 bonds (distance) P-C4' energy: -85.052 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 39.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1141.943602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.943602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.887949 (E_RNA) where: Base-Base interactions energy: -799.163 where: short stacking energy: -354.890 Base-Backbone interact. energy: 1.320 local terms energy: -388.044881 where: bonds (distance) C4'-P energy: -100.557 bonds (distance) P-C4' energy: -79.780 flat angles C4'-P-C4' energy: -95.581 flat angles P-C4'-P energy: -44.618 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: 43.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1766.873471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.873471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.910450 (E_RNA) where: Base-Base interactions energy: -1226.614 where: short stacking energy: -559.139 Base-Backbone interact. energy: -2.736 local terms energy: -555.560478 where: bonds (distance) C4'-P energy: -108.093 bonds (distance) P-C4' energy: -116.850 flat angles C4'-P-C4' energy: -112.327 flat angles P-C4'-P energy: -79.627 tors. eta vs tors. theta energy: -138.664 Dist. restrs. and SS energy: 18.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -1665.409341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.409341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.069154 (E_RNA) where: Base-Base interactions energy: -1171.848 where: short stacking energy: -514.994 Base-Backbone interact. energy: -4.708 local terms energy: -506.512771 where: bonds (distance) C4'-P energy: -106.294 bonds (distance) P-C4' energy: -115.902 flat angles C4'-P-C4' energy: -108.475 flat angles P-C4'-P energy: -67.553 tors. eta vs tors. theta energy: -108.289 Dist. restrs. and SS energy: 17.660 (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: 7 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -1555.155787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.155787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.813071 (E_RNA) where: Base-Base interactions energy: -1079.943 where: short stacking energy: -461.238 Base-Backbone interact. energy: -2.351 local terms energy: -487.518462 where: bonds (distance) C4'-P energy: -114.584 bonds (distance) P-C4' energy: -96.313 flat angles C4'-P-C4' energy: -107.168 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -109.066 Dist. restrs. and SS energy: 14.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -1454.838074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.838074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.166670 (E_RNA) where: Base-Base interactions energy: -1027.921 where: short stacking energy: -438.150 Base-Backbone interact. energy: -1.186 local terms energy: -445.059276 where: bonds (distance) C4'-P energy: -90.049 bonds (distance) P-C4' energy: -107.840 flat angles C4'-P-C4' energy: -100.011 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -103.896 Dist. restrs. and SS energy: 19.329 (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: 1 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -1368.040871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.040871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.498285 (E_RNA) where: Base-Base interactions energy: -954.726 where: short stacking energy: -418.059 Base-Backbone interact. energy: 0.743 local terms energy: -461.514642 where: bonds (distance) C4'-P energy: -95.128 bonds (distance) P-C4' energy: -99.573 flat angles C4'-P-C4' energy: -95.513 flat angles P-C4'-P energy: -74.701 tors. eta vs tors. theta energy: -96.601 Dist. restrs. and SS energy: 47.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -1260.421311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.421311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.010185 (E_RNA) where: Base-Base interactions energy: -881.145 where: short stacking energy: -390.007 Base-Backbone interact. energy: -1.288 local terms energy: -403.577286 where: bonds (distance) C4'-P energy: -93.012 bonds (distance) P-C4' energy: -81.264 flat angles C4'-P-C4' energy: -89.032 flat angles P-C4'-P energy: -59.217 tors. eta vs tors. theta energy: -81.052 Dist. restrs. and SS energy: 25.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -1189.835948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.835948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.271530 (E_RNA) where: Base-Base interactions energy: -844.630 where: short stacking energy: -341.589 Base-Backbone interact. energy: -1.804 local terms energy: -376.837613 where: bonds (distance) C4'-P energy: -97.840 bonds (distance) P-C4' energy: -87.168 flat angles C4'-P-C4' energy: -77.381 flat angles P-C4'-P energy: -53.158 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 33.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1129.025220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.025220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.330896 (E_RNA) where: Base-Base interactions energy: -807.487 where: short stacking energy: -353.406 Base-Backbone interact. energy: -1.243 local terms energy: -341.601376 where: bonds (distance) C4'-P energy: -69.793 bonds (distance) P-C4' energy: -78.308 flat angles C4'-P-C4' energy: -81.778 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -73.379 Dist. restrs. and SS energy: 21.306 (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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1785.065817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.065817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.344898 (E_RNA) where: Base-Base interactions energy: -1253.191 where: short stacking energy: -571.824 Base-Backbone interact. energy: -0.494 local terms energy: -551.659565 where: bonds (distance) C4'-P energy: -106.494 bonds (distance) P-C4' energy: -115.302 flat angles C4'-P-C4' energy: -115.190 flat angles P-C4'-P energy: -75.998 tors. eta vs tors. theta energy: -138.676 Dist. restrs. and SS energy: 20.279 (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: 52 Temperature: 0.964286 Total energy: -1654.706733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.706733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.031714 (E_RNA) where: Base-Base interactions energy: -1160.377 where: short stacking energy: -506.084 Base-Backbone interact. energy: -0.169 local terms energy: -509.485506 where: bonds (distance) C4'-P energy: -111.471 bonds (distance) P-C4' energy: -105.712 flat angles C4'-P-C4' energy: -113.286 flat angles P-C4'-P energy: -60.592 tors. eta vs tors. theta energy: -118.424 Dist. restrs. and SS energy: 15.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -1609.396538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.396538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.623314 (E_RNA) where: Base-Base interactions energy: -1150.628 where: short stacking energy: -493.398 Base-Backbone interact. energy: 2.369 local terms energy: -474.363686 where: bonds (distance) C4'-P energy: -102.496 bonds (distance) P-C4' energy: -98.219 flat angles C4'-P-C4' energy: -99.328 flat angles P-C4'-P energy: -66.263 tors. eta vs tors. theta energy: -108.057 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: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -1449.412787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.412787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.302663 (E_RNA) where: Base-Base interactions energy: -1000.275 where: short stacking energy: -446.812 Base-Backbone interact. energy: -0.973 local terms energy: -469.054430 where: bonds (distance) C4'-P energy: -87.832 bonds (distance) P-C4' energy: -79.875 flat angles C4'-P-C4' energy: -116.296 flat angles P-C4'-P energy: -78.435 tors. eta vs tors. theta energy: -106.616 Dist. restrs. and SS energy: 20.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -1419.269209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.269209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.076600 (E_RNA) where: Base-Base interactions energy: -996.510 where: short stacking energy: -454.300 Base-Backbone interact. energy: 4.459 local terms energy: -463.025851 where: bonds (distance) C4'-P energy: -91.038 bonds (distance) P-C4' energy: -93.930 flat angles C4'-P-C4' energy: -102.872 flat angles P-C4'-P energy: -56.715 tors. eta vs tors. theta energy: -118.471 Dist. restrs. and SS energy: 35.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -1271.067880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.067880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.166779 (E_RNA) where: Base-Base interactions energy: -917.719 where: short stacking energy: -383.523 Base-Backbone interact. energy: 0.957 local terms energy: -386.405007 where: bonds (distance) C4'-P energy: -85.903 bonds (distance) P-C4' energy: -100.416 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -65.856 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 32.099 (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: 5 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -1147.858983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.858983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.724312 (E_RNA) where: Base-Base interactions energy: -822.121 where: short stacking energy: -369.811 Base-Backbone interact. energy: -1.691 local terms energy: -354.912320 where: bonds (distance) C4'-P energy: -79.623 bonds (distance) P-C4' energy: -76.503 flat angles C4'-P-C4' energy: -90.706 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -67.616 Dist. restrs. and SS energy: 30.865 (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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1116.877003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.877003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.860662 (E_RNA) where: Base-Base interactions energy: -790.146 where: short stacking energy: -352.117 Base-Backbone interact. energy: 2.529 local terms energy: -355.243561 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -98.720 flat angles C4'-P-C4' energy: -80.236 flat angles P-C4'-P energy: -51.246 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: 25.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1756.753502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.753502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.185683 (E_RNA) where: Base-Base interactions energy: -1219.492 where: short stacking energy: -556.715 Base-Backbone interact. energy: -1.437 local terms energy: -558.256381 where: bonds (distance) C4'-P energy: -108.502 bonds (distance) P-C4' energy: -110.729 flat angles C4'-P-C4' energy: -123.257 flat angles P-C4'-P energy: -80.734 tors. eta vs tors. theta energy: -135.034 Dist. restrs. and SS energy: 22.432 (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: 6 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -1685.858991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.858991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.494361 (E_RNA) where: Base-Base interactions energy: -1214.393 where: short stacking energy: -519.420 Base-Backbone interact. energy: -1.654 local terms energy: -482.447199 where: bonds (distance) C4'-P energy: -96.051 bonds (distance) P-C4' energy: -95.854 flat angles C4'-P-C4' energy: -109.235 flat angles P-C4'-P energy: -65.175 tors. eta vs tors. theta energy: -116.133 Dist. restrs. and SS energy: 12.635 (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: 7 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -1611.055156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.176753 (E_RNA) where: Base-Base interactions energy: -1124.704 where: short stacking energy: -472.822 Base-Backbone interact. energy: -4.630 local terms energy: -495.842625 where: bonds (distance) C4'-P energy: -104.060 bonds (distance) P-C4' energy: -110.939 flat angles C4'-P-C4' energy: -95.733 flat angles P-C4'-P energy: -77.995 tors. eta vs tors. theta energy: -107.115 Dist. restrs. and SS energy: 14.122 (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: 1 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -1499.836510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.836510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.263317 (E_RNA) where: Base-Base interactions energy: -1059.731 where: short stacking energy: -485.127 Base-Backbone interact. energy: -1.224 local terms energy: -467.309031 where: bonds (distance) C4'-P energy: -85.967 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -105.960 flat angles P-C4'-P energy: -60.815 tors. eta vs tors. theta energy: -124.207 Dist. restrs. and SS energy: 28.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -1373.502513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.502513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.912921 (E_RNA) where: Base-Base interactions energy: -954.690 where: short stacking energy: -404.522 Base-Backbone interact. energy: -1.369 local terms energy: -441.854212 where: bonds (distance) C4'-P energy: -89.517 bonds (distance) P-C4' energy: -110.550 flat angles C4'-P-C4' energy: -86.407 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -91.772 Dist. restrs. and SS energy: 24.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -1275.436794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.023652 (E_RNA) where: Base-Base interactions energy: -914.399 where: short stacking energy: -392.682 Base-Backbone interact. energy: -0.515 local terms energy: -388.109258 where: bonds (distance) C4'-P energy: -87.333 bonds (distance) P-C4' energy: -102.967 flat angles C4'-P-C4' energy: -77.136 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: 27.587 (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: 5 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -1125.029132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.029132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.031109 (E_RNA) where: Base-Base interactions energy: -768.527 where: short stacking energy: -319.259 Base-Backbone interact. energy: 2.258 local terms energy: -390.761350 where: bonds (distance) C4'-P energy: -86.506 bonds (distance) P-C4' energy: -99.776 flat angles C4'-P-C4' energy: -97.809 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: 32.002 (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: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1114.928581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.928581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.568263 (E_RNA) where: Base-Base interactions energy: -768.172 where: short stacking energy: -356.414 Base-Backbone interact. energy: -1.064 local terms energy: -383.331877 where: bonds (distance) C4'-P energy: -92.325 bonds (distance) P-C4' energy: -80.342 flat angles C4'-P-C4' energy: -101.281 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 37.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1769.146078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.146078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.921698 (E_RNA) where: Base-Base interactions energy: -1231.760 where: short stacking energy: -535.744 Base-Backbone interact. energy: -2.414 local terms energy: -554.747592 where: bonds (distance) C4'-P energy: -108.410 bonds (distance) P-C4' energy: -117.586 flat angles C4'-P-C4' energy: -115.846 flat angles P-C4'-P energy: -81.916 tors. eta vs tors. theta energy: -130.989 Dist. restrs. and SS energy: 19.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -1674.038830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.038830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.513147 (E_RNA) where: Base-Base interactions energy: -1182.489 where: short stacking energy: -501.122 Base-Backbone interact. energy: -4.793 local terms energy: -498.232054 where: bonds (distance) C4'-P energy: -97.730 bonds (distance) P-C4' energy: -107.582 flat angles C4'-P-C4' energy: -112.751 flat angles P-C4'-P energy: -63.091 tors. eta vs tors. theta energy: -117.079 Dist. restrs. and SS energy: 11.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -1602.528046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.528046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.759699 (E_RNA) where: Base-Base interactions energy: -1109.826 where: short stacking energy: -470.289 Base-Backbone interact. energy: 8.079 local terms energy: -520.012126 where: bonds (distance) C4'-P energy: -104.585 bonds (distance) P-C4' energy: -115.382 flat angles C4'-P-C4' energy: -113.348 flat angles P-C4'-P energy: -72.085 tors. eta vs tors. theta energy: -114.612 Dist. restrs. and SS energy: 19.232 (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: 1 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -1496.582696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.582696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.883849 (E_RNA) where: Base-Base interactions energy: -1047.122 where: short stacking energy: -466.815 Base-Backbone interact. energy: -2.560 local terms energy: -481.201895 where: bonds (distance) C4'-P energy: -97.035 bonds (distance) P-C4' energy: -101.730 flat angles C4'-P-C4' energy: -107.291 flat angles P-C4'-P energy: -64.637 tors. eta vs tors. theta energy: -110.509 Dist. restrs. and SS energy: 34.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -1424.427248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.427248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.887048 (E_RNA) where: Base-Base interactions energy: -982.775 where: short stacking energy: -417.933 Base-Backbone interact. energy: -2.674 local terms energy: -454.437876 where: bonds (distance) C4'-P energy: -91.775 bonds (distance) P-C4' energy: -112.315 flat angles C4'-P-C4' energy: -102.849 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -94.499 Dist. restrs. and SS energy: 15.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -1252.797611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.797611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.617975 (E_RNA) where: Base-Base interactions energy: -883.126 where: short stacking energy: -371.534 Base-Backbone interact. energy: -0.153 local terms energy: -395.338242 where: bonds (distance) C4'-P energy: -83.831 bonds (distance) P-C4' energy: -96.698 flat angles C4'-P-C4' energy: -105.852 flat angles P-C4'-P energy: -40.729 tors. eta vs tors. theta energy: -68.227 Dist. restrs. and SS energy: 25.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -1164.868166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.868166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.213768 (E_RNA) where: Base-Base interactions energy: -799.048 where: short stacking energy: -355.831 Base-Backbone interact. energy: 1.030 local terms energy: -398.196001 where: bonds (distance) C4'-P energy: -96.545 bonds (distance) P-C4' energy: -88.611 flat angles C4'-P-C4' energy: -94.893 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -71.398 Dist. restrs. and SS energy: 31.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1069.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.587892 (E_RNA) where: Base-Base interactions energy: -706.284 where: short stacking energy: -306.427 Base-Backbone interact. energy: 0.089 local terms energy: -406.393119 where: bonds (distance) C4'-P energy: -93.735 bonds (distance) P-C4' energy: -97.096 flat angles C4'-P-C4' energy: -89.010 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -73.455 Dist. restrs. and SS energy: 43.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1774.836302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.836302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.068735 (E_RNA) where: Base-Base interactions energy: -1264.226 where: short stacking energy: -555.595 Base-Backbone interact. energy: -2.446 local terms energy: -527.396272 where: bonds (distance) C4'-P energy: -110.399 bonds (distance) P-C4' energy: -110.243 flat angles C4'-P-C4' energy: -113.624 flat angles P-C4'-P energy: -64.368 tors. eta vs tors. theta energy: -128.762 Dist. restrs. and SS energy: 19.232 (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: 6 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -1701.378096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.378096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.750608 (E_RNA) where: Base-Base interactions energy: -1178.879 where: short stacking energy: -506.735 Base-Backbone interact. energy: -3.543 local terms energy: -528.328514 where: bonds (distance) C4'-P energy: -106.390 bonds (distance) P-C4' energy: -114.808 flat angles C4'-P-C4' energy: -113.557 flat angles P-C4'-P energy: -61.966 tors. eta vs tors. theta energy: -131.608 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -1573.415800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.415800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.390423 (E_RNA) where: Base-Base interactions energy: -1090.535 where: short stacking energy: -470.520 Base-Backbone interact. energy: 6.490 local terms energy: -507.346011 where: bonds (distance) C4'-P energy: -108.854 bonds (distance) P-C4' energy: -100.687 flat angles C4'-P-C4' energy: -119.732 flat angles P-C4'-P energy: -65.548 tors. eta vs tors. theta energy: -112.524 Dist. restrs. and SS energy: 17.975 (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: 1 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -1458.058152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.058152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.513094 (E_RNA) where: Base-Base interactions energy: -1018.864 where: short stacking energy: -454.271 Base-Backbone interact. energy: -0.159 local terms energy: -473.490739 where: bonds (distance) C4'-P energy: -97.853 bonds (distance) P-C4' energy: -115.218 flat angles C4'-P-C4' energy: -97.100 flat angles P-C4'-P energy: -58.558 tors. eta vs tors. theta energy: -104.761 Dist. restrs. and SS energy: 34.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -1388.852572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.852572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.761556 (E_RNA) where: Base-Base interactions energy: -947.049 where: short stacking energy: -405.777 Base-Backbone interact. energy: -0.576 local terms energy: -458.136707 where: bonds (distance) C4'-P energy: -94.956 bonds (distance) P-C4' energy: -102.778 flat angles C4'-P-C4' energy: -102.768 flat angles P-C4'-P energy: -57.896 tors. eta vs tors. theta energy: -99.738 Dist. restrs. and SS energy: 16.909 (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: 3 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -1287.426625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.426625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.914980 (E_RNA) where: Base-Base interactions energy: -898.506 where: short stacking energy: -386.013 Base-Backbone interact. energy: 1.778 local terms energy: -412.187672 where: bonds (distance) C4'-P energy: -77.138 bonds (distance) P-C4' energy: -99.761 flat angles C4'-P-C4' energy: -87.203 flat angles P-C4'-P energy: -65.444 tors. eta vs tors. theta energy: -82.642 Dist. restrs. and SS energy: 21.488 (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: 55 Temperature: 1.285714 Total energy: -1123.482116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.482116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.291661 (E_RNA) where: Base-Base interactions energy: -794.567 where: short stacking energy: -335.087 Base-Backbone interact. energy: -0.596 local terms energy: -360.128755 where: bonds (distance) C4'-P energy: -86.062 bonds (distance) P-C4' energy: -69.060 flat angles C4'-P-C4' energy: -96.222 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 31.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1116.007051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.007051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.498673 (E_RNA) where: Base-Base interactions energy: -769.558 where: short stacking energy: -321.149 Base-Backbone interact. energy: 2.502 local terms energy: -385.442846 where: bonds (distance) C4'-P energy: -91.896 bonds (distance) P-C4' energy: -86.332 flat angles C4'-P-C4' energy: -100.593 flat angles P-C4'-P energy: -47.166 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 36.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1759.542597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.542597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.044095 (E_RNA) where: Base-Base interactions energy: -1246.405 where: short stacking energy: -542.924 Base-Backbone interact. energy: -2.269 local terms energy: -536.369955 where: bonds (distance) C4'-P energy: -100.277 bonds (distance) P-C4' energy: -120.140 flat angles C4'-P-C4' energy: -122.167 flat angles P-C4'-P energy: -66.121 tors. eta vs tors. theta energy: -127.664 Dist. restrs. and SS energy: 25.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -1707.759835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.759835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.615017 (E_RNA) where: Base-Base interactions energy: -1203.276 where: short stacking energy: -524.624 Base-Backbone interact. energy: -1.810 local terms energy: -517.529302 where: bonds (distance) C4'-P energy: -96.945 bonds (distance) P-C4' energy: -112.243 flat angles C4'-P-C4' energy: -116.583 flat angles P-C4'-P energy: -68.372 tors. eta vs tors. theta energy: -123.385 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -1609.250325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.250325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.177668 (E_RNA) where: Base-Base interactions energy: -1117.090 where: short stacking energy: -490.007 Base-Backbone interact. energy: -3.277 local terms energy: -505.810931 where: bonds (distance) C4'-P energy: -100.885 bonds (distance) P-C4' energy: -105.463 flat angles C4'-P-C4' energy: -110.910 flat angles P-C4'-P energy: -72.333 tors. eta vs tors. theta energy: -116.220 Dist. restrs. and SS energy: 16.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -1483.215022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.215022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.147993 (E_RNA) where: Base-Base interactions energy: -1047.208 where: short stacking energy: -459.597 Base-Backbone interact. energy: 1.777 local terms energy: -465.716421 where: bonds (distance) C4'-P energy: -99.327 bonds (distance) P-C4' energy: -95.639 flat angles C4'-P-C4' energy: -103.052 flat angles P-C4'-P energy: -59.305 tors. eta vs tors. theta energy: -108.394 Dist. restrs. and SS energy: 27.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -1394.596557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.596557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.146986 (E_RNA) where: Base-Base interactions energy: -964.797 where: short stacking energy: -393.302 Base-Backbone interact. energy: -1.723 local terms energy: -448.626626 where: bonds (distance) C4'-P energy: -96.421 bonds (distance) P-C4' energy: -111.326 flat angles C4'-P-C4' energy: -97.694 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -86.253 Dist. restrs. and SS energy: 20.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -1259.697737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.697737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.295561 (E_RNA) where: Base-Base interactions energy: -879.019 where: short stacking energy: -365.839 Base-Backbone interact. energy: -0.727 local terms energy: -402.549889 where: bonds (distance) C4'-P energy: -111.155 bonds (distance) P-C4' energy: -83.104 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -48.476 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 22.598 (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: 5 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -1133.334680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.334680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.288954 (E_RNA) where: Base-Base interactions energy: -776.359 where: short stacking energy: -319.869 Base-Backbone interact. energy: 2.077 local terms energy: -390.006478 where: bonds (distance) C4'-P energy: -91.802 bonds (distance) P-C4' energy: -99.219 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: 30.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1092.114899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.114899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.500540 (E_RNA) where: Base-Base interactions energy: -766.458 where: short stacking energy: -317.616 Base-Backbone interact. energy: 6.037 local terms energy: -359.079567 where: bonds (distance) C4'-P energy: -92.527 bonds (distance) P-C4' energy: -85.535 flat angles C4'-P-C4' energy: -96.048 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 27.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1802.433842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.433842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.028563 (E_RNA) where: Base-Base interactions energy: -1278.657 where: short stacking energy: -554.227 Base-Backbone interact. energy: 2.338 local terms energy: -545.709611 where: bonds (distance) C4'-P energy: -111.183 bonds (distance) P-C4' energy: -110.939 flat angles C4'-P-C4' energy: -117.807 flat angles P-C4'-P energy: -73.238 tors. eta vs tors. theta energy: -132.543 Dist. restrs. and SS energy: 19.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -1703.978406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.978406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.063589 (E_RNA) where: Base-Base interactions energy: -1223.625 where: short stacking energy: -504.370 Base-Backbone interact. energy: -0.716 local terms energy: -491.722528 where: bonds (distance) C4'-P energy: -114.994 bonds (distance) P-C4' energy: -106.601 flat angles C4'-P-C4' energy: -106.624 flat angles P-C4'-P energy: -53.219 tors. eta vs tors. theta energy: -110.284 Dist. restrs. and SS energy: 12.085 (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: 7 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -1643.727929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.727929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.656319 (E_RNA) where: Base-Base interactions energy: -1164.206 where: short stacking energy: -491.310 Base-Backbone interact. energy: -1.362 local terms energy: -496.088400 where: bonds (distance) C4'-P energy: -102.000 bonds (distance) P-C4' energy: -115.963 flat angles C4'-P-C4' energy: -100.456 flat angles P-C4'-P energy: -65.096 tors. eta vs tors. theta energy: -112.573 Dist. restrs. and SS energy: 17.928 (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: 1 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -1531.902372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.902372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.488059 (E_RNA) where: Base-Base interactions energy: -1075.998 where: short stacking energy: -475.645 Base-Backbone interact. energy: -1.783 local terms energy: -483.707295 where: bonds (distance) C4'-P energy: -99.056 bonds (distance) P-C4' energy: -100.116 flat angles C4'-P-C4' energy: -101.666 flat angles P-C4'-P energy: -67.838 tors. eta vs tors. theta energy: -115.032 Dist. restrs. and SS energy: 29.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -1428.373413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.373413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.071865 (E_RNA) where: Base-Base interactions energy: -997.800 where: short stacking energy: -404.203 Base-Backbone interact. energy: -2.486 local terms energy: -445.786387 where: bonds (distance) C4'-P energy: -91.456 bonds (distance) P-C4' energy: -97.794 flat angles C4'-P-C4' energy: -107.820 flat angles P-C4'-P energy: -62.666 tors. eta vs tors. theta energy: -86.050 Dist. restrs. and SS energy: 17.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -1298.467554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.467554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.135953 (E_RNA) where: Base-Base interactions energy: -898.748 where: short stacking energy: -369.091 Base-Backbone interact. energy: -2.797 local terms energy: -415.590428 where: bonds (distance) C4'-P energy: -91.463 bonds (distance) P-C4' energy: -99.383 flat angles C4'-P-C4' energy: -101.511 flat angles P-C4'-P energy: -53.487 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: 18.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -1157.402034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.402034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.841273 (E_RNA) where: Base-Base interactions energy: -813.033 where: short stacking energy: -354.285 Base-Backbone interact. energy: 0.130 local terms energy: -376.938821 where: bonds (distance) C4'-P energy: -90.181 bonds (distance) P-C4' energy: -89.672 flat angles C4'-P-C4' energy: -87.034 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 32.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1145.459601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.459601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.620744 (E_RNA) where: Base-Base interactions energy: -795.179 where: short stacking energy: -348.476 Base-Backbone interact. energy: -1.198 local terms energy: -384.242800 where: bonds (distance) C4'-P energy: -84.820 bonds (distance) P-C4' energy: -93.723 flat angles C4'-P-C4' energy: -81.182 flat angles P-C4'-P energy: -52.957 tors. eta vs tors. theta energy: -71.561 Dist. restrs. and SS energy: 35.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1814.714752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.714752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.175425 (E_RNA) where: Base-Base interactions energy: -1293.129 where: short stacking energy: -575.197 Base-Backbone interact. energy: -3.308 local terms energy: -533.738147 where: bonds (distance) C4'-P energy: -107.754 bonds (distance) P-C4' energy: -108.518 flat angles C4'-P-C4' energy: -123.046 flat angles P-C4'-P energy: -63.588 tors. eta vs tors. theta energy: -130.832 Dist. restrs. and SS energy: 15.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -1699.136917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.136917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.927398 (E_RNA) where: Base-Base interactions energy: -1219.769 where: short stacking energy: -515.934 Base-Backbone interact. energy: 1.255 local terms energy: -497.412982 where: bonds (distance) C4'-P energy: -101.502 bonds (distance) P-C4' energy: -109.309 flat angles C4'-P-C4' energy: -106.296 flat angles P-C4'-P energy: -65.619 tors. eta vs tors. theta energy: -114.687 Dist. restrs. and SS energy: 16.790 (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: 7 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -1639.141626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.141626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.152690 (E_RNA) where: Base-Base interactions energy: -1163.668 where: short stacking energy: -531.275 Base-Backbone interact. energy: 7.956 local terms energy: -498.439933 where: bonds (distance) C4'-P energy: -100.897 bonds (distance) P-C4' energy: -97.642 flat angles C4'-P-C4' energy: -117.924 flat angles P-C4'-P energy: -61.371 tors. eta vs tors. theta energy: -120.606 Dist. restrs. and SS energy: 15.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -1547.297469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.297469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.084186 (E_RNA) where: Base-Base interactions energy: -1074.486 where: short stacking energy: -487.146 Base-Backbone interact. energy: -2.167 local terms energy: -504.431491 where: bonds (distance) C4'-P energy: -101.465 bonds (distance) P-C4' energy: -106.453 flat angles C4'-P-C4' energy: -107.596 flat angles P-C4'-P energy: -75.450 tors. eta vs tors. theta energy: -113.468 Dist. restrs. and SS energy: 33.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -1425.699431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.699431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.769119 (E_RNA) where: Base-Base interactions energy: -1009.825 where: short stacking energy: -402.290 Base-Backbone interact. energy: 6.122 local terms energy: -434.066179 where: bonds (distance) C4'-P energy: -83.447 bonds (distance) P-C4' energy: -110.799 flat angles C4'-P-C4' energy: -107.454 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -80.394 Dist. restrs. and SS energy: 12.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -1282.741709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.741709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.175343 (E_RNA) where: Base-Base interactions energy: -898.627 where: short stacking energy: -361.194 Base-Backbone interact. energy: -0.632 local terms energy: -404.916278 where: bonds (distance) C4'-P energy: -86.802 bonds (distance) P-C4' energy: -113.300 flat angles C4'-P-C4' energy: -88.723 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -74.885 Dist. restrs. and SS energy: 21.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -1144.517419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.517419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.006208 (E_RNA) where: Base-Base interactions energy: -800.075 where: short stacking energy: -365.763 Base-Backbone interact. energy: -0.510 local terms energy: -384.421011 where: bonds (distance) C4'-P energy: -96.605 bonds (distance) P-C4' energy: -92.993 flat angles C4'-P-C4' energy: -90.302 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: 40.489 (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: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1051.654794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.654794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.373104 (E_RNA) where: Base-Base interactions energy: -741.634 where: short stacking energy: -326.299 Base-Backbone interact. energy: 3.273 local terms energy: -346.011482 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -93.005 flat angles C4'-P-C4' energy: -91.512 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 32.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1820.023338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.023338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.537428 (E_RNA) where: Base-Base interactions energy: -1292.726 where: short stacking energy: -595.466 Base-Backbone interact. energy: -1.589 local terms energy: -540.222437 where: bonds (distance) C4'-P energy: -110.578 bonds (distance) P-C4' energy: -105.148 flat angles C4'-P-C4' energy: -128.075 flat angles P-C4'-P energy: -60.395 tors. eta vs tors. theta energy: -136.025 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -1722.225855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.225855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.489421 (E_RNA) where: Base-Base interactions energy: -1215.484 where: short stacking energy: -502.475 Base-Backbone interact. energy: -1.226 local terms energy: -519.779910 where: bonds (distance) C4'-P energy: -109.300 bonds (distance) P-C4' energy: -112.161 flat angles C4'-P-C4' energy: -104.048 flat angles P-C4'-P energy: -82.867 tors. eta vs tors. theta energy: -111.404 Dist. restrs. and SS energy: 14.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -1636.571547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.571547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.706249 (E_RNA) where: Base-Base interactions energy: -1137.102 where: short stacking energy: -503.440 Base-Backbone interact. energy: -0.690 local terms energy: -510.913551 where: bonds (distance) C4'-P energy: -102.296 bonds (distance) P-C4' energy: -89.406 flat angles C4'-P-C4' energy: -116.236 flat angles P-C4'-P energy: -79.343 tors. eta vs tors. theta energy: -123.631 Dist. restrs. and SS energy: 12.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -1475.490393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.490393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.374698 (E_RNA) where: Base-Base interactions energy: -1031.230 where: short stacking energy: -454.522 Base-Backbone interact. energy: 0.556 local terms energy: -481.701004 where: bonds (distance) C4'-P energy: -97.356 bonds (distance) P-C4' energy: -104.433 flat angles C4'-P-C4' energy: -103.037 flat angles P-C4'-P energy: -72.007 tors. eta vs tors. theta energy: -104.868 Dist. restrs. and SS energy: 36.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -1431.934861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.934861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.827681 (E_RNA) where: Base-Base interactions energy: -987.929 where: short stacking energy: -419.887 Base-Backbone interact. energy: -1.264 local terms energy: -455.635066 where: bonds (distance) C4'-P energy: -110.877 bonds (distance) P-C4' energy: -102.562 flat angles C4'-P-C4' energy: -91.164 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -96.637 Dist. restrs. and SS energy: 12.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -1308.909786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.909786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.233433 (E_RNA) where: Base-Base interactions energy: -920.571 where: short stacking energy: -382.939 Base-Backbone interact. energy: -2.124 local terms energy: -404.538587 where: bonds (distance) C4'-P energy: -99.787 bonds (distance) P-C4' energy: -83.277 flat angles C4'-P-C4' energy: -95.617 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -84.375 Dist. restrs. and SS energy: 18.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -1187.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.643767 (E_RNA) where: Base-Base interactions energy: -867.143 where: short stacking energy: -352.503 Base-Backbone interact. energy: 0.439 local terms energy: -348.939908 where: bonds (distance) C4'-P energy: -82.186 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -83.433 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 28.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1053.805491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.805491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.452571 (E_RNA) where: Base-Base interactions energy: -732.723 where: short stacking energy: -318.369 Base-Backbone interact. energy: 5.881 local terms energy: -355.610841 where: bonds (distance) C4'-P energy: -82.650 bonds (distance) P-C4' energy: -61.299 flat angles C4'-P-C4' energy: -95.751 flat angles P-C4'-P energy: -56.385 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 28.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1803.842671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.842671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.948427 (E_RNA) where: Base-Base interactions energy: -1266.422 where: short stacking energy: -563.449 Base-Backbone interact. energy: -1.745 local terms energy: -554.781581 where: bonds (distance) C4'-P energy: -112.134 bonds (distance) P-C4' energy: -122.105 flat angles C4'-P-C4' energy: -114.527 flat angles P-C4'-P energy: -73.959 tors. eta vs tors. theta energy: -132.056 Dist. restrs. and SS energy: 19.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -1754.530351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.530351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.976530 (E_RNA) where: Base-Base interactions energy: -1244.125 where: short stacking energy: -533.639 Base-Backbone interact. energy: -1.745 local terms energy: -523.106164 where: bonds (distance) C4'-P energy: -116.450 bonds (distance) P-C4' energy: -112.782 flat angles C4'-P-C4' energy: -107.231 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -122.679 Dist. restrs. and SS energy: 14.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -1591.166783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.166783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.223192 (E_RNA) where: Base-Base interactions energy: -1134.108 where: short stacking energy: -489.533 Base-Backbone interact. energy: 4.848 local terms energy: -480.963310 where: bonds (distance) C4'-P energy: -117.883 bonds (distance) P-C4' energy: -95.855 flat angles C4'-P-C4' energy: -93.840 flat angles P-C4'-P energy: -68.044 tors. eta vs tors. theta energy: -105.342 Dist. restrs. and SS energy: 19.056 (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: 1 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -1546.935381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.935381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.586310 (E_RNA) where: Base-Base interactions energy: -1071.316 where: short stacking energy: -489.532 Base-Backbone interact. energy: -1.766 local terms energy: -505.504605 where: bonds (distance) C4'-P energy: -107.092 bonds (distance) P-C4' energy: -95.110 flat angles C4'-P-C4' energy: -112.256 flat angles P-C4'-P energy: -81.538 tors. eta vs tors. theta energy: -109.509 Dist. restrs. and SS energy: 31.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -1414.363842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.363842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.917661 (E_RNA) where: Base-Base interactions energy: -981.820 where: short stacking energy: -429.977 Base-Backbone interact. energy: -0.146 local terms energy: -455.952046 where: bonds (distance) C4'-P energy: -87.904 bonds (distance) P-C4' energy: -94.348 flat angles C4'-P-C4' energy: -103.422 flat angles P-C4'-P energy: -72.906 tors. eta vs tors. theta energy: -97.372 Dist. restrs. and SS energy: 23.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -1304.065472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.065472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.911201 (E_RNA) where: Base-Base interactions energy: -886.240 where: short stacking energy: -377.452 Base-Backbone interact. energy: -2.892 local terms energy: -439.779064 where: bonds (distance) C4'-P energy: -85.834 bonds (distance) P-C4' energy: -92.226 flat angles C4'-P-C4' energy: -108.045 flat angles P-C4'-P energy: -73.231 tors. eta vs tors. theta energy: -80.444 Dist. restrs. and SS energy: 24.846 (S_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: 1.285714 Total energy: -1176.298413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.298413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.667210 (E_RNA) where: Base-Base interactions energy: -796.176 where: short stacking energy: -333.963 Base-Backbone interact. energy: -0.502 local terms energy: -407.988571 where: bonds (distance) C4'-P energy: -92.249 bonds (distance) P-C4' energy: -104.149 flat angles C4'-P-C4' energy: -100.542 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 28.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1070.402113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.402113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.315590 (E_RNA) where: Base-Base interactions energy: -753.994 where: short stacking energy: -310.044 Base-Backbone interact. energy: -0.853 local terms energy: -352.468330 where: bonds (distance) C4'-P energy: -83.577 bonds (distance) P-C4' energy: -84.866 flat angles C4'-P-C4' energy: -78.639 flat angles P-C4'-P energy: -47.600 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 36.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1774.174253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.174253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.968796 (E_RNA) where: Base-Base interactions energy: -1257.970 where: short stacking energy: -558.622 Base-Backbone interact. energy: -3.514 local terms energy: -529.484602 where: bonds (distance) C4'-P energy: -108.038 bonds (distance) P-C4' energy: -111.994 flat angles C4'-P-C4' energy: -118.576 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -133.834 Dist. restrs. and SS energy: 16.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -1727.531256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.531256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.805039 (E_RNA) where: Base-Base interactions energy: -1230.900 where: short stacking energy: -506.100 Base-Backbone interact. energy: 1.574 local terms energy: -513.479108 where: bonds (distance) C4'-P energy: -102.459 bonds (distance) P-C4' energy: -115.812 flat angles C4'-P-C4' energy: -110.685 flat angles P-C4'-P energy: -65.868 tors. eta vs tors. theta energy: -118.654 Dist. restrs. and SS energy: 15.274 (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: 7 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -1627.411412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.411412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.307776 (E_RNA) where: Base-Base interactions energy: -1171.107 where: short stacking energy: -483.502 Base-Backbone interact. energy: -2.217 local terms energy: -467.984347 where: bonds (distance) C4'-P energy: -89.233 bonds (distance) P-C4' energy: -98.629 flat angles C4'-P-C4' energy: -109.064 flat angles P-C4'-P energy: -63.294 tors. eta vs tors. theta energy: -107.765 Dist. restrs. and SS energy: 13.896 (S_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: 1.092857 Total energy: -1490.594069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.594069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.758003 (E_RNA) where: Base-Base interactions energy: -1047.365 where: short stacking energy: -473.129 Base-Backbone interact. energy: -0.759 local terms energy: -472.634862 where: bonds (distance) C4'-P energy: -87.936 bonds (distance) P-C4' energy: -111.693 flat angles C4'-P-C4' energy: -99.541 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -107.443 Dist. restrs. and SS energy: 30.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -1394.613908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.613908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.069681 (E_RNA) where: Base-Base interactions energy: -980.729 where: short stacking energy: -426.227 Base-Backbone interact. energy: 0.897 local terms energy: -438.237569 where: bonds (distance) C4'-P energy: -93.562 bonds (distance) P-C4' energy: -110.856 flat angles C4'-P-C4' energy: -90.550 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -96.911 Dist. restrs. and SS energy: 23.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -1325.564663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.564663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.615957 (E_RNA) where: Base-Base interactions energy: -936.905 where: short stacking energy: -390.673 Base-Backbone interact. energy: 2.099 local terms energy: -406.809984 where: bonds (distance) C4'-P energy: -82.166 bonds (distance) P-C4' energy: -96.827 flat angles C4'-P-C4' energy: -99.312 flat angles P-C4'-P energy: -61.002 tors. eta vs tors. theta energy: -67.503 Dist. restrs. and SS energy: 16.051 (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: 5 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -1163.543482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.543482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.544431 (E_RNA) where: Base-Base interactions energy: -816.437 where: short stacking energy: -338.248 Base-Backbone interact. energy: 0.119 local terms energy: -377.227138 where: bonds (distance) C4'-P energy: -76.839 bonds (distance) P-C4' energy: -89.554 flat angles C4'-P-C4' energy: -84.632 flat angles P-C4'-P energy: -60.635 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 30.001 (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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1091.968795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.968795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.498012 (E_RNA) where: Base-Base interactions energy: -763.942 where: short stacking energy: -299.940 Base-Backbone interact. energy: -1.417 local terms energy: -364.138879 where: bonds (distance) C4'-P energy: -91.637 bonds (distance) P-C4' energy: -100.623 flat angles C4'-P-C4' energy: -88.962 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 37.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1779.664195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.664195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.600305 (E_RNA) where: Base-Base interactions energy: -1258.699 where: short stacking energy: -535.430 Base-Backbone interact. energy: -0.451 local terms energy: -542.450680 where: bonds (distance) C4'-P energy: -112.200 bonds (distance) P-C4' energy: -121.353 flat angles C4'-P-C4' energy: -122.726 flat angles P-C4'-P energy: -70.272 tors. eta vs tors. theta energy: -115.900 Dist. restrs. and SS energy: 21.936 (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: 62 Temperature: 0.964286 Total energy: -1711.062992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.062992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.779579 (E_RNA) where: Base-Base interactions energy: -1216.689 where: short stacking energy: -526.948 Base-Backbone interact. energy: -1.715 local terms energy: -507.375964 where: bonds (distance) C4'-P energy: -115.099 bonds (distance) P-C4' energy: -94.039 flat angles C4'-P-C4' energy: -108.855 flat angles P-C4'-P energy: -70.560 tors. eta vs tors. theta energy: -118.823 Dist. restrs. and SS energy: 14.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -1596.754847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.754847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.121649 (E_RNA) where: Base-Base interactions energy: -1154.503 where: short stacking energy: -476.701 Base-Backbone interact. energy: -0.454 local terms energy: -460.164842 where: bonds (distance) C4'-P energy: -98.693 bonds (distance) P-C4' energy: -100.285 flat angles C4'-P-C4' energy: -99.121 flat angles P-C4'-P energy: -54.010 tors. eta vs tors. theta energy: -108.056 Dist. restrs. and SS energy: 18.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -1545.198521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.198521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.954127 (E_RNA) where: Base-Base interactions energy: -1112.935 where: short stacking energy: -485.311 Base-Backbone interact. energy: -1.170 local terms energy: -469.848737 where: bonds (distance) C4'-P energy: -88.925 bonds (distance) P-C4' energy: -83.303 flat angles C4'-P-C4' energy: -106.079 flat angles P-C4'-P energy: -81.832 tors. eta vs tors. theta energy: -109.710 Dist. restrs. and SS energy: 38.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -1423.922343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.922343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.119226 (E_RNA) where: Base-Base interactions energy: -994.067 where: short stacking energy: -414.051 Base-Backbone interact. energy: 5.387 local terms energy: -454.439661 where: bonds (distance) C4'-P energy: -91.498 bonds (distance) P-C4' energy: -103.941 flat angles C4'-P-C4' energy: -82.427 flat angles P-C4'-P energy: -72.923 tors. eta vs tors. theta energy: -103.651 Dist. restrs. and SS energy: 19.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -1328.256462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.256462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.002225 (E_RNA) where: Base-Base interactions energy: -931.493 where: short stacking energy: -402.443 Base-Backbone interact. energy: -0.367 local terms energy: -420.142991 where: bonds (distance) C4'-P energy: -80.726 bonds (distance) P-C4' energy: -107.370 flat angles C4'-P-C4' energy: -105.991 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: 23.746 (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: 5 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -1187.967280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.967280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.008179 (E_RNA) where: Base-Base interactions energy: -825.451 where: short stacking energy: -347.083 Base-Backbone interact. energy: -0.794 local terms energy: -386.763467 where: bonds (distance) C4'-P energy: -91.260 bonds (distance) P-C4' energy: -89.980 flat angles C4'-P-C4' energy: -89.037 flat angles P-C4'-P energy: -51.637 tors. eta vs tors. theta energy: -64.849 Dist. restrs. and SS energy: 25.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1059.701165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.701165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.694817 (E_RNA) where: Base-Base interactions energy: -755.786 where: short stacking energy: -307.142 Base-Backbone interact. energy: -1.501 local terms energy: -342.407879 where: bonds (distance) C4'-P energy: -92.072 bonds (distance) P-C4' energy: -92.120 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 39.994 (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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1803.073209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.073209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.599925 (E_RNA) where: Base-Base interactions energy: -1272.475 where: short stacking energy: -557.191 Base-Backbone interact. energy: -2.572 local terms energy: -549.553111 where: bonds (distance) C4'-P energy: -119.644 bonds (distance) P-C4' energy: -123.124 flat angles C4'-P-C4' energy: -121.772 flat angles P-C4'-P energy: -56.016 tors. eta vs tors. theta energy: -128.998 Dist. restrs. and SS energy: 21.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -1714.473877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.473877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.190572 (E_RNA) where: Base-Base interactions energy: -1224.424 where: short stacking energy: -499.571 Base-Backbone interact. energy: 1.904 local terms energy: -504.670923 where: bonds (distance) C4'-P energy: -114.512 bonds (distance) P-C4' energy: -92.820 flat angles C4'-P-C4' energy: -121.303 flat angles P-C4'-P energy: -69.167 tors. eta vs tors. theta energy: -106.870 Dist. restrs. and SS energy: 12.717 (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: 7 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -1627.686836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.686836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.730110 (E_RNA) where: Base-Base interactions energy: -1149.124 where: short stacking energy: -485.011 Base-Backbone interact. energy: -2.088 local terms energy: -491.518113 where: bonds (distance) C4'-P energy: -106.456 bonds (distance) P-C4' energy: -108.804 flat angles C4'-P-C4' energy: -101.267 flat angles P-C4'-P energy: -63.089 tors. eta vs tors. theta energy: -111.902 Dist. restrs. and SS energy: 15.043 (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: 1 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -1575.631020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.631020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.089707 (E_RNA) where: Base-Base interactions energy: -1095.421 where: short stacking energy: -492.095 Base-Backbone interact. energy: -0.946 local terms energy: -515.723004 where: bonds (distance) C4'-P energy: -101.647 bonds (distance) P-C4' energy: -101.867 flat angles C4'-P-C4' energy: -117.402 flat angles P-C4'-P energy: -66.190 tors. eta vs tors. theta energy: -128.617 Dist. restrs. and SS energy: 36.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -1489.697765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.697765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.731600 (E_RNA) where: Base-Base interactions energy: -1038.297 where: short stacking energy: -416.707 Base-Backbone interact. energy: -1.059 local terms energy: -464.375592 where: bonds (distance) C4'-P energy: -95.237 bonds (distance) P-C4' energy: -110.305 flat angles C4'-P-C4' energy: -107.243 flat angles P-C4'-P energy: -56.773 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: 14.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -1320.737778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.737778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.329341 (E_RNA) where: Base-Base interactions energy: -927.539 where: short stacking energy: -392.837 Base-Backbone interact. energy: 7.154 local terms energy: -415.944141 where: bonds (distance) C4'-P energy: -98.914 bonds (distance) P-C4' energy: -103.451 flat angles C4'-P-C4' energy: -100.282 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 15.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -1176.596319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.596319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.719616 (E_RNA) where: Base-Base interactions energy: -839.375 where: short stacking energy: -352.773 Base-Backbone interact. energy: -2.170 local terms energy: -365.174067 where: bonds (distance) C4'-P energy: -84.551 bonds (distance) P-C4' energy: -97.177 flat angles C4'-P-C4' energy: -88.167 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 30.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1126.177251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.177251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.423043 (E_RNA) where: Base-Base interactions energy: -823.634 where: short stacking energy: -352.742 Base-Backbone interact. energy: -2.828 local terms energy: -345.961153 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -90.948 flat angles C4'-P-C4' energy: -89.311 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 46.246 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1785.762023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.762023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.770598 (E_RNA) where: Base-Base interactions energy: -1281.508 where: short stacking energy: -566.246 Base-Backbone interact. energy: -0.014 local terms energy: -522.248980 where: bonds (distance) C4'-P energy: -104.398 bonds (distance) P-C4' energy: -108.805 flat angles C4'-P-C4' energy: -116.426 flat angles P-C4'-P energy: -59.574 tors. eta vs tors. theta energy: -133.046 Dist. restrs. and SS energy: 18.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -1717.270423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.270423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.226336 (E_RNA) where: Base-Base interactions energy: -1236.428 where: short stacking energy: -506.418 Base-Backbone interact. energy: 1.083 local terms energy: -495.881026 where: bonds (distance) C4'-P energy: -94.018 bonds (distance) P-C4' energy: -99.644 flat angles C4'-P-C4' energy: -109.962 flat angles P-C4'-P energy: -81.781 tors. eta vs tors. theta energy: -110.476 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -1647.929213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.917182 (E_RNA) where: Base-Base interactions energy: -1175.484 where: short stacking energy: -495.835 Base-Backbone interact. energy: 7.911 local terms energy: -496.344698 where: bonds (distance) C4'-P energy: -112.857 bonds (distance) P-C4' energy: -105.055 flat angles C4'-P-C4' energy: -103.499 flat angles P-C4'-P energy: -59.455 tors. eta vs tors. theta energy: -115.479 Dist. restrs. and SS energy: 15.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -1558.156744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.156744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.265754 (E_RNA) where: Base-Base interactions energy: -1098.426 where: short stacking energy: -489.492 Base-Backbone interact. energy: -2.560 local terms energy: -493.279616 where: bonds (distance) C4'-P energy: -95.177 bonds (distance) P-C4' energy: -112.282 flat angles C4'-P-C4' energy: -102.945 flat angles P-C4'-P energy: -61.279 tors. eta vs tors. theta energy: -121.597 Dist. restrs. and SS energy: 36.109 (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: 8 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -1506.959979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.959979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.941856 (E_RNA) where: Base-Base interactions energy: -1077.079 where: short stacking energy: -439.590 Base-Backbone interact. energy: 1.455 local terms energy: -445.317754 where: bonds (distance) C4'-P energy: -65.979 bonds (distance) P-C4' energy: -106.461 flat angles C4'-P-C4' energy: -108.266 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -110.748 Dist. restrs. and SS energy: 13.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -1345.839708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.839708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.145762 (E_RNA) where: Base-Base interactions energy: -950.380 where: short stacking energy: -404.175 Base-Backbone interact. energy: -1.090 local terms energy: -421.675977 where: bonds (distance) C4'-P energy: -79.396 bonds (distance) P-C4' energy: -98.630 flat angles C4'-P-C4' energy: -102.728 flat angles P-C4'-P energy: -63.490 tors. eta vs tors. theta energy: -77.431 Dist. restrs. and SS energy: 27.306 (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: 2 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -1172.635548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.635548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.184787 (E_RNA) where: Base-Base interactions energy: -829.092 where: short stacking energy: -358.238 Base-Backbone interact. energy: 1.196 local terms energy: -378.288857 where: bonds (distance) C4'-P energy: -71.700 bonds (distance) P-C4' energy: -80.576 flat angles C4'-P-C4' energy: -103.629 flat angles P-C4'-P energy: -49.950 tors. eta vs tors. theta energy: -72.434 Dist. restrs. and SS energy: 33.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1100.572213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.572213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.775763 (E_RNA) where: Base-Base interactions energy: -769.888 where: short stacking energy: -345.713 Base-Backbone interact. energy: -1.098 local terms energy: -358.789909 where: bonds (distance) C4'-P energy: -78.184 bonds (distance) P-C4' energy: -96.165 flat angles C4'-P-C4' energy: -78.021 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 29.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1801.538038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.538038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.226466 (E_RNA) where: Base-Base interactions energy: -1277.495 where: short stacking energy: -541.591 Base-Backbone interact. energy: -3.154 local terms energy: -536.577936 where: bonds (distance) C4'-P energy: -104.954 bonds (distance) P-C4' energy: -122.276 flat angles C4'-P-C4' energy: -120.226 flat angles P-C4'-P energy: -65.268 tors. eta vs tors. theta energy: -123.854 Dist. restrs. and SS energy: 15.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -1726.018125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.018125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.793538 (E_RNA) where: Base-Base interactions energy: -1225.252 where: short stacking energy: -503.924 Base-Backbone interact. energy: -4.878 local terms energy: -513.663988 where: bonds (distance) C4'-P energy: -108.440 bonds (distance) P-C4' energy: -106.745 flat angles C4'-P-C4' energy: -114.430 flat angles P-C4'-P energy: -70.130 tors. eta vs tors. theta energy: -113.918 Dist. restrs. and SS energy: 17.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -1632.084868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.084868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.966922 (E_RNA) where: Base-Base interactions energy: -1138.033 where: short stacking energy: -481.917 Base-Backbone interact. energy: -0.742 local terms energy: -507.191321 where: bonds (distance) C4'-P energy: -106.677 bonds (distance) P-C4' energy: -107.773 flat angles C4'-P-C4' energy: -108.437 flat angles P-C4'-P energy: -68.404 tors. eta vs tors. theta energy: -115.900 Dist. restrs. and SS energy: 13.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -1562.954409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.954409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.930808 (E_RNA) where: Base-Base interactions energy: -1118.863 where: short stacking energy: -460.714 Base-Backbone interact. energy: -2.327 local terms energy: -456.740910 where: bonds (distance) C4'-P energy: -97.632 bonds (distance) P-C4' energy: -91.779 flat angles C4'-P-C4' energy: -105.169 flat angles P-C4'-P energy: -61.963 tors. eta vs tors. theta energy: -100.199 Dist. restrs. and SS energy: 14.976 (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: 1 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -1506.802179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.802179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.352934 (E_RNA) where: Base-Base interactions energy: -1081.960 where: short stacking energy: -464.548 Base-Backbone interact. energy: 1.776 local terms energy: -462.169495 where: bonds (distance) C4'-P energy: -87.727 bonds (distance) P-C4' energy: -93.292 flat angles C4'-P-C4' energy: -103.044 flat angles P-C4'-P energy: -68.774 tors. eta vs tors. theta energy: -109.332 Dist. restrs. and SS energy: 35.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -1355.756115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.756115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.291836 (E_RNA) where: Base-Base interactions energy: -980.780 where: short stacking energy: -408.292 Base-Backbone interact. energy: -1.067 local terms energy: -391.444514 where: bonds (distance) C4'-P energy: -71.363 bonds (distance) P-C4' energy: -89.650 flat angles C4'-P-C4' energy: -102.816 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 17.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -1162.960174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.960174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.938365 (E_RNA) where: Base-Base interactions energy: -810.128 where: short stacking energy: -368.836 Base-Backbone interact. energy: 1.404 local terms energy: -404.214249 where: bonds (distance) C4'-P energy: -87.066 bonds (distance) P-C4' energy: -101.685 flat angles C4'-P-C4' energy: -87.703 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -69.029 Dist. restrs. and SS energy: 49.978 (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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1082.996698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.996698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.824404 (E_RNA) where: Base-Base interactions energy: -764.420 where: short stacking energy: -327.213 Base-Backbone interact. energy: 0.523 local terms energy: -352.927397 where: bonds (distance) C4'-P energy: -88.120 bonds (distance) P-C4' energy: -93.890 flat angles C4'-P-C4' energy: -70.277 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 33.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1800.617230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.617230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.343468 (E_RNA) where: Base-Base interactions energy: -1283.247 where: short stacking energy: -583.460 Base-Backbone interact. energy: -4.234 local terms energy: -536.862295 where: bonds (distance) C4'-P energy: -95.001 bonds (distance) P-C4' energy: -110.656 flat angles C4'-P-C4' energy: -127.866 flat angles P-C4'-P energy: -72.187 tors. eta vs tors. theta energy: -131.153 Dist. restrs. and SS energy: 23.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -1735.462858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.462858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.477363 (E_RNA) where: Base-Base interactions energy: -1234.133 where: short stacking energy: -500.831 Base-Backbone interact. energy: -3.336 local terms energy: -517.007723 where: bonds (distance) C4'-P energy: -102.736 bonds (distance) P-C4' energy: -92.190 flat angles C4'-P-C4' energy: -120.905 flat angles P-C4'-P energy: -83.756 tors. eta vs tors. theta energy: -117.420 Dist. restrs. and SS energy: 19.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -1616.777216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.777216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.429294 (E_RNA) where: Base-Base interactions energy: -1131.900 where: short stacking energy: -461.561 Base-Backbone interact. energy: 1.888 local terms energy: -498.417388 where: bonds (distance) C4'-P energy: -100.490 bonds (distance) P-C4' energy: -107.941 flat angles C4'-P-C4' energy: -104.488 flat angles P-C4'-P energy: -72.333 tors. eta vs tors. theta energy: -113.165 Dist. restrs. and SS energy: 11.652 (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: 8 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -1533.222972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.222972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.289662 (E_RNA) where: Base-Base interactions energy: -1067.381 where: short stacking energy: -442.536 Base-Backbone interact. energy: -2.319 local terms energy: -487.589985 where: bonds (distance) C4'-P energy: -98.575 bonds (distance) P-C4' energy: -110.434 flat angles C4'-P-C4' energy: -115.681 flat angles P-C4'-P energy: -54.719 tors. eta vs tors. theta energy: -108.181 Dist. restrs. and SS energy: 24.067 (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: 1 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -1515.267821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.267821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.423756 (E_RNA) where: Base-Base interactions energy: -1107.718 where: short stacking energy: -468.932 Base-Backbone interact. energy: 0.079 local terms energy: -447.785249 where: bonds (distance) C4'-P energy: -88.649 bonds (distance) P-C4' energy: -75.120 flat angles C4'-P-C4' energy: -95.511 flat angles P-C4'-P energy: -68.621 tors. eta vs tors. theta energy: -119.885 Dist. restrs. and SS energy: 40.156 (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: 3 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -1344.104855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.104855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.133567 (E_RNA) where: Base-Base interactions energy: -933.185 where: short stacking energy: -405.344 Base-Backbone interact. energy: 0.468 local terms energy: -423.416916 where: bonds (distance) C4'-P energy: -90.943 bonds (distance) P-C4' energy: -93.660 flat angles C4'-P-C4' energy: -95.999 flat angles P-C4'-P energy: -67.411 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: 12.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -1184.974829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.974829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.662094 (E_RNA) where: Base-Base interactions energy: -864.687 where: short stacking energy: -364.049 Base-Backbone interact. energy: 0.085 local terms energy: -356.060420 where: bonds (distance) C4'-P energy: -71.717 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -92.020 flat angles P-C4'-P energy: -54.473 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: 35.687 (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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1083.649165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.649165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.034585 (E_RNA) where: Base-Base interactions energy: -732.933 where: short stacking energy: -318.851 Base-Backbone interact. energy: 1.052 local terms energy: -381.153989 where: bonds (distance) C4'-P energy: -93.320 bonds (distance) P-C4' energy: -95.568 flat angles C4'-P-C4' energy: -93.435 flat angles P-C4'-P energy: -50.423 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 29.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1766.803182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.803182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.441326 (E_RNA) where: Base-Base interactions energy: -1262.241 where: short stacking energy: -550.645 Base-Backbone interact. energy: 0.645 local terms energy: -528.845374 where: bonds (distance) C4'-P energy: -103.134 bonds (distance) P-C4' energy: -118.344 flat angles C4'-P-C4' energy: -110.986 flat angles P-C4'-P energy: -59.680 tors. eta vs tors. theta energy: -136.701 Dist. restrs. and SS energy: 23.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -1723.226984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.226984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.669127 (E_RNA) where: Base-Base interactions energy: -1223.043 where: short stacking energy: -505.585 Base-Backbone interact. energy: -0.330 local terms energy: -516.296725 where: bonds (distance) C4'-P energy: -96.239 bonds (distance) P-C4' energy: -102.678 flat angles C4'-P-C4' energy: -122.531 flat angles P-C4'-P energy: -77.246 tors. eta vs tors. theta energy: -117.603 Dist. restrs. and SS energy: 16.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -1640.488056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.488056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.238591 (E_RNA) where: Base-Base interactions energy: -1156.257 where: short stacking energy: -479.324 Base-Backbone interact. energy: -0.031 local terms energy: -497.950388 where: bonds (distance) C4'-P energy: -106.376 bonds (distance) P-C4' energy: -103.652 flat angles C4'-P-C4' energy: -107.130 flat angles P-C4'-P energy: -62.820 tors. eta vs tors. theta energy: -117.972 Dist. restrs. and SS energy: 13.751 (S_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: 67 Temperature: 1.092857 Total energy: -1577.071304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.071304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.146898 (E_RNA) where: Base-Base interactions energy: -1127.873 where: short stacking energy: -460.063 Base-Backbone interact. energy: 1.471 local terms energy: -486.744737 where: bonds (distance) C4'-P energy: -100.926 bonds (distance) P-C4' energy: -115.171 flat angles C4'-P-C4' energy: -100.975 flat angles P-C4'-P energy: -53.527 tors. eta vs tors. theta energy: -116.146 Dist. restrs. and SS energy: 36.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -1500.570967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.570967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.834753 (E_RNA) where: Base-Base interactions energy: -1076.082 where: short stacking energy: -461.266 Base-Backbone interact. energy: -1.337 local terms energy: -447.416152 where: bonds (distance) C4'-P energy: -87.197 bonds (distance) P-C4' energy: -97.776 flat angles C4'-P-C4' energy: -98.351 flat angles P-C4'-P energy: -59.666 tors. eta vs tors. theta energy: -104.426 Dist. restrs. and SS energy: 24.264 (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: 3 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -1366.111437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.111437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.029750 (E_RNA) where: Base-Base interactions energy: -975.723 where: short stacking energy: -400.563 Base-Backbone interact. energy: -0.348 local terms energy: -405.959165 where: bonds (distance) C4'-P energy: -77.699 bonds (distance) P-C4' energy: -94.292 flat angles C4'-P-C4' energy: -103.564 flat angles P-C4'-P energy: -53.775 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: 15.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -1201.340237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.340237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.225255 (E_RNA) where: Base-Base interactions energy: -845.597 where: short stacking energy: -355.501 Base-Backbone interact. energy: -2.192 local terms energy: -378.436448 where: bonds (distance) C4'-P energy: -78.077 bonds (distance) P-C4' energy: -76.756 flat angles C4'-P-C4' energy: -86.136 flat angles P-C4'-P energy: -68.211 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 24.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1063.626040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.626040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.366848 (E_RNA) where: Base-Base interactions energy: -755.772 where: short stacking energy: -320.807 Base-Backbone interact. energy: -2.858 local terms energy: -335.736360 where: bonds (distance) C4'-P energy: -73.223 bonds (distance) P-C4' energy: -92.839 flat angles C4'-P-C4' energy: -84.042 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 30.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1796.677642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.677642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.888272 (E_RNA) where: Base-Base interactions energy: -1279.735 where: short stacking energy: -570.797 Base-Backbone interact. energy: -2.488 local terms energy: -536.665804 where: bonds (distance) C4'-P energy: -105.846 bonds (distance) P-C4' energy: -101.102 flat angles C4'-P-C4' energy: -121.295 flat angles P-C4'-P energy: -69.787 tors. eta vs tors. theta energy: -138.636 Dist. restrs. and SS energy: 22.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -1740.944866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.944866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.365207 (E_RNA) where: Base-Base interactions energy: -1240.497 where: short stacking energy: -510.086 Base-Backbone interact. energy: -0.288 local terms energy: -514.580165 where: bonds (distance) C4'-P energy: -106.461 bonds (distance) P-C4' energy: -103.598 flat angles C4'-P-C4' energy: -117.461 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -118.319 Dist. restrs. and SS energy: 14.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -1640.495592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.495592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.655529 (E_RNA) where: Base-Base interactions energy: -1160.938 where: short stacking energy: -457.375 Base-Backbone interact. energy: -0.756 local terms energy: -500.961714 where: bonds (distance) C4'-P energy: -85.818 bonds (distance) P-C4' energy: -111.775 flat angles C4'-P-C4' energy: -116.074 flat angles P-C4'-P energy: -81.802 tors. eta vs tors. theta energy: -105.492 Dist. restrs. and SS energy: 22.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -1556.581848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.581848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.662045 (E_RNA) where: Base-Base interactions energy: -1089.374 where: short stacking energy: -442.569 Base-Backbone interact. energy: -0.273 local terms energy: -500.015245 where: bonds (distance) C4'-P energy: -110.198 bonds (distance) P-C4' energy: -110.764 flat angles C4'-P-C4' energy: -113.268 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -105.968 Dist. restrs. and SS energy: 33.080 (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: 8 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -1487.378154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.378154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.215673 (E_RNA) where: Base-Base interactions energy: -1060.450 where: short stacking energy: -430.413 Base-Backbone interact. energy: -2.292 local terms energy: -446.473787 where: bonds (distance) C4'-P energy: -95.655 bonds (distance) P-C4' energy: -95.088 flat angles C4'-P-C4' energy: -81.383 flat angles P-C4'-P energy: -69.167 tors. eta vs tors. theta energy: -105.181 Dist. restrs. and SS energy: 21.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -1371.984517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.130626 (E_RNA) where: Base-Base interactions energy: -936.912 where: short stacking energy: -373.588 Base-Backbone interact. energy: -1.899 local terms energy: -453.319935 where: bonds (distance) C4'-P energy: -90.348 bonds (distance) P-C4' energy: -80.222 flat angles C4'-P-C4' energy: -115.387 flat angles P-C4'-P energy: -72.822 tors. eta vs tors. theta energy: -94.541 Dist. restrs. and SS energy: 20.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -1191.200596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.200596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.488614 (E_RNA) where: Base-Base interactions energy: -836.716 where: short stacking energy: -355.824 Base-Backbone interact. energy: -1.846 local terms energy: -381.926494 where: bonds (distance) C4'-P energy: -98.496 bonds (distance) P-C4' energy: -101.992 flat angles C4'-P-C4' energy: -83.731 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 29.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1085.623669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.623669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.802700 (E_RNA) where: Base-Base interactions energy: -757.725 where: short stacking energy: -298.983 Base-Backbone interact. energy: 0.053 local terms energy: -370.130595 where: bonds (distance) C4'-P energy: -66.149 bonds (distance) P-C4' energy: -93.675 flat angles C4'-P-C4' energy: -92.000 flat angles P-C4'-P energy: -64.179 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 42.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1776.283971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.283971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.784019 (E_RNA) where: Base-Base interactions energy: -1245.656 where: short stacking energy: -546.423 Base-Backbone interact. energy: -2.311 local terms energy: -547.817032 where: bonds (distance) C4'-P energy: -110.877 bonds (distance) P-C4' energy: -116.475 flat angles C4'-P-C4' energy: -121.004 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -132.571 Dist. restrs. and SS energy: 19.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -1727.957647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.957647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.488724 (E_RNA) where: Base-Base interactions energy: -1202.733 where: short stacking energy: -499.126 Base-Backbone interact. energy: -0.755 local terms energy: -538.001025 where: bonds (distance) C4'-P energy: -99.395 bonds (distance) P-C4' energy: -118.392 flat angles C4'-P-C4' energy: -122.645 flat angles P-C4'-P energy: -77.335 tors. eta vs tors. theta energy: -120.233 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -1667.224225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.224225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.900006 (E_RNA) where: Base-Base interactions energy: -1179.702 where: short stacking energy: -494.418 Base-Backbone interact. energy: 1.466 local terms energy: -504.664336 where: bonds (distance) C4'-P energy: -99.002 bonds (distance) P-C4' energy: -96.585 flat angles C4'-P-C4' energy: -119.541 flat angles P-C4'-P energy: -68.106 tors. eta vs tors. theta energy: -121.429 Dist. restrs. and SS energy: 15.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -1546.245219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.245219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.446832 (E_RNA) where: Base-Base interactions energy: -1077.771 where: short stacking energy: -448.523 Base-Backbone interact. energy: 0.462 local terms energy: -485.138078 where: bonds (distance) C4'-P energy: -105.594 bonds (distance) P-C4' energy: -100.347 flat angles C4'-P-C4' energy: -101.100 flat angles P-C4'-P energy: -68.571 tors. eta vs tors. theta energy: -109.527 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: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -1475.761460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.761460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.050916 (E_RNA) where: Base-Base interactions energy: -1060.225 where: short stacking energy: -433.645 Base-Backbone interact. energy: 0.944 local terms energy: -451.770040 where: bonds (distance) C4'-P energy: -73.956 bonds (distance) P-C4' energy: -106.078 flat angles C4'-P-C4' energy: -99.951 flat angles P-C4'-P energy: -61.710 tors. eta vs tors. theta energy: -110.075 Dist. restrs. and SS energy: 35.289 (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: 3 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -1330.844457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.844457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.942649 (E_RNA) where: Base-Base interactions energy: -929.920 where: short stacking energy: -397.311 Base-Backbone interact. energy: -0.729 local terms energy: -420.293282 where: bonds (distance) C4'-P energy: -83.773 bonds (distance) P-C4' energy: -100.802 flat angles C4'-P-C4' energy: -94.999 flat angles P-C4'-P energy: -63.599 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 20.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -1161.964690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.964690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.482838 (E_RNA) where: Base-Base interactions energy: -807.299 where: short stacking energy: -349.325 Base-Backbone interact. energy: -2.018 local terms energy: -393.166713 where: bonds (distance) C4'-P energy: -85.422 bonds (distance) P-C4' energy: -89.340 flat angles C4'-P-C4' energy: -93.697 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -73.807 Dist. restrs. and SS energy: 40.518 (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: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1135.161056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.161056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.112278 (E_RNA) where: Base-Base interactions energy: -828.120 where: short stacking energy: -338.253 Base-Backbone interact. energy: -1.815 local terms energy: -336.176973 where: bonds (distance) C4'-P energy: -67.668 bonds (distance) P-C4' energy: -83.387 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -52.726 tors. eta vs tors. theta energy: -61.954 Dist. restrs. and SS energy: 30.951 (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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1808.408880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.408880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.834414 (E_RNA) where: Base-Base interactions energy: -1287.309 where: short stacking energy: -555.529 Base-Backbone interact. energy: -3.008 local terms energy: -533.517616 where: bonds (distance) C4'-P energy: -107.145 bonds (distance) P-C4' energy: -105.536 flat angles C4'-P-C4' energy: -125.264 flat angles P-C4'-P energy: -63.458 tors. eta vs tors. theta energy: -132.115 Dist. restrs. and SS energy: 15.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -1706.260341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.260341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.983896 (E_RNA) where: Base-Base interactions energy: -1207.191 where: short stacking energy: -508.000 Base-Backbone interact. energy: -3.310 local terms energy: -506.483355 where: bonds (distance) C4'-P energy: -97.963 bonds (distance) P-C4' energy: -105.815 flat angles C4'-P-C4' energy: -119.414 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -115.986 Dist. restrs. and SS energy: 10.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -1663.771516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.771516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.555719 (E_RNA) where: Base-Base interactions energy: -1173.734 where: short stacking energy: -505.619 Base-Backbone interact. energy: 1.441 local terms energy: -507.262592 where: bonds (distance) C4'-P energy: -99.336 bonds (distance) P-C4' energy: -101.262 flat angles C4'-P-C4' energy: -109.545 flat angles P-C4'-P energy: -72.998 tors. eta vs tors. theta energy: -124.122 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -1540.634145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.634145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.501233 (E_RNA) where: Base-Base interactions energy: -1097.991 where: short stacking energy: -457.165 Base-Backbone interact. energy: -0.323 local terms energy: -458.187214 where: bonds (distance) C4'-P energy: -88.850 bonds (distance) P-C4' energy: -90.750 flat angles C4'-P-C4' energy: -106.402 flat angles P-C4'-P energy: -55.214 tors. eta vs tors. theta energy: -116.972 Dist. restrs. and SS energy: 15.867 (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: 1 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -1492.109100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.109100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.497714 (E_RNA) where: Base-Base interactions energy: -1041.965 where: short stacking energy: -446.030 Base-Backbone interact. energy: 1.245 local terms energy: -487.777425 where: bonds (distance) C4'-P energy: -98.517 bonds (distance) P-C4' energy: -111.811 flat angles C4'-P-C4' energy: -103.382 flat angles P-C4'-P energy: -62.401 tors. eta vs tors. theta energy: -111.666 Dist. restrs. and SS energy: 36.389 (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: 3 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -1344.177672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.177672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.352830 (E_RNA) where: Base-Base interactions energy: -939.196 where: short stacking energy: -407.278 Base-Backbone interact. energy: 0.608 local terms energy: -433.764628 where: bonds (distance) C4'-P energy: -87.199 bonds (distance) P-C4' energy: -97.727 flat angles C4'-P-C4' energy: -97.651 flat angles P-C4'-P energy: -63.530 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: 28.175 (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: 2 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -1161.956969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.956969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.361219 (E_RNA) where: Base-Base interactions energy: -805.160 where: short stacking energy: -347.887 Base-Backbone interact. energy: 1.561 local terms energy: -394.762301 where: bonds (distance) C4'-P energy: -93.501 bonds (distance) P-C4' energy: -88.005 flat angles C4'-P-C4' energy: -98.688 flat angles P-C4'-P energy: -54.584 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 36.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1141.618342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.618342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.745918 (E_RNA) where: Base-Base interactions energy: -817.969 where: short stacking energy: -331.491 Base-Backbone interact. energy: -1.311 local terms energy: -343.466034 where: bonds (distance) C4'-P energy: -77.250 bonds (distance) P-C4' energy: -96.154 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 21.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1791.017809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.017809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.278626 (E_RNA) where: Base-Base interactions energy: -1265.901 where: short stacking energy: -572.672 Base-Backbone interact. energy: -0.297 local terms energy: -540.081173 where: bonds (distance) C4'-P energy: -108.768 bonds (distance) P-C4' energy: -123.028 flat angles C4'-P-C4' energy: -116.225 flat angles P-C4'-P energy: -61.487 tors. eta vs tors. theta energy: -130.573 Dist. restrs. and SS energy: 15.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -1698.887203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.887203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.393879 (E_RNA) where: Base-Base interactions energy: -1184.092 where: short stacking energy: -501.579 Base-Backbone interact. energy: -3.588 local terms energy: -519.714239 where: bonds (distance) C4'-P energy: -101.632 bonds (distance) P-C4' energy: -102.930 flat angles C4'-P-C4' energy: -122.737 flat angles P-C4'-P energy: -76.079 tors. eta vs tors. theta energy: -116.337 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: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -1714.171273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.171273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.073899 (E_RNA) where: Base-Base interactions energy: -1207.486 where: short stacking energy: -498.575 Base-Backbone interact. energy: 1.103 local terms energy: -526.690900 where: bonds (distance) C4'-P energy: -105.970 bonds (distance) P-C4' energy: -108.261 flat angles C4'-P-C4' energy: -110.032 flat angles P-C4'-P energy: -79.120 tors. eta vs tors. theta energy: -123.308 Dist. restrs. and SS energy: 18.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -1542.326692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.326692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.352712 (E_RNA) where: Base-Base interactions energy: -1080.610 where: short stacking energy: -471.426 Base-Backbone interact. energy: -2.590 local terms energy: -478.152950 where: bonds (distance) C4'-P energy: -91.517 bonds (distance) P-C4' energy: -109.782 flat angles C4'-P-C4' energy: -95.472 flat angles P-C4'-P energy: -72.225 tors. eta vs tors. theta energy: -109.158 Dist. restrs. and SS energy: 19.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -1489.187001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.187001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.709306 (E_RNA) where: Base-Base interactions energy: -1051.153 where: short stacking energy: -454.093 Base-Backbone interact. energy: -2.397 local terms energy: -469.158975 where: bonds (distance) C4'-P energy: -93.175 bonds (distance) P-C4' energy: -99.763 flat angles C4'-P-C4' energy: -115.296 flat angles P-C4'-P energy: -56.472 tors. eta vs tors. theta energy: -104.454 Dist. restrs. and SS energy: 33.522 (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: 3 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -1364.445566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.445566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.686752 (E_RNA) where: Base-Base interactions energy: -940.620 where: short stacking energy: -383.674 Base-Backbone interact. energy: -1.973 local terms energy: -440.094198 where: bonds (distance) C4'-P energy: -93.739 bonds (distance) P-C4' energy: -110.990 flat angles C4'-P-C4' energy: -98.216 flat angles P-C4'-P energy: -51.567 tors. eta vs tors. theta energy: -85.582 Dist. restrs. and SS energy: 18.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -1090.719994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.719994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.551714 (E_RNA) where: Base-Base interactions energy: -763.761 where: short stacking energy: -326.704 Base-Backbone interact. energy: -2.710 local terms energy: -354.080192 where: bonds (distance) C4'-P energy: -98.832 bonds (distance) P-C4' energy: -77.207 flat angles C4'-P-C4' energy: -90.833 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 29.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1126.831370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.831370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.978809 (E_RNA) where: Base-Base interactions energy: -791.345 where: short stacking energy: -326.892 Base-Backbone interact. energy: -1.780 local terms energy: -361.854467 where: bonds (distance) C4'-P energy: -98.255 bonds (distance) P-C4' energy: -69.961 flat angles C4'-P-C4' energy: -83.909 flat angles P-C4'-P energy: -47.944 tors. eta vs tors. theta energy: -61.786 Dist. restrs. and SS energy: 28.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1782.286592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.286592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.098430 (E_RNA) where: Base-Base interactions energy: -1235.607 where: short stacking energy: -561.610 Base-Backbone interact. energy: -3.866 local terms energy: -560.625345 where: bonds (distance) C4'-P energy: -118.047 bonds (distance) P-C4' energy: -116.193 flat angles C4'-P-C4' energy: -120.790 flat angles P-C4'-P energy: -70.487 tors. eta vs tors. theta energy: -135.108 Dist. restrs. and SS energy: 17.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -1725.028729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.028729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.974400 (E_RNA) where: Base-Base interactions energy: -1212.415 where: short stacking energy: -512.967 Base-Backbone interact. energy: -1.538 local terms energy: -528.021364 where: bonds (distance) C4'-P energy: -107.050 bonds (distance) P-C4' energy: -97.452 flat angles C4'-P-C4' energy: -116.368 flat angles P-C4'-P energy: -87.859 tors. eta vs tors. theta energy: -119.292 Dist. restrs. and SS energy: 16.946 (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: 7 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -1691.036424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.036424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.581732 (E_RNA) where: Base-Base interactions energy: -1202.199 where: short stacking energy: -506.431 Base-Backbone interact. energy: 0.963 local terms energy: -501.345804 where: bonds (distance) C4'-P energy: -102.813 bonds (distance) P-C4' energy: -94.256 flat angles C4'-P-C4' energy: -112.498 flat angles P-C4'-P energy: -65.152 tors. eta vs tors. theta energy: -126.628 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -1545.689888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.689888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.715909 (E_RNA) where: Base-Base interactions energy: -1083.219 where: short stacking energy: -472.636 Base-Backbone interact. energy: -2.588 local terms energy: -478.908314 where: bonds (distance) C4'-P energy: -91.625 bonds (distance) P-C4' energy: -108.785 flat angles C4'-P-C4' energy: -97.570 flat angles P-C4'-P energy: -72.075 tors. eta vs tors. theta energy: -108.854 Dist. restrs. and SS energy: 19.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -1509.398787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.398787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.068176 (E_RNA) where: Base-Base interactions energy: -1077.713 where: short stacking energy: -480.429 Base-Backbone interact. energy: -1.840 local terms energy: -466.515061 where: bonds (distance) C4'-P energy: -107.160 bonds (distance) P-C4' energy: -78.403 flat angles C4'-P-C4' energy: -106.546 flat angles P-C4'-P energy: -62.250 tors. eta vs tors. theta energy: -112.156 Dist. restrs. and SS energy: 36.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -1379.141444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.141444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.880194 (E_RNA) where: Base-Base interactions energy: -969.131 where: short stacking energy: -389.905 Base-Backbone interact. energy: -2.926 local terms energy: -419.822981 where: bonds (distance) C4'-P energy: -94.167 bonds (distance) P-C4' energy: -96.894 flat angles C4'-P-C4' energy: -93.212 flat angles P-C4'-P energy: -53.835 tors. eta vs tors. theta energy: -81.716 Dist. restrs. and SS energy: 12.739 (S_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: 72 Temperature: 1.285714 Total energy: -1225.026410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.026410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.031059 (E_RNA) where: Base-Base interactions energy: -872.955 where: short stacking energy: -373.324 Base-Backbone interact. energy: 0.335 local terms energy: -390.410617 where: bonds (distance) C4'-P energy: -90.116 bonds (distance) P-C4' energy: -77.953 flat angles C4'-P-C4' energy: -98.727 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -79.220 Dist. restrs. and SS energy: 38.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1109.744782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.744782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.051483 (E_RNA) where: Base-Base interactions energy: -808.862 where: short stacking energy: -358.281 Base-Backbone interact. energy: 5.142 local terms energy: -341.331190 where: bonds (distance) C4'-P energy: -88.520 bonds (distance) P-C4' energy: -83.792 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -64.178 Dist. restrs. and SS energy: 35.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1760.056713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.056713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.589321 (E_RNA) where: Base-Base interactions energy: -1248.316 where: short stacking energy: -551.079 Base-Backbone interact. energy: -2.734 local terms energy: -522.539293 where: bonds (distance) C4'-P energy: -105.594 bonds (distance) P-C4' energy: -106.942 flat angles C4'-P-C4' energy: -111.834 flat angles P-C4'-P energy: -72.268 tors. eta vs tors. theta energy: -125.901 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -1704.771623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.771623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.284961 (E_RNA) where: Base-Base interactions energy: -1195.269 where: short stacking energy: -506.737 Base-Backbone interact. energy: -3.098 local terms energy: -518.918120 where: bonds (distance) C4'-P energy: -110.408 bonds (distance) P-C4' energy: -110.434 flat angles C4'-P-C4' energy: -112.286 flat angles P-C4'-P energy: -64.602 tors. eta vs tors. theta energy: -121.188 Dist. restrs. and SS energy: 12.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -1669.567705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.567705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.704718 (E_RNA) where: Base-Base interactions energy: -1182.408 where: short stacking energy: -490.861 Base-Backbone interact. energy: 5.023 local terms energy: -504.319937 where: bonds (distance) C4'-P energy: -98.472 bonds (distance) P-C4' energy: -107.717 flat angles C4'-P-C4' energy: -110.822 flat angles P-C4'-P energy: -77.105 tors. eta vs tors. theta energy: -110.204 Dist. restrs. and SS energy: 12.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -1549.250649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.250649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.701761 (E_RNA) where: Base-Base interactions energy: -1087.794 where: short stacking energy: -473.774 Base-Backbone interact. energy: 1.133 local terms energy: -479.041286 where: bonds (distance) C4'-P energy: -90.011 bonds (distance) P-C4' energy: -102.725 flat angles C4'-P-C4' energy: -105.414 flat angles P-C4'-P energy: -67.100 tors. eta vs tors. theta energy: -113.791 Dist. restrs. and SS energy: 16.451 (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: 1 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -1470.369394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.369394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.791667 (E_RNA) where: Base-Base interactions energy: -1048.258 where: short stacking energy: -450.459 Base-Backbone interact. energy: 1.902 local terms energy: -455.435299 where: bonds (distance) C4'-P energy: -93.641 bonds (distance) P-C4' energy: -106.948 flat angles C4'-P-C4' energy: -87.286 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -101.917 Dist. restrs. and SS energy: 31.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -1364.899364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.899364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.999105 (E_RNA) where: Base-Base interactions energy: -944.581 where: short stacking energy: -390.075 Base-Backbone interact. energy: -1.359 local terms energy: -431.059093 where: bonds (distance) C4'-P energy: -91.707 bonds (distance) P-C4' energy: -93.372 flat angles C4'-P-C4' energy: -106.000 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -83.746 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: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -1241.559455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.559455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.419167 (E_RNA) where: Base-Base interactions energy: -875.645 where: short stacking energy: -366.794 Base-Backbone interact. energy: -0.809 local terms energy: -386.965805 where: bonds (distance) C4'-P energy: -99.363 bonds (distance) P-C4' energy: -76.430 flat angles C4'-P-C4' energy: -72.097 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: 21.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1096.857693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.857693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.797424 (E_RNA) where: Base-Base interactions energy: -726.108 where: short stacking energy: -317.213 Base-Backbone interact. energy: -2.030 local terms energy: -401.659404 where: bonds (distance) C4'-P energy: -106.768 bonds (distance) P-C4' energy: -89.891 flat angles C4'-P-C4' energy: -90.010 flat angles P-C4'-P energy: -53.075 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 32.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1765.739227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.739227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.170378 (E_RNA) where: Base-Base interactions energy: -1226.386 where: short stacking energy: -553.728 Base-Backbone interact. energy: -2.414 local terms energy: -554.370439 where: bonds (distance) C4'-P energy: -111.333 bonds (distance) P-C4' energy: -108.140 flat angles C4'-P-C4' energy: -120.463 flat angles P-C4'-P energy: -82.324 tors. eta vs tors. theta energy: -132.112 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -1654.890971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.890971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.937921 (E_RNA) where: Base-Base interactions energy: -1189.850 where: short stacking energy: -532.637 Base-Backbone interact. energy: -0.262 local terms energy: -480.826284 where: bonds (distance) C4'-P energy: -97.259 bonds (distance) P-C4' energy: -97.550 flat angles C4'-P-C4' energy: -106.060 flat angles P-C4'-P energy: -66.488 tors. eta vs tors. theta energy: -113.469 Dist. restrs. and SS energy: 16.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -1661.372023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.372023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.842021 (E_RNA) where: Base-Base interactions energy: -1170.742 where: short stacking energy: -481.048 Base-Backbone interact. energy: 1.753 local terms energy: -503.852629 where: bonds (distance) C4'-P energy: -103.247 bonds (distance) P-C4' energy: -105.433 flat angles C4'-P-C4' energy: -115.726 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -118.917 Dist. restrs. and SS energy: 11.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -1552.404121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.404121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.079301 (E_RNA) where: Base-Base interactions energy: -1095.246 where: short stacking energy: -472.761 Base-Backbone interact. energy: -1.206 local terms energy: -469.626576 where: bonds (distance) C4'-P energy: -82.670 bonds (distance) P-C4' energy: -107.955 flat angles C4'-P-C4' energy: -103.716 flat angles P-C4'-P energy: -66.983 tors. eta vs tors. theta energy: -108.302 Dist. restrs. and SS energy: 13.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -1513.647349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.647349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.407913 (E_RNA) where: Base-Base interactions energy: -1072.524 where: short stacking energy: -466.031 Base-Backbone interact. energy: -0.305 local terms energy: -478.579147 where: bonds (distance) C4'-P energy: -97.695 bonds (distance) P-C4' energy: -93.943 flat angles C4'-P-C4' energy: -120.163 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -107.366 Dist. restrs. and SS energy: 37.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -1406.362011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.362011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.254418 (E_RNA) where: Base-Base interactions energy: -986.917 where: short stacking energy: -421.667 Base-Backbone interact. energy: -0.416 local terms energy: -437.921276 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -100.019 flat angles C4'-P-C4' energy: -89.370 flat angles P-C4'-P energy: -50.202 tors. eta vs tors. theta energy: -94.097 Dist. restrs. and SS energy: 18.892 (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: 5 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -1251.240047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.240047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.157200 (E_RNA) where: Base-Base interactions energy: -890.144 where: short stacking energy: -361.577 Base-Backbone interact. energy: -2.617 local terms energy: -379.395456 where: bonds (distance) C4'-P energy: -87.261 bonds (distance) P-C4' energy: -83.920 flat angles C4'-P-C4' energy: -89.757 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -75.913 Dist. restrs. and SS energy: 20.917 (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: 74 Temperature: 1.350000 Total energy: -1123.197814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.197814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.607317 (E_RNA) where: Base-Base interactions energy: -785.475 where: short stacking energy: -324.894 Base-Backbone interact. energy: -0.716 local terms energy: -357.416397 where: bonds (distance) C4'-P energy: -85.755 bonds (distance) P-C4' energy: -103.120 flat angles C4'-P-C4' energy: -75.578 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -56.947 Dist. restrs. and SS energy: 20.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1756.866324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.866324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.954950 (E_RNA) where: Base-Base interactions energy: -1240.080 where: short stacking energy: -558.948 Base-Backbone interact. energy: -1.787 local terms energy: -532.087852 where: bonds (distance) C4'-P energy: -95.368 bonds (distance) P-C4' energy: -123.012 flat angles C4'-P-C4' energy: -113.609 flat angles P-C4'-P energy: -68.066 tors. eta vs tors. theta energy: -132.034 Dist. restrs. and SS energy: 17.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -1696.035482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.035482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.091514 (E_RNA) where: Base-Base interactions energy: -1187.724 where: short stacking energy: -490.934 Base-Backbone interact. energy: 0.262 local terms energy: -522.629101 where: bonds (distance) C4'-P energy: -103.464 bonds (distance) P-C4' energy: -112.341 flat angles C4'-P-C4' energy: -125.061 flat angles P-C4'-P energy: -65.041 tors. eta vs tors. theta energy: -116.722 Dist. restrs. and SS energy: 14.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -1643.734207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.734207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.660087 (E_RNA) where: Base-Base interactions energy: -1159.290 where: short stacking energy: -485.463 Base-Backbone interact. energy: -5.136 local terms energy: -494.233748 where: bonds (distance) C4'-P energy: -107.563 bonds (distance) P-C4' energy: -111.788 flat angles C4'-P-C4' energy: -100.155 flat angles P-C4'-P energy: -62.181 tors. eta vs tors. theta energy: -112.547 Dist. restrs. and SS energy: 14.926 (S_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: 75 Temperature: 1.092857 Total energy: -1568.705740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.705740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.773960 (E_RNA) where: Base-Base interactions energy: -1108.328 where: short stacking energy: -472.555 Base-Backbone interact. energy: 0.814 local terms energy: -497.260798 where: bonds (distance) C4'-P energy: -105.805 bonds (distance) P-C4' energy: -71.974 flat angles C4'-P-C4' energy: -131.176 flat angles P-C4'-P energy: -73.287 tors. eta vs tors. theta energy: -115.019 Dist. restrs. and SS energy: 36.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -1546.765613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.765613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.933024 (E_RNA) where: Base-Base interactions energy: -1092.352 where: short stacking energy: -468.722 Base-Backbone interact. energy: 0.852 local terms energy: -473.433014 where: bonds (distance) C4'-P energy: -79.997 bonds (distance) P-C4' energy: -100.842 flat angles C4'-P-C4' energy: -110.526 flat angles P-C4'-P energy: -65.918 tors. eta vs tors. theta energy: -116.150 Dist. restrs. and SS energy: 18.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -1411.579900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.579900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.161586 (E_RNA) where: Base-Base interactions energy: -999.495 where: short stacking energy: -447.743 Base-Backbone interact. energy: -0.011 local terms energy: -429.655070 where: bonds (distance) C4'-P energy: -83.858 bonds (distance) P-C4' energy: -102.517 flat angles C4'-P-C4' energy: -96.683 flat angles P-C4'-P energy: -55.171 tors. eta vs tors. theta energy: -91.427 Dist. restrs. and SS energy: 17.582 (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: 5 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -1209.180481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.180481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.980190 (E_RNA) where: Base-Base interactions energy: -867.489 where: short stacking energy: -345.401 Base-Backbone interact. energy: 0.456 local terms energy: -365.947140 where: bonds (distance) C4'-P energy: -90.997 bonds (distance) P-C4' energy: -83.527 flat angles C4'-P-C4' energy: -98.881 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 23.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1161.321302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.321302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.317660 (E_RNA) where: Base-Base interactions energy: -813.899 where: short stacking energy: -344.586 Base-Backbone interact. energy: -1.618 local terms energy: -367.800120 where: bonds (distance) C4'-P energy: -91.135 bonds (distance) P-C4' energy: -68.260 flat angles C4'-P-C4' energy: -93.092 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 21.996 (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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1773.031267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.031267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.936650 (E_RNA) where: Base-Base interactions energy: -1257.501 where: short stacking energy: -571.472 Base-Backbone interact. energy: -2.196 local terms energy: -533.239421 where: bonds (distance) C4'-P energy: -91.095 bonds (distance) P-C4' energy: -113.780 flat angles C4'-P-C4' energy: -115.558 flat angles P-C4'-P energy: -86.587 tors. eta vs tors. theta energy: -126.220 Dist. restrs. and SS energy: 19.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -1722.676076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.676076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.446598 (E_RNA) where: Base-Base interactions energy: -1201.976 where: short stacking energy: -492.948 Base-Backbone interact. energy: 0.215 local terms energy: -530.685031 where: bonds (distance) C4'-P energy: -105.500 bonds (distance) P-C4' energy: -121.139 flat angles C4'-P-C4' energy: -109.205 flat angles P-C4'-P energy: -75.714 tors. eta vs tors. theta energy: -119.127 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -1667.176077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.176077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.869391 (E_RNA) where: Base-Base interactions energy: -1172.073 where: short stacking energy: -520.250 Base-Backbone interact. energy: -1.209 local terms energy: -512.587498 where: bonds (distance) C4'-P energy: -107.964 bonds (distance) P-C4' energy: -103.869 flat angles C4'-P-C4' energy: -118.317 flat angles P-C4'-P energy: -63.635 tors. eta vs tors. theta energy: -118.802 Dist. restrs. and SS energy: 18.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -1583.573372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.573372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.575012 (E_RNA) where: Base-Base interactions energy: -1148.837 where: short stacking energy: -477.787 Base-Backbone interact. energy: -1.193 local terms energy: -465.544720 where: bonds (distance) C4'-P energy: -100.935 bonds (distance) P-C4' energy: -87.876 flat angles C4'-P-C4' energy: -90.830 flat angles P-C4'-P energy: -62.993 tors. eta vs tors. theta energy: -122.910 Dist. restrs. and SS energy: 32.002 (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: 3 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -1454.763232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.763232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.970727 (E_RNA) where: Base-Base interactions energy: -999.917 where: short stacking energy: -444.216 Base-Backbone interact. energy: 3.895 local terms energy: -471.949344 where: bonds (distance) C4'-P energy: -100.769 bonds (distance) P-C4' energy: -101.671 flat angles C4'-P-C4' energy: -101.715 flat angles P-C4'-P energy: -64.780 tors. eta vs tors. theta energy: -103.015 Dist. restrs. and SS energy: 13.207 (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: 8 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -1410.493960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.493960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.702580 (E_RNA) where: Base-Base interactions energy: -1027.897 where: short stacking energy: -418.551 Base-Backbone interact. energy: -0.878 local terms energy: -400.927660 where: bonds (distance) C4'-P energy: -80.201 bonds (distance) P-C4' energy: -99.480 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -53.991 tors. eta vs tors. theta energy: -104.698 Dist. restrs. and SS energy: 19.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -1259.315544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.315544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.837521 (E_RNA) where: Base-Base interactions energy: -900.689 where: short stacking energy: -365.608 Base-Backbone interact. energy: -2.669 local terms energy: -369.479144 where: bonds (distance) C4'-P energy: -85.650 bonds (distance) P-C4' energy: -67.253 flat angles C4'-P-C4' energy: -74.012 flat angles P-C4'-P energy: -57.480 tors. eta vs tors. theta energy: -85.083 Dist. restrs. and SS energy: 13.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1105.414558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.414558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.269530 (E_RNA) where: Base-Base interactions energy: -754.981 where: short stacking energy: -338.235 Base-Backbone interact. energy: -2.194 local terms energy: -382.095199 where: bonds (distance) C4'-P energy: -90.347 bonds (distance) P-C4' energy: -94.000 flat angles C4'-P-C4' energy: -77.076 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 33.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1820.710363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.710363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.058105 (E_RNA) where: Base-Base interactions energy: -1280.454 where: short stacking energy: -569.183 Base-Backbone interact. energy: -2.494 local terms energy: -557.109941 where: bonds (distance) C4'-P energy: -110.310 bonds (distance) P-C4' energy: -111.634 flat angles C4'-P-C4' energy: -120.742 flat angles P-C4'-P energy: -82.896 tors. eta vs tors. theta energy: -131.529 Dist. restrs. and SS energy: 19.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -1714.509926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.509926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.870441 (E_RNA) where: Base-Base interactions energy: -1206.529 where: short stacking energy: -507.901 Base-Backbone interact. energy: 0.785 local terms energy: -521.126452 where: bonds (distance) C4'-P energy: -82.150 bonds (distance) P-C4' energy: -123.531 flat angles C4'-P-C4' energy: -118.236 flat angles P-C4'-P energy: -67.192 tors. eta vs tors. theta energy: -130.017 Dist. restrs. and SS energy: 12.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -1669.394282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.394282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.618168 (E_RNA) where: Base-Base interactions energy: -1185.197 where: short stacking energy: -508.029 Base-Backbone interact. energy: 0.429 local terms energy: -497.850444 where: bonds (distance) C4'-P energy: -113.071 bonds (distance) P-C4' energy: -103.423 flat angles C4'-P-C4' energy: -95.955 flat angles P-C4'-P energy: -70.505 tors. eta vs tors. theta energy: -114.897 Dist. restrs. and SS energy: 13.224 (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: 1 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -1603.583856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.583856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.091418 (E_RNA) where: Base-Base interactions energy: -1142.219 where: short stacking energy: -500.215 Base-Backbone interact. energy: -1.360 local terms energy: -494.512395 where: bonds (distance) C4'-P energy: -96.703 bonds (distance) P-C4' energy: -103.107 flat angles C4'-P-C4' energy: -114.666 flat angles P-C4'-P energy: -50.646 tors. eta vs tors. theta energy: -129.390 Dist. restrs. and SS energy: 34.508 (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: 3 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -1445.552643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.552643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.668391 (E_RNA) where: Base-Base interactions energy: -1002.336 where: short stacking energy: -429.988 Base-Backbone interact. energy: -1.545 local terms energy: -455.787874 where: bonds (distance) C4'-P energy: -101.038 bonds (distance) P-C4' energy: -103.855 flat angles C4'-P-C4' energy: -109.621 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -92.193 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -1421.203688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.203688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.044949 (E_RNA) where: Base-Base interactions energy: -1016.780 where: short stacking energy: -428.612 Base-Backbone interact. energy: -1.998 local terms energy: -421.266873 where: bonds (distance) C4'-P energy: -91.462 bonds (distance) P-C4' energy: -93.228 flat angles C4'-P-C4' energy: -88.903 flat angles P-C4'-P energy: -60.925 tors. eta vs tors. theta energy: -86.748 Dist. restrs. and SS energy: 18.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -1232.327095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.327095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.773257 (E_RNA) where: Base-Base interactions energy: -878.148 where: short stacking energy: -360.862 Base-Backbone interact. energy: -3.530 local terms energy: -372.094407 where: bonds (distance) C4'-P energy: -101.172 bonds (distance) P-C4' energy: -65.946 flat angles C4'-P-C4' energy: -79.026 flat angles P-C4'-P energy: -46.318 tors. eta vs tors. theta energy: -79.632 Dist. restrs. and SS energy: 21.446 (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: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1103.941545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.941545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.083589 (E_RNA) where: Base-Base interactions energy: -767.287 where: short stacking energy: -319.379 Base-Backbone interact. energy: -1.063 local terms energy: -371.733709 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -82.306 flat angles C4'-P-C4' energy: -81.754 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: 36.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1787.747978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.747978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.577933 (E_RNA) where: Base-Base interactions energy: -1239.076 where: short stacking energy: -548.100 Base-Backbone interact. energy: -1.817 local terms energy: -567.684908 where: bonds (distance) C4'-P energy: -119.809 bonds (distance) P-C4' energy: -124.882 flat angles C4'-P-C4' energy: -125.133 flat angles P-C4'-P energy: -63.351 tors. eta vs tors. theta energy: -134.509 Dist. restrs. and SS energy: 20.830 (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: 78 Temperature: 0.964286 Total energy: -1704.983279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.983279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.701311 (E_RNA) where: Base-Base interactions energy: -1201.185 where: short stacking energy: -508.669 Base-Backbone interact. energy: -1.525 local terms energy: -512.991004 where: bonds (distance) C4'-P energy: -90.317 bonds (distance) P-C4' energy: -114.009 flat angles C4'-P-C4' energy: -124.612 flat angles P-C4'-P energy: -70.419 tors. eta vs tors. theta energy: -113.634 Dist. restrs. and SS energy: 10.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -1607.956606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.956606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.100876 (E_RNA) where: Base-Base interactions energy: -1143.033 where: short stacking energy: -494.472 Base-Backbone interact. energy: -3.507 local terms energy: -474.560302 where: bonds (distance) C4'-P energy: -88.389 bonds (distance) P-C4' energy: -107.751 flat angles C4'-P-C4' energy: -99.126 flat angles P-C4'-P energy: -65.498 tors. eta vs tors. theta energy: -113.797 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: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -1602.497830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.497830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.154889 (E_RNA) where: Base-Base interactions energy: -1148.782 where: short stacking energy: -500.686 Base-Backbone interact. energy: -2.063 local terms energy: -487.310381 where: bonds (distance) C4'-P energy: -100.765 bonds (distance) P-C4' energy: -107.556 flat angles C4'-P-C4' energy: -105.902 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -126.768 Dist. restrs. and SS energy: 35.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -1460.267597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.267597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.331956 (E_RNA) where: Base-Base interactions energy: -1031.078 where: short stacking energy: -450.496 Base-Backbone interact. energy: -0.051 local terms energy: -444.202566 where: bonds (distance) C4'-P energy: -84.761 bonds (distance) P-C4' energy: -85.430 flat angles C4'-P-C4' energy: -112.180 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -102.289 Dist. restrs. and SS energy: 15.064 (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: 78 Temperature: 1.221429 Total energy: -1423.711738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.711738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.072865 (E_RNA) where: Base-Base interactions energy: -992.181 where: short stacking energy: -431.439 Base-Backbone interact. energy: -0.343 local terms energy: -458.548826 where: bonds (distance) C4'-P energy: -101.883 bonds (distance) P-C4' energy: -96.990 flat angles C4'-P-C4' energy: -110.616 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -93.850 Dist. restrs. and SS energy: 27.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -1239.290905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.290905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.413117 (E_RNA) where: Base-Base interactions energy: -866.643 where: short stacking energy: -348.992 Base-Backbone interact. energy: 0.819 local terms energy: -390.589290 where: bonds (distance) C4'-P energy: -86.864 bonds (distance) P-C4' energy: -97.726 flat angles C4'-P-C4' energy: -80.829 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 17.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1116.487805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.487805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.774587 (E_RNA) where: Base-Base interactions energy: -783.972 where: short stacking energy: -321.537 Base-Backbone interact. energy: 5.255 local terms energy: -367.058233 where: bonds (distance) C4'-P energy: -91.872 bonds (distance) P-C4' energy: -75.615 flat angles C4'-P-C4' energy: -83.817 flat angles P-C4'-P energy: -52.361 tors. eta vs tors. theta energy: -63.393 Dist. restrs. and SS energy: 29.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1778.513809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.513809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.620337 (E_RNA) where: Base-Base interactions energy: -1238.007 where: short stacking energy: -541.945 Base-Backbone interact. energy: 0.154 local terms energy: -559.767764 where: bonds (distance) C4'-P energy: -115.296 bonds (distance) P-C4' energy: -112.999 flat angles C4'-P-C4' energy: -115.683 flat angles P-C4'-P energy: -84.177 tors. eta vs tors. theta energy: -131.612 Dist. restrs. and SS energy: 19.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -1727.259375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.259375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.941055 (E_RNA) where: Base-Base interactions energy: -1217.423 where: short stacking energy: -526.015 Base-Backbone interact. energy: 4.795 local terms energy: -530.313697 where: bonds (distance) C4'-P energy: -104.961 bonds (distance) P-C4' energy: -127.132 flat angles C4'-P-C4' energy: -103.002 flat angles P-C4'-P energy: -69.485 tors. eta vs tors. theta energy: -125.734 Dist. restrs. and SS energy: 15.682 (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: 6 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -1603.840677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.840677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.119794 (E_RNA) where: Base-Base interactions energy: -1132.343 where: short stacking energy: -486.430 Base-Backbone interact. energy: 0.377 local terms energy: -488.154180 where: bonds (distance) C4'-P energy: -100.048 bonds (distance) P-C4' energy: -107.251 flat angles C4'-P-C4' energy: -115.980 flat angles P-C4'-P energy: -55.272 tors. eta vs tors. theta energy: -109.603 Dist. restrs. and SS energy: 16.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -1549.482884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.482884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.297287 (E_RNA) where: Base-Base interactions energy: -1104.103 where: short stacking energy: -476.059 Base-Backbone interact. energy: -2.867 local terms energy: -483.327753 where: bonds (distance) C4'-P energy: -98.464 bonds (distance) P-C4' energy: -90.641 flat angles C4'-P-C4' energy: -109.945 flat angles P-C4'-P energy: -68.601 tors. eta vs tors. theta energy: -115.677 Dist. restrs. and SS energy: 40.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -1497.937719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.937719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.877314 (E_RNA) where: Base-Base interactions energy: -1041.819 where: short stacking energy: -446.118 Base-Backbone interact. energy: -1.762 local terms energy: -468.296907 where: bonds (distance) C4'-P energy: -83.135 bonds (distance) P-C4' energy: -108.086 flat angles C4'-P-C4' energy: -101.677 flat angles P-C4'-P energy: -65.797 tors. eta vs tors. theta energy: -109.601 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -1416.249854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.249854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.181150 (E_RNA) where: Base-Base interactions energy: -996.905 where: short stacking energy: -410.980 Base-Backbone interact. energy: -2.544 local terms energy: -442.732062 where: bonds (distance) C4'-P energy: -87.909 bonds (distance) P-C4' energy: -101.057 flat angles C4'-P-C4' energy: -100.890 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -101.710 Dist. restrs. and SS energy: 25.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -1224.725921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.725921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.265879 (E_RNA) where: Base-Base interactions energy: -873.106 where: short stacking energy: -356.070 Base-Backbone interact. energy: -1.814 local terms energy: -370.346474 where: bonds (distance) C4'-P energy: -69.498 bonds (distance) P-C4' energy: -81.811 flat angles C4'-P-C4' energy: -94.734 flat angles P-C4'-P energy: -54.850 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: 20.540 (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: 79 Temperature: 1.350000 Total energy: -1132.598401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.598401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.453842 (E_RNA) where: Base-Base interactions energy: -798.910 where: short stacking energy: -312.632 Base-Backbone interact. energy: -2.264 local terms energy: -354.279777 where: bonds (distance) C4'-P energy: -92.026 bonds (distance) P-C4' energy: -75.355 flat angles C4'-P-C4' energy: -73.078 flat angles P-C4'-P energy: -59.136 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: 22.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1789.899546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.899546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.469360 (E_RNA) where: Base-Base interactions energy: -1250.224 where: short stacking energy: -572.288 Base-Backbone interact. energy: 0.083 local terms energy: -560.328057 where: bonds (distance) C4'-P energy: -109.172 bonds (distance) P-C4' energy: -112.828 flat angles C4'-P-C4' energy: -131.413 flat angles P-C4'-P energy: -75.221 tors. eta vs tors. theta energy: -131.695 Dist. restrs. and SS energy: 20.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -1743.167656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.167656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.280380 (E_RNA) where: Base-Base interactions energy: -1218.355 where: short stacking energy: -524.909 Base-Backbone interact. energy: 4.476 local terms energy: -539.401465 where: bonds (distance) C4'-P energy: -112.609 bonds (distance) P-C4' energy: -105.543 flat angles C4'-P-C4' energy: -117.727 flat angles P-C4'-P energy: -73.070 tors. eta vs tors. theta energy: -130.453 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -1632.109873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.109873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.643886 (E_RNA) where: Base-Base interactions energy: -1161.637 where: short stacking energy: -500.182 Base-Backbone interact. energy: -1.803 local terms energy: -487.204009 where: bonds (distance) C4'-P energy: -103.527 bonds (distance) P-C4' energy: -110.060 flat angles C4'-P-C4' energy: -107.250 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -110.583 Dist. restrs. and SS energy: 18.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -1528.782566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.782566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.402670 (E_RNA) where: Base-Base interactions energy: -1110.468 where: short stacking energy: -475.943 Base-Backbone interact. energy: 2.285 local terms energy: -458.219421 where: bonds (distance) C4'-P energy: -89.071 bonds (distance) P-C4' energy: -111.722 flat angles C4'-P-C4' energy: -94.861 flat angles P-C4'-P energy: -66.509 tors. eta vs tors. theta energy: -96.057 Dist. restrs. and SS energy: 37.620 (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: 3 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -1496.744647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.744647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.100672 (E_RNA) where: Base-Base interactions energy: -1072.602 where: short stacking energy: -465.102 Base-Backbone interact. energy: 0.713 local terms energy: -441.211586 where: bonds (distance) C4'-P energy: -81.026 bonds (distance) P-C4' energy: -78.148 flat angles C4'-P-C4' energy: -104.548 flat angles P-C4'-P energy: -63.887 tors. eta vs tors. theta energy: -113.603 Dist. restrs. and SS energy: 16.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -1439.991413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.991413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.919858 (E_RNA) where: Base-Base interactions energy: -1012.237 where: short stacking energy: -404.241 Base-Backbone interact. energy: 1.216 local terms energy: -452.899328 where: bonds (distance) C4'-P energy: -86.497 bonds (distance) P-C4' energy: -99.225 flat angles C4'-P-C4' energy: -102.110 flat angles P-C4'-P energy: -68.125 tors. eta vs tors. theta energy: -96.942 Dist. restrs. and SS energy: 23.928 (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: 5 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -1229.559829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.559829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.715971 (E_RNA) where: Base-Base interactions energy: -825.898 where: short stacking energy: -358.815 Base-Backbone interact. energy: -3.597 local terms energy: -422.221613 where: bonds (distance) C4'-P energy: -83.202 bonds (distance) P-C4' energy: -105.912 flat angles C4'-P-C4' energy: -98.528 flat angles P-C4'-P energy: -64.187 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: 22.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1041.385381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.385381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.567574 (E_RNA) where: Base-Base interactions energy: -743.593 where: short stacking energy: -314.480 Base-Backbone interact. energy: -3.323 local terms energy: -330.652114 where: bonds (distance) C4'-P energy: -78.902 bonds (distance) P-C4' energy: -77.091 flat angles C4'-P-C4' energy: -87.511 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 36.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1807.351742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.351742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.157724 (E_RNA) where: Base-Base interactions energy: -1283.698 where: short stacking energy: -592.593 Base-Backbone interact. energy: -2.582 local terms energy: -537.878573 where: bonds (distance) C4'-P energy: -106.486 bonds (distance) P-C4' energy: -102.732 flat angles C4'-P-C4' energy: -110.152 flat angles P-C4'-P energy: -77.670 tors. eta vs tors. theta energy: -140.838 Dist. restrs. and SS energy: 16.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -1748.026531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.026531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.852579 (E_RNA) where: Base-Base interactions energy: -1263.896 where: short stacking energy: -513.927 Base-Backbone interact. energy: 0.929 local terms energy: -495.885267 where: bonds (distance) C4'-P energy: -105.539 bonds (distance) P-C4' energy: -97.044 flat angles C4'-P-C4' energy: -116.212 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -117.790 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -1672.242477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.242477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.753253 (E_RNA) where: Base-Base interactions energy: -1180.850 where: short stacking energy: -513.782 Base-Backbone interact. energy: -1.500 local terms energy: -506.403046 where: bonds (distance) C4'-P energy: -87.902 bonds (distance) P-C4' energy: -110.971 flat angles C4'-P-C4' energy: -115.580 flat angles P-C4'-P energy: -74.291 tors. eta vs tors. theta energy: -117.659 Dist. restrs. and SS energy: 16.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -1540.027651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.027651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.280140 (E_RNA) where: Base-Base interactions energy: -1106.543 where: short stacking energy: -465.523 Base-Backbone interact. energy: -0.240 local terms energy: -468.497192 where: bonds (distance) C4'-P energy: -98.325 bonds (distance) P-C4' energy: -97.016 flat angles C4'-P-C4' energy: -100.036 flat angles P-C4'-P energy: -66.252 tors. eta vs tors. theta energy: -106.869 Dist. restrs. and SS energy: 35.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -1482.378569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.378569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.764896 (E_RNA) where: Base-Base interactions energy: -1027.628 where: short stacking energy: -457.377 Base-Backbone interact. energy: 3.394 local terms energy: -472.530236 where: bonds (distance) C4'-P energy: -96.645 bonds (distance) P-C4' energy: -96.309 flat angles C4'-P-C4' energy: -105.817 flat angles P-C4'-P energy: -71.624 tors. eta vs tors. theta energy: -102.136 Dist. restrs. and SS energy: 14.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -1423.332372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.332372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.350463 (E_RNA) where: Base-Base interactions energy: -1015.706 where: short stacking energy: -426.458 Base-Backbone interact. energy: -0.560 local terms energy: -429.084361 where: bonds (distance) C4'-P energy: -74.803 bonds (distance) P-C4' energy: -91.626 flat angles C4'-P-C4' energy: -100.635 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -102.291 Dist. restrs. and SS energy: 22.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -1218.990513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.990513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.038057 (E_RNA) where: Base-Base interactions energy: -863.319 where: short stacking energy: -340.945 Base-Backbone interact. energy: 2.838 local terms energy: -375.557463 where: bonds (distance) C4'-P energy: -100.088 bonds (distance) P-C4' energy: -97.298 flat angles C4'-P-C4' energy: -73.907 flat angles P-C4'-P energy: -43.471 tors. eta vs tors. theta energy: -60.794 Dist. restrs. and SS energy: 17.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1123.596436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.596436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.840889 (E_RNA) where: Base-Base interactions energy: -767.383 where: short stacking energy: -329.392 Base-Backbone interact. energy: -1.657 local terms energy: -383.800288 where: bonds (distance) C4'-P energy: -76.284 bonds (distance) P-C4' energy: -100.771 flat angles C4'-P-C4' energy: -83.372 flat angles P-C4'-P energy: -51.309 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: 29.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1810.874504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.874504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.637821 (E_RNA) where: Base-Base interactions energy: -1260.283 where: short stacking energy: -561.233 Base-Backbone interact. energy: -1.608 local terms energy: -566.747590 where: bonds (distance) C4'-P energy: -107.622 bonds (distance) P-C4' energy: -112.361 flat angles C4'-P-C4' energy: -122.141 flat angles P-C4'-P energy: -78.991 tors. eta vs tors. theta energy: -145.632 Dist. restrs. and SS energy: 17.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -1728.214468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.214468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.431779 (E_RNA) where: Base-Base interactions energy: -1227.386 where: short stacking energy: -503.118 Base-Backbone interact. energy: 2.506 local terms energy: -515.550919 where: bonds (distance) C4'-P energy: -89.437 bonds (distance) P-C4' energy: -116.551 flat angles C4'-P-C4' energy: -115.918 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -117.073 Dist. restrs. and SS energy: 12.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -1608.907681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.907681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.942742 (E_RNA) where: Base-Base interactions energy: -1147.330 where: short stacking energy: -474.232 Base-Backbone interact. energy: -3.423 local terms energy: -470.190656 where: bonds (distance) C4'-P energy: -96.091 bonds (distance) P-C4' energy: -109.945 flat angles C4'-P-C4' energy: -101.131 flat angles P-C4'-P energy: -57.980 tors. eta vs tors. theta energy: -105.042 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: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -1532.971724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.971724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.169863 (E_RNA) where: Base-Base interactions energy: -1081.784 where: short stacking energy: -474.209 Base-Backbone interact. energy: 0.035 local terms energy: -490.420593 where: bonds (distance) C4'-P energy: -94.190 bonds (distance) P-C4' energy: -96.197 flat angles C4'-P-C4' energy: -113.609 flat angles P-C4'-P energy: -73.663 tors. eta vs tors. theta energy: -112.761 Dist. restrs. and SS energy: 39.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -1511.434454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.434454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.998552 (E_RNA) where: Base-Base interactions energy: -1056.044 where: short stacking energy: -460.916 Base-Backbone interact. energy: 6.651 local terms energy: -476.604768 where: bonds (distance) C4'-P energy: -91.739 bonds (distance) P-C4' energy: -107.377 flat angles C4'-P-C4' energy: -102.257 flat angles P-C4'-P energy: -67.319 tors. eta vs tors. theta energy: -107.913 Dist. restrs. and SS energy: 14.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -1405.111302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.111302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.391314 (E_RNA) where: Base-Base interactions energy: -986.012 where: short stacking energy: -388.477 Base-Backbone interact. energy: -0.203 local terms energy: -436.176650 where: bonds (distance) C4'-P energy: -85.772 bonds (distance) P-C4' energy: -106.356 flat angles C4'-P-C4' energy: -95.594 flat angles P-C4'-P energy: -64.672 tors. eta vs tors. theta energy: -83.783 Dist. restrs. and SS energy: 17.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -1275.159166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.159166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.298281 (E_RNA) where: Base-Base interactions energy: -935.685 where: short stacking energy: -387.986 Base-Backbone interact. energy: -1.833 local terms energy: -368.780161 where: bonds (distance) C4'-P energy: -72.269 bonds (distance) P-C4' energy: -89.555 flat angles C4'-P-C4' energy: -90.402 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -71.663 Dist. restrs. and SS energy: 31.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1098.576170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.576170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.354936 (E_RNA) where: Base-Base interactions energy: -770.165 where: short stacking energy: -332.921 Base-Backbone interact. energy: -3.404 local terms energy: -370.786185 where: bonds (distance) C4'-P energy: -70.882 bonds (distance) P-C4' energy: -95.127 flat angles C4'-P-C4' energy: -82.264 flat angles P-C4'-P energy: -50.414 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 45.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1790.844264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.844264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.487879 (E_RNA) where: Base-Base interactions energy: -1230.892 where: short stacking energy: -544.253 Base-Backbone interact. energy: -3.046 local terms energy: -574.549520 where: bonds (distance) C4'-P energy: -121.455 bonds (distance) P-C4' energy: -125.361 flat angles C4'-P-C4' energy: -119.399 flat angles P-C4'-P energy: -74.609 tors. eta vs tors. theta energy: -133.725 Dist. restrs. and SS energy: 17.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -1735.809515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.809515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.485632 (E_RNA) where: Base-Base interactions energy: -1256.822 where: short stacking energy: -509.493 Base-Backbone interact. energy: 2.979 local terms energy: -495.642673 where: bonds (distance) C4'-P energy: -104.796 bonds (distance) P-C4' energy: -98.771 flat angles C4'-P-C4' energy: -116.105 flat angles P-C4'-P energy: -63.101 tors. eta vs tors. theta energy: -112.870 Dist. restrs. and SS energy: 13.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -1616.482566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.482566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.250149 (E_RNA) where: Base-Base interactions energy: -1140.443 where: short stacking energy: -463.533 Base-Backbone interact. energy: 1.655 local terms energy: -491.462720 where: bonds (distance) C4'-P energy: -103.608 bonds (distance) P-C4' energy: -110.045 flat angles C4'-P-C4' energy: -104.160 flat angles P-C4'-P energy: -66.082 tors. eta vs tors. theta energy: -107.568 Dist. restrs. and SS energy: 13.768 (S_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: 83 Temperature: 1.092857 Total energy: -1610.281598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.281598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.681627 (E_RNA) where: Base-Base interactions energy: -1147.326 where: short stacking energy: -512.217 Base-Backbone interact. energy: -3.380 local terms energy: -493.975663 where: bonds (distance) C4'-P energy: -89.216 bonds (distance) P-C4' energy: -103.146 flat angles C4'-P-C4' energy: -109.810 flat angles P-C4'-P energy: -69.186 tors. eta vs tors. theta energy: -122.616 Dist. restrs. and SS energy: 34.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -1513.397684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.397684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.710083 (E_RNA) where: Base-Base interactions energy: -1060.828 where: short stacking energy: -462.855 Base-Backbone interact. energy: -1.489 local terms energy: -463.392987 where: bonds (distance) C4'-P energy: -85.896 bonds (distance) P-C4' energy: -98.965 flat angles C4'-P-C4' energy: -100.850 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -106.416 Dist. restrs. and SS energy: 12.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -1414.506639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.506639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.492714 (E_RNA) where: Base-Base interactions energy: -1013.322 where: short stacking energy: -407.602 Base-Backbone interact. energy: -3.496 local terms energy: -418.675002 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -95.625 flat angles C4'-P-C4' energy: -100.115 flat angles P-C4'-P energy: -60.809 tors. eta vs tors. theta energy: -79.753 Dist. restrs. and SS energy: 20.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -1185.453290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.453290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.575795 (E_RNA) where: Base-Base interactions energy: -840.737 where: short stacking energy: -351.969 Base-Backbone interact. energy: -2.787 local terms energy: -374.051810 where: bonds (distance) C4'-P energy: -89.871 bonds (distance) P-C4' energy: -88.477 flat angles C4'-P-C4' energy: -89.609 flat angles P-C4'-P energy: -52.130 tors. eta vs tors. theta energy: -53.965 Dist. restrs. and SS energy: 32.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1132.464724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.464724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.138526 (E_RNA) where: Base-Base interactions energy: -801.296 where: short stacking energy: -348.156 Base-Backbone interact. energy: 2.086 local terms energy: -366.929272 where: bonds (distance) C4'-P energy: -81.194 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -93.494 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -72.509 Dist. restrs. and SS energy: 33.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1769.378726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.378726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.287024 (E_RNA) where: Base-Base interactions energy: -1260.569 where: short stacking energy: -563.549 Base-Backbone interact. energy: -2.573 local terms energy: -531.144856 where: bonds (distance) C4'-P energy: -100.651 bonds (distance) P-C4' energy: -113.701 flat angles C4'-P-C4' energy: -119.811 flat angles P-C4'-P energy: -60.417 tors. eta vs tors. theta energy: -136.564 Dist. restrs. and SS energy: 24.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -1741.904267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.904267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.923548 (E_RNA) where: Base-Base interactions energy: -1234.191 where: short stacking energy: -525.632 Base-Backbone interact. energy: 1.579 local terms energy: -523.311142 where: bonds (distance) C4'-P energy: -108.228 bonds (distance) P-C4' energy: -115.205 flat angles C4'-P-C4' energy: -120.916 flat angles P-C4'-P energy: -63.938 tors. eta vs tors. theta energy: -115.025 Dist. restrs. and SS energy: 14.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -1660.782532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.782532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.571008 (E_RNA) where: Base-Base interactions energy: -1174.159 where: short stacking energy: -494.641 Base-Backbone interact. energy: -2.158 local terms energy: -495.253437 where: bonds (distance) C4'-P energy: -103.568 bonds (distance) P-C4' energy: -89.554 flat angles C4'-P-C4' energy: -122.305 flat angles P-C4'-P energy: -64.973 tors. eta vs tors. theta energy: -114.854 Dist. restrs. and SS energy: 10.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -1587.868884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.868884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.332786 (E_RNA) where: Base-Base interactions energy: -1134.773 where: short stacking energy: -512.637 Base-Backbone interact. energy: -2.468 local terms energy: -491.091305 where: bonds (distance) C4'-P energy: -89.691 bonds (distance) P-C4' energy: -105.953 flat angles C4'-P-C4' energy: -102.817 flat angles P-C4'-P energy: -67.017 tors. eta vs tors. theta energy: -125.614 Dist. restrs. and SS energy: 40.464 (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: 3 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -1521.247484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.247484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.685065 (E_RNA) where: Base-Base interactions energy: -1063.705 where: short stacking energy: -450.078 Base-Backbone interact. energy: 2.632 local terms energy: -476.612795 where: bonds (distance) C4'-P energy: -103.197 bonds (distance) P-C4' energy: -110.801 flat angles C4'-P-C4' energy: -84.300 flat angles P-C4'-P energy: -73.781 tors. eta vs tors. theta energy: -104.534 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -1388.438973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.438973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.542283 (E_RNA) where: Base-Base interactions energy: -1004.543 where: short stacking energy: -400.847 Base-Backbone interact. energy: 0.223 local terms energy: -408.222195 where: bonds (distance) C4'-P energy: -83.465 bonds (distance) P-C4' energy: -101.594 flat angles C4'-P-C4' energy: -64.055 flat angles P-C4'-P energy: -75.720 tors. eta vs tors. theta energy: -83.388 Dist. restrs. and SS energy: 24.103 (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: 5 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -1263.076813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.076813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.160229 (E_RNA) where: Base-Base interactions energy: -882.740 where: short stacking energy: -363.696 Base-Backbone interact. energy: 0.104 local terms energy: -413.524023 where: bonds (distance) C4'-P energy: -92.085 bonds (distance) P-C4' energy: -92.194 flat angles C4'-P-C4' energy: -95.034 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -75.416 Dist. restrs. and SS energy: 33.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1168.695980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.695980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.133186 (E_RNA) where: Base-Base interactions energy: -807.226 where: short stacking energy: -342.859 Base-Backbone interact. energy: 1.824 local terms energy: -395.731759 where: bonds (distance) C4'-P energy: -71.933 bonds (distance) P-C4' energy: -91.270 flat angles C4'-P-C4' energy: -92.857 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -81.992 Dist. restrs. and SS energy: 32.437 (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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1763.231047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.231047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.406667 (E_RNA) where: Base-Base interactions energy: -1255.819 where: short stacking energy: -536.870 Base-Backbone interact. energy: -1.068 local terms energy: -525.519785 where: bonds (distance) C4'-P energy: -105.673 bonds (distance) P-C4' energy: -112.358 flat angles C4'-P-C4' energy: -120.498 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -132.835 Dist. restrs. and SS energy: 19.176 (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: 85 Temperature: 0.964286 Total energy: -1750.429420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.429420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.380998 (E_RNA) where: Base-Base interactions energy: -1236.383 where: short stacking energy: -507.310 Base-Backbone interact. energy: 1.326 local terms energy: -522.323966 where: bonds (distance) C4'-P energy: -103.770 bonds (distance) P-C4' energy: -108.295 flat angles C4'-P-C4' energy: -118.974 flat angles P-C4'-P energy: -73.904 tors. eta vs tors. theta energy: -117.381 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -1637.874526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.874526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.771744 (E_RNA) where: Base-Base interactions energy: -1163.247 where: short stacking energy: -476.215 Base-Backbone interact. energy: -0.956 local terms energy: -484.568670 where: bonds (distance) C4'-P energy: -98.847 bonds (distance) P-C4' energy: -108.193 flat angles C4'-P-C4' energy: -111.345 flat angles P-C4'-P energy: -55.015 tors. eta vs tors. theta energy: -111.170 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -1580.325967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.325967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.059149 (E_RNA) where: Base-Base interactions energy: -1134.798 where: short stacking energy: -506.148 Base-Backbone interact. energy: -1.261 local terms energy: -479.000573 where: bonds (distance) C4'-P energy: -86.937 bonds (distance) P-C4' energy: -91.567 flat angles C4'-P-C4' energy: -108.704 flat angles P-C4'-P energy: -67.571 tors. eta vs tors. theta energy: -124.222 Dist. restrs. and SS energy: 34.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -1533.966688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.966688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.606182 (E_RNA) where: Base-Base interactions energy: -1071.001 where: short stacking energy: -488.850 Base-Backbone interact. energy: -0.725 local terms energy: -480.880364 where: bonds (distance) C4'-P energy: -102.658 bonds (distance) P-C4' energy: -102.709 flat angles C4'-P-C4' energy: -106.745 flat angles P-C4'-P energy: -53.940 tors. eta vs tors. theta energy: -114.828 Dist. restrs. and SS energy: 18.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -1403.312904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.312904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.788751 (E_RNA) where: Base-Base interactions energy: -977.419 where: short stacking energy: -384.068 Base-Backbone interact. energy: 4.476 local terms energy: -447.846210 where: bonds (distance) C4'-P energy: -109.117 bonds (distance) P-C4' energy: -100.735 flat angles C4'-P-C4' energy: -90.420 flat angles P-C4'-P energy: -68.475 tors. eta vs tors. theta energy: -79.099 Dist. restrs. and SS energy: 17.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -1229.980794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.980794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.807360 (E_RNA) where: Base-Base interactions energy: -863.009 where: short stacking energy: -368.583 Base-Backbone interact. energy: -4.204 local terms energy: -394.594229 where: bonds (distance) C4'-P energy: -74.648 bonds (distance) P-C4' energy: -99.210 flat angles C4'-P-C4' energy: -97.352 flat angles P-C4'-P energy: -51.095 tors. eta vs tors. theta energy: -72.289 Dist. restrs. and SS energy: 31.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1124.994913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.994913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.413843 (E_RNA) where: Base-Base interactions energy: -811.751 where: short stacking energy: -357.471 Base-Backbone interact. energy: 2.884 local terms energy: -352.546423 where: bonds (distance) C4'-P energy: -81.520 bonds (distance) P-C4' energy: -79.833 flat angles C4'-P-C4' energy: -85.871 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 36.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1825.911520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.911520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.314719 (E_RNA) where: Base-Base interactions energy: -1303.022 where: short stacking energy: -533.841 Base-Backbone interact. energy: 10.319 local terms energy: -539.612216 where: bonds (distance) C4'-P energy: -108.089 bonds (distance) P-C4' energy: -116.039 flat angles C4'-P-C4' energy: -117.294 flat angles P-C4'-P energy: -68.983 tors. eta vs tors. theta energy: -129.207 Dist. restrs. and SS energy: 6.403 (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: 4 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -1697.920394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.920394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.484882 (E_RNA) where: Base-Base interactions energy: -1195.065 where: short stacking energy: -530.488 Base-Backbone interact. energy: -0.508 local terms energy: -517.911367 where: bonds (distance) C4'-P energy: -103.211 bonds (distance) P-C4' energy: -109.005 flat angles C4'-P-C4' energy: -109.514 flat angles P-C4'-P energy: -64.645 tors. eta vs tors. theta energy: -131.536 Dist. restrs. and SS energy: 15.564 (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: 6 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -1659.190253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.190253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.757897 (E_RNA) where: Base-Base interactions energy: -1159.864 where: short stacking energy: -488.393 Base-Backbone interact. energy: -1.638 local terms energy: -511.255720 where: bonds (distance) C4'-P energy: -106.075 bonds (distance) P-C4' energy: -106.881 flat angles C4'-P-C4' energy: -100.786 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -133.677 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -1584.347374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.347374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.833392 (E_RNA) where: Base-Base interactions energy: -1103.029 where: short stacking energy: -478.559 Base-Backbone interact. energy: -0.597 local terms energy: -514.207309 where: bonds (distance) C4'-P energy: -102.614 bonds (distance) P-C4' energy: -104.728 flat angles C4'-P-C4' energy: -122.941 flat angles P-C4'-P energy: -70.924 tors. eta vs tors. theta energy: -113.000 Dist. restrs. and SS energy: 33.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -1550.701434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.701434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.108717 (E_RNA) where: Base-Base interactions energy: -1100.564 where: short stacking energy: -507.023 Base-Backbone interact. energy: 3.392 local terms energy: -469.937275 where: bonds (distance) C4'-P energy: -76.647 bonds (distance) P-C4' energy: -102.547 flat angles C4'-P-C4' energy: -108.854 flat angles P-C4'-P energy: -65.020 tors. eta vs tors. theta energy: -116.870 Dist. restrs. and SS energy: 16.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -1395.850569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.850569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.448975 (E_RNA) where: Base-Base interactions energy: -1000.149 where: short stacking energy: -411.826 Base-Backbone interact. energy: 0.706 local terms energy: -421.006058 where: bonds (distance) C4'-P energy: -83.657 bonds (distance) P-C4' energy: -98.835 flat angles C4'-P-C4' energy: -73.970 flat angles P-C4'-P energy: -72.968 tors. eta vs tors. theta energy: -91.577 Dist. restrs. and SS energy: 24.598 (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: 5 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -1251.000618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.000618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.857640 (E_RNA) where: Base-Base interactions energy: -876.826 where: short stacking energy: -394.323 Base-Backbone interact. energy: 2.314 local terms energy: -410.344731 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -78.951 flat angles C4'-P-C4' energy: -92.489 flat angles P-C4'-P energy: -59.441 tors. eta vs tors. theta energy: -85.133 Dist. restrs. and SS energy: 33.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1149.826632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.826632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.360468 (E_RNA) where: Base-Base interactions energy: -847.254 where: short stacking energy: -373.011 Base-Backbone interact. energy: 0.541 local terms energy: -341.647586 where: bonds (distance) C4'-P energy: -69.369 bonds (distance) P-C4' energy: -69.748 flat angles C4'-P-C4' energy: -88.039 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: 38.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1815.286847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.286847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.972839 (E_RNA) where: Base-Base interactions energy: -1301.152 where: short stacking energy: -543.298 Base-Backbone interact. energy: 1.007 local terms energy: -526.828031 where: bonds (distance) C4'-P energy: -117.055 bonds (distance) P-C4' energy: -96.852 flat angles C4'-P-C4' energy: -117.388 flat angles P-C4'-P energy: -72.921 tors. eta vs tors. theta energy: -122.612 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -1708.547399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.547399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.840802 (E_RNA) where: Base-Base interactions energy: -1197.963 where: short stacking energy: -529.184 Base-Backbone interact. energy: -1.452 local terms energy: -527.425044 where: bonds (distance) C4'-P energy: -104.162 bonds (distance) P-C4' energy: -112.901 flat angles C4'-P-C4' energy: -115.804 flat angles P-C4'-P energy: -69.043 tors. eta vs tors. theta energy: -125.515 Dist. restrs. and SS energy: 18.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -1679.459750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.459750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.561996 (E_RNA) where: Base-Base interactions energy: -1200.573 where: short stacking energy: -520.430 Base-Backbone interact. energy: -0.131 local terms energy: -491.858108 where: bonds (distance) C4'-P energy: -86.236 bonds (distance) P-C4' energy: -102.378 flat angles C4'-P-C4' energy: -108.860 flat angles P-C4'-P energy: -64.957 tors. eta vs tors. theta energy: -129.427 Dist. restrs. and SS energy: 13.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -1579.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.885209 (E_RNA) where: Base-Base interactions energy: -1118.887 where: short stacking energy: -508.041 Base-Backbone interact. energy: -1.002 local terms energy: -496.996914 where: bonds (distance) C4'-P energy: -99.870 bonds (distance) P-C4' energy: -96.681 flat angles C4'-P-C4' energy: -97.560 flat angles P-C4'-P energy: -75.803 tors. eta vs tors. theta energy: -127.083 Dist. restrs. and SS energy: 37.658 (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: 3 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -1495.599396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.599396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.469736 (E_RNA) where: Base-Base interactions energy: -1044.427 where: short stacking energy: -439.830 Base-Backbone interact. energy: -0.710 local terms energy: -464.332030 where: bonds (distance) C4'-P energy: -84.759 bonds (distance) P-C4' energy: -102.056 flat angles C4'-P-C4' energy: -105.665 flat angles P-C4'-P energy: -71.317 tors. eta vs tors. theta energy: -100.535 Dist. restrs. and SS energy: 13.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -1385.234102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.234102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.856456 (E_RNA) where: Base-Base interactions energy: -976.258 where: short stacking energy: -386.891 Base-Backbone interact. energy: -2.527 local terms energy: -439.071530 where: bonds (distance) C4'-P energy: -95.226 bonds (distance) P-C4' energy: -116.004 flat angles C4'-P-C4' energy: -82.293 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -92.755 Dist. restrs. and SS energy: 32.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -1264.418456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.418456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.949850 (E_RNA) where: Base-Base interactions energy: -893.754 where: short stacking energy: -377.899 Base-Backbone interact. energy: -0.935 local terms energy: -397.260359 where: bonds (distance) C4'-P energy: -101.067 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -89.835 flat angles P-C4'-P energy: -65.150 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: 27.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1101.714613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.714613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.424567 (E_RNA) where: Base-Base interactions energy: -787.869 where: short stacking energy: -291.965 Base-Backbone interact. energy: 7.643 local terms energy: -365.199365 where: bonds (distance) C4'-P energy: -66.765 bonds (distance) P-C4' energy: -85.270 flat angles C4'-P-C4' energy: -106.001 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -64.810 Dist. restrs. and SS energy: 43.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1837.361979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.361979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.947417 (E_RNA) where: Base-Base interactions energy: -1305.201 where: short stacking energy: -545.373 Base-Backbone interact. energy: -0.391 local terms energy: -540.354891 where: bonds (distance) C4'-P energy: -108.354 bonds (distance) P-C4' energy: -109.541 flat angles C4'-P-C4' energy: -126.626 flat angles P-C4'-P energy: -67.532 tors. eta vs tors. theta energy: -128.302 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: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -1733.768629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.768629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.369193 (E_RNA) where: Base-Base interactions energy: -1226.770 where: short stacking energy: -532.778 Base-Backbone interact. energy: -3.841 local terms energy: -521.757671 where: bonds (distance) C4'-P energy: -108.449 bonds (distance) P-C4' energy: -97.849 flat angles C4'-P-C4' energy: -114.725 flat angles P-C4'-P energy: -76.502 tors. eta vs tors. theta energy: -124.233 Dist. restrs. and SS energy: 18.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -1701.065767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.065767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.974259 (E_RNA) where: Base-Base interactions energy: -1186.353 where: short stacking energy: -514.403 Base-Backbone interact. energy: -1.341 local terms energy: -527.279904 where: bonds (distance) C4'-P energy: -121.805 bonds (distance) P-C4' energy: -108.711 flat angles C4'-P-C4' energy: -116.338 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -121.953 Dist. restrs. and SS energy: 13.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -1602.546874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.546874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.558444 (E_RNA) where: Base-Base interactions energy: -1125.768 where: short stacking energy: -488.270 Base-Backbone interact. energy: -2.826 local terms energy: -504.963907 where: bonds (distance) C4'-P energy: -105.718 bonds (distance) P-C4' energy: -99.881 flat angles C4'-P-C4' energy: -106.163 flat angles P-C4'-P energy: -72.179 tors. eta vs tors. theta energy: -121.023 Dist. restrs. and SS energy: 31.012 (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: 3 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -1530.279770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.279770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.588414 (E_RNA) where: Base-Base interactions energy: -1082.905 where: short stacking energy: -471.488 Base-Backbone interact. energy: 1.186 local terms energy: -462.869696 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -79.787 flat angles C4'-P-C4' energy: -113.898 flat angles P-C4'-P energy: -73.724 tors. eta vs tors. theta energy: -117.928 Dist. restrs. and SS energy: 14.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -1412.261037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.261037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.300469 (E_RNA) where: Base-Base interactions energy: -997.613 where: short stacking energy: -419.601 Base-Backbone interact. energy: -1.610 local terms energy: -443.077621 where: bonds (distance) C4'-P energy: -88.591 bonds (distance) P-C4' energy: -95.400 flat angles C4'-P-C4' energy: -103.800 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -94.900 Dist. restrs. and SS energy: 30.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -1303.211448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.211448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.238830 (E_RNA) where: Base-Base interactions energy: -910.903 where: short stacking energy: -365.170 Base-Backbone interact. energy: -3.215 local terms energy: -405.120574 where: bonds (distance) C4'-P energy: -87.201 bonds (distance) P-C4' energy: -82.302 flat angles C4'-P-C4' energy: -96.998 flat angles P-C4'-P energy: -59.990 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1133.936018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.936018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.884172 (E_RNA) where: Base-Base interactions energy: -805.965 where: short stacking energy: -326.793 Base-Backbone interact. energy: 0.489 local terms energy: -368.408533 where: bonds (distance) C4'-P energy: -72.895 bonds (distance) P-C4' energy: -84.350 flat angles C4'-P-C4' energy: -105.187 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 39.948 (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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1872.206891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.206891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.999954 (E_RNA) where: Base-Base interactions energy: -1330.426 where: short stacking energy: -543.029 Base-Backbone interact. energy: 4.073 local terms energy: -554.647257 where: bonds (distance) C4'-P energy: -104.400 bonds (distance) P-C4' energy: -121.684 flat angles C4'-P-C4' energy: -116.278 flat angles P-C4'-P energy: -79.201 tors. eta vs tors. theta energy: -133.084 Dist. restrs. and SS energy: 8.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -1733.091261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.091261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.972272 (E_RNA) where: Base-Base interactions energy: -1204.872 where: short stacking energy: -507.131 Base-Backbone interact. energy: -1.997 local terms energy: -543.103416 where: bonds (distance) C4'-P energy: -113.656 bonds (distance) P-C4' energy: -96.807 flat angles C4'-P-C4' energy: -128.329 flat angles P-C4'-P energy: -73.622 tors. eta vs tors. theta energy: -130.690 Dist. restrs. and SS energy: 16.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -1690.127503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.127503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.881389 (E_RNA) where: Base-Base interactions energy: -1187.506 where: short stacking energy: -513.505 Base-Backbone interact. energy: -0.371 local terms energy: -516.004801 where: bonds (distance) C4'-P energy: -97.375 bonds (distance) P-C4' energy: -101.836 flat angles C4'-P-C4' energy: -116.746 flat angles P-C4'-P energy: -77.146 tors. eta vs tors. theta energy: -122.902 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -1606.702722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.702722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.023546 (E_RNA) where: Base-Base interactions energy: -1146.427 where: short stacking energy: -494.438 Base-Backbone interact. energy: 2.278 local terms energy: -491.874876 where: bonds (distance) C4'-P energy: -95.395 bonds (distance) P-C4' energy: -96.130 flat angles C4'-P-C4' energy: -111.325 flat angles P-C4'-P energy: -70.229 tors. eta vs tors. theta energy: -118.797 Dist. restrs. and SS energy: 29.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -1520.765988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.765988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.264125 (E_RNA) where: Base-Base interactions energy: -1074.075 where: short stacking energy: -464.484 Base-Backbone interact. energy: -1.612 local terms energy: -461.576765 where: bonds (distance) C4'-P energy: -98.994 bonds (distance) P-C4' energy: -92.402 flat angles C4'-P-C4' energy: -95.589 flat angles P-C4'-P energy: -70.041 tors. eta vs tors. theta energy: -104.550 Dist. restrs. and SS energy: 16.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -1399.346533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.346533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.630464 (E_RNA) where: Base-Base interactions energy: -1006.927 where: short stacking energy: -436.520 Base-Backbone interact. energy: 3.094 local terms energy: -430.796761 where: bonds (distance) C4'-P energy: -81.277 bonds (distance) P-C4' energy: -89.942 flat angles C4'-P-C4' energy: -99.369 flat angles P-C4'-P energy: -58.227 tors. eta vs tors. theta energy: -101.982 Dist. restrs. and SS energy: 35.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -1275.725163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.725163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.063340 (E_RNA) where: Base-Base interactions energy: -893.598 where: short stacking energy: -363.141 Base-Backbone interact. energy: 2.044 local terms energy: -411.509013 where: bonds (distance) C4'-P energy: -77.143 bonds (distance) P-C4' energy: -100.779 flat angles C4'-P-C4' energy: -90.386 flat angles P-C4'-P energy: -69.902 tors. eta vs tors. theta energy: -73.299 Dist. restrs. and SS energy: 27.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1138.303330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.303330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.278116 (E_RNA) where: Base-Base interactions energy: -833.459 where: short stacking energy: -358.451 Base-Backbone interact. energy: -2.147 local terms energy: -346.671246 where: bonds (distance) C4'-P energy: -76.553 bonds (distance) P-C4' energy: -87.101 flat angles C4'-P-C4' energy: -84.677 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 43.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1854.172321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.172321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.340468 (E_RNA) where: Base-Base interactions energy: -1327.326 where: short stacking energy: -546.276 Base-Backbone interact. energy: 7.341 local terms energy: -542.354729 where: bonds (distance) C4'-P energy: -115.889 bonds (distance) P-C4' energy: -107.995 flat angles C4'-P-C4' energy: -115.431 flat angles P-C4'-P energy: -68.977 tors. eta vs tors. theta energy: -134.063 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -1785.634669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.634669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.186972 (E_RNA) where: Base-Base interactions energy: -1251.978 where: short stacking energy: -537.926 Base-Backbone interact. energy: 0.842 local terms energy: -548.050848 where: bonds (distance) C4'-P energy: -108.945 bonds (distance) P-C4' energy: -113.613 flat angles C4'-P-C4' energy: -122.280 flat angles P-C4'-P energy: -75.398 tors. eta vs tors. theta energy: -127.815 Dist. restrs. and SS energy: 13.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -1691.280020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.280020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.940348 (E_RNA) where: Base-Base interactions energy: -1204.245 where: short stacking energy: -522.800 Base-Backbone interact. energy: -1.136 local terms energy: -499.559479 where: bonds (distance) C4'-P energy: -78.609 bonds (distance) P-C4' energy: -108.213 flat angles C4'-P-C4' energy: -114.736 flat angles P-C4'-P energy: -68.924 tors. eta vs tors. theta energy: -129.077 Dist. restrs. and SS energy: 13.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -1584.825251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.825251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.300339 (E_RNA) where: Base-Base interactions energy: -1124.072 where: short stacking energy: -480.865 Base-Backbone interact. energy: -1.114 local terms energy: -491.114646 where: bonds (distance) C4'-P energy: -110.664 bonds (distance) P-C4' energy: -91.543 flat angles C4'-P-C4' energy: -108.317 flat angles P-C4'-P energy: -67.221 tors. eta vs tors. theta energy: -113.371 Dist. restrs. and SS energy: 31.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -1541.242152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.242152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.488125 (E_RNA) where: Base-Base interactions energy: -1075.158 where: short stacking energy: -449.676 Base-Backbone interact. energy: 0.084 local terms energy: -484.413751 where: bonds (distance) C4'-P energy: -103.842 bonds (distance) P-C4' energy: -100.988 flat angles C4'-P-C4' energy: -114.828 flat angles P-C4'-P energy: -63.280 tors. eta vs tors. theta energy: -101.475 Dist. restrs. and SS energy: 18.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -1407.412936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.412936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.557647 (E_RNA) where: Base-Base interactions energy: -1020.617 where: short stacking energy: -426.295 Base-Backbone interact. energy: -2.366 local terms energy: -405.574644 where: bonds (distance) C4'-P energy: -78.870 bonds (distance) P-C4' energy: -80.045 flat angles C4'-P-C4' energy: -107.531 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -84.950 Dist. restrs. and SS energy: 21.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -1238.191896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.191896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.942721 (E_RNA) where: Base-Base interactions energy: -859.587 where: short stacking energy: -365.444 Base-Backbone interact. energy: -1.566 local terms energy: -409.789537 where: bonds (distance) C4'-P energy: -79.930 bonds (distance) P-C4' energy: -103.069 flat angles C4'-P-C4' energy: -94.697 flat angles P-C4'-P energy: -62.048 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: 32.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1234.871412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.871412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.050422 (E_RNA) where: Base-Base interactions energy: -870.764 where: short stacking energy: -392.606 Base-Backbone interact. energy: -2.750 local terms energy: -398.536966 where: bonds (distance) C4'-P energy: -86.284 bonds (distance) P-C4' energy: -110.360 flat angles C4'-P-C4' energy: -80.144 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 37.179 (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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1855.870388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.870388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.186030 (E_RNA) where: Base-Base interactions energy: -1316.700 where: short stacking energy: -536.511 Base-Backbone interact. energy: 3.634 local terms energy: -549.119472 where: bonds (distance) C4'-P energy: -116.182 bonds (distance) P-C4' energy: -110.113 flat angles C4'-P-C4' energy: -116.651 flat angles P-C4'-P energy: -73.549 tors. eta vs tors. theta energy: -132.624 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -1786.384359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.384359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.521834 (E_RNA) where: Base-Base interactions energy: -1274.120 where: short stacking energy: -569.139 Base-Backbone interact. energy: -3.457 local terms energy: -520.945397 where: bonds (distance) C4'-P energy: -92.698 bonds (distance) P-C4' energy: -99.303 flat angles C4'-P-C4' energy: -113.406 flat angles P-C4'-P energy: -74.160 tors. eta vs tors. theta energy: -141.379 Dist. restrs. and SS energy: 12.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -1654.953230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.953230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.911149 (E_RNA) where: Base-Base interactions energy: -1163.012 where: short stacking energy: -483.864 Base-Backbone interact. energy: -4.243 local terms energy: -505.656615 where: bonds (distance) C4'-P energy: -107.900 bonds (distance) P-C4' energy: -110.531 flat angles C4'-P-C4' energy: -121.524 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -111.858 Dist. restrs. and SS energy: 17.958 (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: 91 Temperature: 1.092857 Total energy: -1583.735690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.735690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.068819 (E_RNA) where: Base-Base interactions energy: -1137.443 where: short stacking energy: -489.428 Base-Backbone interact. energy: -1.419 local terms energy: -479.207398 where: bonds (distance) C4'-P energy: -96.095 bonds (distance) P-C4' energy: -89.018 flat angles C4'-P-C4' energy: -114.633 flat angles P-C4'-P energy: -65.376 tors. eta vs tors. theta energy: -114.085 Dist. restrs. and SS energy: 34.333 (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: 3 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -1446.853349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.853349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.440336 (E_RNA) where: Base-Base interactions energy: -1008.453 where: short stacking energy: -418.251 Base-Backbone interact. energy: -0.615 local terms energy: -456.372530 where: bonds (distance) C4'-P energy: -93.032 bonds (distance) P-C4' energy: -100.193 flat angles C4'-P-C4' energy: -92.003 flat angles P-C4'-P energy: -64.879 tors. eta vs tors. theta energy: -106.265 Dist. restrs. and SS energy: 18.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -1397.700799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.700799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.668097 (E_RNA) where: Base-Base interactions energy: -1009.074 where: short stacking energy: -395.862 Base-Backbone interact. energy: 2.172 local terms energy: -413.766781 where: bonds (distance) C4'-P energy: -98.034 bonds (distance) P-C4' energy: -98.325 flat angles C4'-P-C4' energy: -75.598 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -95.211 Dist. restrs. and SS energy: 22.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -1223.772234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.772234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.062813 (E_RNA) where: Base-Base interactions energy: -883.226 where: short stacking energy: -345.605 Base-Backbone interact. energy: -1.932 local terms energy: -370.904877 where: bonds (distance) C4'-P energy: -89.049 bonds (distance) P-C4' energy: -85.453 flat angles C4'-P-C4' energy: -80.928 flat angles P-C4'-P energy: -51.785 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 32.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1174.259504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.259504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.060041 (E_RNA) where: Base-Base interactions energy: -847.858 where: short stacking energy: -342.679 Base-Backbone interact. energy: 0.391 local terms energy: -358.593926 where: bonds (distance) C4'-P energy: -72.118 bonds (distance) P-C4' energy: -96.252 flat angles C4'-P-C4' energy: -92.074 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 31.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1861.595398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.595398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.142021 (E_RNA) where: Base-Base interactions energy: -1310.814 where: short stacking energy: -514.583 Base-Backbone interact. energy: -0.929 local terms energy: -558.398801 where: bonds (distance) C4'-P energy: -114.301 bonds (distance) P-C4' energy: -122.099 flat angles C4'-P-C4' energy: -116.908 flat angles P-C4'-P energy: -71.238 tors. eta vs tors. theta energy: -133.852 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -1761.820121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.820121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.662808 (E_RNA) where: Base-Base interactions energy: -1228.827 where: short stacking energy: -557.848 Base-Backbone interact. energy: -3.476 local terms energy: -549.360220 where: bonds (distance) C4'-P energy: -107.572 bonds (distance) P-C4' energy: -106.779 flat angles C4'-P-C4' energy: -122.837 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -136.423 Dist. restrs. and SS energy: 19.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -1662.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.624599 (E_RNA) where: Base-Base interactions energy: -1170.430 where: short stacking energy: -485.790 Base-Backbone interact. energy: 1.158 local terms energy: -505.352204 where: bonds (distance) C4'-P energy: -101.937 bonds (distance) P-C4' energy: -100.007 flat angles C4'-P-C4' energy: -122.446 flat angles P-C4'-P energy: -70.352 tors. eta vs tors. theta energy: -110.610 Dist. restrs. and SS energy: 12.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -1572.434651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.434651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.470959 (E_RNA) where: Base-Base interactions energy: -1124.795 where: short stacking energy: -476.247 Base-Backbone interact. energy: 0.437 local terms energy: -484.112948 where: bonds (distance) C4'-P energy: -92.938 bonds (distance) P-C4' energy: -93.703 flat angles C4'-P-C4' energy: -113.122 flat angles P-C4'-P energy: -70.351 tors. eta vs tors. theta energy: -113.999 Dist. restrs. and SS energy: 36.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -1448.261142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.261142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.439201 (E_RNA) where: Base-Base interactions energy: -1010.503 where: short stacking energy: -409.452 Base-Backbone interact. energy: 0.258 local terms energy: -455.193693 where: bonds (distance) C4'-P energy: -91.711 bonds (distance) P-C4' energy: -107.134 flat angles C4'-P-C4' energy: -101.907 flat angles P-C4'-P energy: -64.702 tors. eta vs tors. theta energy: -89.740 Dist. restrs. and SS energy: 17.178 (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: 8 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -1434.540370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.540370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.560019 (E_RNA) where: Base-Base interactions energy: -1029.594 where: short stacking energy: -427.195 Base-Backbone interact. energy: -1.545 local terms energy: -422.421635 where: bonds (distance) C4'-P energy: -91.228 bonds (distance) P-C4' energy: -81.069 flat angles C4'-P-C4' energy: -90.941 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -102.358 Dist. restrs. and SS energy: 19.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -1277.908440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.908440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.787801 (E_RNA) where: Base-Base interactions energy: -918.297 where: short stacking energy: -392.411 Base-Backbone interact. energy: -1.154 local terms energy: -387.336856 where: bonds (distance) C4'-P energy: -77.984 bonds (distance) P-C4' energy: -81.139 flat angles C4'-P-C4' energy: -85.010 flat angles P-C4'-P energy: -59.758 tors. eta vs tors. theta energy: -83.445 Dist. restrs. and SS energy: 28.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1240.767012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.767012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.998410 (E_RNA) where: Base-Base interactions energy: -829.791 where: short stacking energy: -365.302 Base-Backbone interact. energy: 0.645 local terms energy: -439.852818 where: bonds (distance) C4'-P energy: -93.550 bonds (distance) P-C4' energy: -98.705 flat angles C4'-P-C4' energy: -112.671 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 28.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1850.162902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.162902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.976655 (E_RNA) where: Base-Base interactions energy: -1311.690 where: short stacking energy: -504.227 Base-Backbone interact. energy: -0.551 local terms energy: -544.735365 where: bonds (distance) C4'-P energy: -103.355 bonds (distance) P-C4' energy: -119.786 flat angles C4'-P-C4' energy: -114.416 flat angles P-C4'-P energy: -74.052 tors. eta vs tors. theta energy: -133.127 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -1757.185938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.185938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.241553 (E_RNA) where: Base-Base interactions energy: -1237.245 where: short stacking energy: -541.462 Base-Backbone interact. energy: -3.184 local terms energy: -530.812458 where: bonds (distance) C4'-P energy: -98.601 bonds (distance) P-C4' energy: -113.999 flat angles C4'-P-C4' energy: -112.669 flat angles P-C4'-P energy: -69.637 tors. eta vs tors. theta energy: -135.906 Dist. restrs. and SS energy: 14.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -1733.791042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.791042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.441152 (E_RNA) where: Base-Base interactions energy: -1224.031 where: short stacking energy: -532.978 Base-Backbone interact. energy: -0.820 local terms energy: -522.590090 where: bonds (distance) C4'-P energy: -111.604 bonds (distance) P-C4' energy: -100.804 flat angles C4'-P-C4' energy: -117.940 flat angles P-C4'-P energy: -59.117 tors. eta vs tors. theta energy: -133.125 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: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -1590.866597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.866597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.941891 (E_RNA) where: Base-Base interactions energy: -1152.260 where: short stacking energy: -494.152 Base-Backbone interact. energy: 0.095 local terms energy: -470.776475 where: bonds (distance) C4'-P energy: -82.106 bonds (distance) P-C4' energy: -95.240 flat angles C4'-P-C4' energy: -104.314 flat angles P-C4'-P energy: -77.254 tors. eta vs tors. theta energy: -111.864 Dist. restrs. and SS energy: 32.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -1522.762360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.762360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.260663 (E_RNA) where: Base-Base interactions energy: -1090.879 where: short stacking energy: -457.219 Base-Backbone interact. energy: -0.720 local terms energy: -443.661690 where: bonds (distance) C4'-P energy: -93.899 bonds (distance) P-C4' energy: -82.109 flat angles C4'-P-C4' energy: -98.361 flat angles P-C4'-P energy: -68.497 tors. eta vs tors. theta energy: -100.795 Dist. restrs. and SS energy: 12.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -1470.445927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.445927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.334267 (E_RNA) where: Base-Base interactions energy: -1062.111 where: short stacking energy: -447.474 Base-Backbone interact. energy: 9.333 local terms energy: -438.556654 where: bonds (distance) C4'-P energy: -89.704 bonds (distance) P-C4' energy: -90.201 flat angles C4'-P-C4' energy: -91.605 flat angles P-C4'-P energy: -55.217 tors. eta vs tors. theta energy: -111.830 Dist. restrs. and SS energy: 20.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -1281.419266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.419266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.225390 (E_RNA) where: Base-Base interactions energy: -889.904 where: short stacking energy: -377.101 Base-Backbone interact. energy: 1.397 local terms energy: -425.718162 where: bonds (distance) C4'-P energy: -82.991 bonds (distance) P-C4' energy: -112.221 flat angles C4'-P-C4' energy: -96.800 flat angles P-C4'-P energy: -60.892 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: 32.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1233.218691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.218691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.203155 (E_RNA) where: Base-Base interactions energy: -871.927 where: short stacking energy: -353.787 Base-Backbone interact. energy: -1.038 local terms energy: -384.237903 where: bonds (distance) C4'-P energy: -88.450 bonds (distance) P-C4' energy: -90.015 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -63.378 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 23.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1853.674602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.674602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.986958 (E_RNA) where: Base-Base interactions energy: -1338.033 where: short stacking energy: -540.252 Base-Backbone interact. energy: 2.123 local terms energy: -527.076483 where: bonds (distance) C4'-P energy: -113.510 bonds (distance) P-C4' energy: -100.919 flat angles C4'-P-C4' energy: -118.725 flat angles P-C4'-P energy: -64.516 tors. eta vs tors. theta energy: -129.406 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -1757.434990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.434990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.439352 (E_RNA) where: Base-Base interactions energy: -1225.472 where: short stacking energy: -518.822 Base-Backbone interact. energy: -1.254 local terms energy: -547.712869 where: bonds (distance) C4'-P energy: -112.686 bonds (distance) P-C4' energy: -105.326 flat angles C4'-P-C4' energy: -122.851 flat angles P-C4'-P energy: -78.596 tors. eta vs tors. theta energy: -128.253 Dist. restrs. and SS energy: 17.004 (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: 6 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -1698.891990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.891990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.670099 (E_RNA) where: Base-Base interactions energy: -1230.757 where: short stacking energy: -529.735 Base-Backbone interact. energy: -1.198 local terms energy: -484.714805 where: bonds (distance) C4'-P energy: -87.003 bonds (distance) P-C4' energy: -90.133 flat angles C4'-P-C4' energy: -115.677 flat angles P-C4'-P energy: -69.239 tors. eta vs tors. theta energy: -122.662 Dist. restrs. and SS energy: 17.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -1576.852486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.852486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.696137 (E_RNA) where: Base-Base interactions energy: -1114.077 where: short stacking energy: -505.710 Base-Backbone interact. energy: -0.168 local terms energy: -496.451138 where: bonds (distance) C4'-P energy: -100.794 bonds (distance) P-C4' energy: -94.295 flat angles C4'-P-C4' energy: -107.437 flat angles P-C4'-P energy: -71.836 tors. eta vs tors. theta energy: -122.090 Dist. restrs. and SS energy: 33.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -1515.462081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.462081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.484498 (E_RNA) where: Base-Base interactions energy: -1072.834 where: short stacking energy: -467.147 Base-Backbone interact. energy: 6.184 local terms energy: -466.835066 where: bonds (distance) C4'-P energy: -85.982 bonds (distance) P-C4' energy: -97.820 flat angles C4'-P-C4' energy: -107.894 flat angles P-C4'-P energy: -68.480 tors. eta vs tors. theta energy: -106.659 Dist. restrs. and SS energy: 18.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -1449.185399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.185399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.872380 (E_RNA) where: Base-Base interactions energy: -1038.936 where: short stacking energy: -417.367 Base-Backbone interact. energy: -0.584 local terms energy: -435.351993 where: bonds (distance) C4'-P energy: -75.573 bonds (distance) P-C4' energy: -107.551 flat angles C4'-P-C4' energy: -105.824 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -94.235 Dist. restrs. and SS energy: 25.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -1299.518031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.518031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.491629 (E_RNA) where: Base-Base interactions energy: -919.119 where: short stacking energy: -383.941 Base-Backbone interact. energy: 5.820 local terms energy: -406.192575 where: bonds (distance) C4'-P energy: -85.157 bonds (distance) P-C4' energy: -89.422 flat angles C4'-P-C4' energy: -91.642 flat angles P-C4'-P energy: -67.797 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: 19.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1219.708005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.708005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.681896 (E_RNA) where: Base-Base interactions energy: -877.845 where: short stacking energy: -356.740 Base-Backbone interact. energy: -0.078 local terms energy: -385.758484 where: bonds (distance) C4'-P energy: -93.629 bonds (distance) P-C4' energy: -76.192 flat angles C4'-P-C4' energy: -100.067 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -66.842 Dist. restrs. and SS energy: 43.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1884.647281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.647281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.330673 (E_RNA) where: Base-Base interactions energy: -1335.930 where: short stacking energy: -541.601 Base-Backbone interact. energy: 3.456 local terms energy: -562.856789 where: bonds (distance) C4'-P energy: -112.804 bonds (distance) P-C4' energy: -122.203 flat angles C4'-P-C4' energy: -133.951 flat angles P-C4'-P energy: -67.923 tors. eta vs tors. theta energy: -125.976 Dist. restrs. and SS energy: 10.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -1772.603042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.756297 (E_RNA) where: Base-Base interactions energy: -1259.989 where: short stacking energy: -547.618 Base-Backbone interact. energy: -0.624 local terms energy: -527.143533 where: bonds (distance) C4'-P energy: -103.674 bonds (distance) P-C4' energy: -106.462 flat angles C4'-P-C4' energy: -116.203 flat angles P-C4'-P energy: -66.955 tors. eta vs tors. theta energy: -133.849 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: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -1678.559928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.559928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.816051 (E_RNA) where: Base-Base interactions energy: -1178.028 where: short stacking energy: -524.411 Base-Backbone interact. energy: -2.565 local terms energy: -515.222812 where: bonds (distance) C4'-P energy: -95.381 bonds (distance) P-C4' energy: -110.540 flat angles C4'-P-C4' energy: -121.636 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -124.753 Dist. restrs. and SS energy: 17.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -1542.923155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.923155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.019464 (E_RNA) where: Base-Base interactions energy: -1108.361 where: short stacking energy: -451.201 Base-Backbone interact. energy: 3.925 local terms energy: -447.583435 where: bonds (distance) C4'-P energy: -80.555 bonds (distance) P-C4' energy: -101.744 flat angles C4'-P-C4' energy: -108.433 flat angles P-C4'-P energy: -56.922 tors. eta vs tors. theta energy: -99.930 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -1577.279126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.279126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.696070 (E_RNA) where: Base-Base interactions energy: -1131.544 where: short stacking energy: -513.328 Base-Backbone interact. energy: 2.690 local terms energy: -479.841785 where: bonds (distance) C4'-P energy: -80.630 bonds (distance) P-C4' energy: -93.453 flat angles C4'-P-C4' energy: -110.681 flat angles P-C4'-P energy: -67.230 tors. eta vs tors. theta energy: -127.848 Dist. restrs. and SS energy: 31.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -1489.469551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.469551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.224625 (E_RNA) where: Base-Base interactions energy: -1072.810 where: short stacking energy: -436.278 Base-Backbone interact. energy: -5.493 local terms energy: -439.922383 where: bonds (distance) C4'-P energy: -88.056 bonds (distance) P-C4' energy: -91.255 flat angles C4'-P-C4' energy: -97.206 flat angles P-C4'-P energy: -60.140 tors. eta vs tors. theta energy: -103.266 Dist. restrs. and SS energy: 28.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -1321.293977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.293977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.150223 (E_RNA) where: Base-Base interactions energy: -936.650 where: short stacking energy: -389.965 Base-Backbone interact. energy: -0.483 local terms energy: -408.017138 where: bonds (distance) C4'-P energy: -87.371 bonds (distance) P-C4' energy: -91.604 flat angles C4'-P-C4' energy: -92.544 flat angles P-C4'-P energy: -52.673 tors. eta vs tors. theta energy: -83.824 Dist. restrs. and SS energy: 23.856 (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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1185.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.503360 (E_RNA) where: Base-Base interactions energy: -849.714 where: short stacking energy: -366.766 Base-Backbone interact. energy: 5.519 local terms energy: -383.308394 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -93.970 flat angles C4'-P-C4' energy: -86.334 flat angles P-C4'-P energy: -63.671 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 41.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1877.490433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.490433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.385032 (E_RNA) where: Base-Base interactions energy: -1333.564 where: short stacking energy: -537.496 Base-Backbone interact. energy: 0.497 local terms energy: -552.318530 where: bonds (distance) C4'-P energy: -116.392 bonds (distance) P-C4' energy: -114.090 flat angles C4'-P-C4' energy: -120.342 flat angles P-C4'-P energy: -68.258 tors. eta vs tors. theta energy: -133.236 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -1780.188289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.188289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.304669 (E_RNA) where: Base-Base interactions energy: -1260.876 where: short stacking energy: -561.710 Base-Backbone interact. energy: -1.710 local terms energy: -538.718760 where: bonds (distance) C4'-P energy: -106.128 bonds (distance) P-C4' energy: -104.956 flat angles C4'-P-C4' energy: -116.149 flat angles P-C4'-P energy: -72.224 tors. eta vs tors. theta energy: -139.261 Dist. restrs. and SS energy: 21.116 (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: 96 Temperature: 1.028571 Total energy: -1752.513972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.513972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.937343 (E_RNA) where: Base-Base interactions energy: -1215.280 where: short stacking energy: -532.465 Base-Backbone interact. energy: -1.542 local terms energy: -550.114842 where: bonds (distance) C4'-P energy: -111.161 bonds (distance) P-C4' energy: -103.088 flat angles C4'-P-C4' energy: -120.559 flat angles P-C4'-P energy: -79.567 tors. eta vs tors. theta energy: -135.740 Dist. restrs. and SS energy: 14.423 (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: 3 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -1577.332988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.332988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.337474 (E_RNA) where: Base-Base interactions energy: -1096.769 where: short stacking energy: -460.503 Base-Backbone interact. energy: 4.071 local terms energy: -496.639844 where: bonds (distance) C4'-P energy: -103.081 bonds (distance) P-C4' energy: -122.493 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -69.886 tors. eta vs tors. theta energy: -102.607 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -1531.210382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.210382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.210062 (E_RNA) where: Base-Base interactions energy: -1093.011 where: short stacking energy: -477.595 Base-Backbone interact. energy: -1.546 local terms energy: -474.652920 where: bonds (distance) C4'-P energy: -92.311 bonds (distance) P-C4' energy: -105.825 flat angles C4'-P-C4' energy: -104.718 flat angles P-C4'-P energy: -58.496 tors. eta vs tors. theta energy: -113.303 Dist. restrs. and SS energy: 38.000 (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: 8 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -1460.114911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.114911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.029540 (E_RNA) where: Base-Base interactions energy: -1047.504 where: short stacking energy: -410.581 Base-Backbone interact. energy: -2.966 local terms energy: -438.560242 where: bonds (distance) C4'-P energy: -86.825 bonds (distance) P-C4' energy: -110.254 flat angles C4'-P-C4' energy: -94.129 flat angles P-C4'-P energy: -58.636 tors. eta vs tors. theta energy: -88.716 Dist. restrs. and SS energy: 28.915 (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: 5 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -1385.005360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.005360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.420732 (E_RNA) where: Base-Base interactions energy: -954.392 where: short stacking energy: -382.768 Base-Backbone interact. energy: 2.451 local terms energy: -460.479767 where: bonds (distance) C4'-P energy: -103.380 bonds (distance) P-C4' energy: -101.074 flat angles C4'-P-C4' energy: -93.783 flat angles P-C4'-P energy: -65.384 tors. eta vs tors. theta energy: -96.858 Dist. restrs. and SS energy: 27.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1196.991964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.991964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.484042 (E_RNA) where: Base-Base interactions energy: -854.067 where: short stacking energy: -353.002 Base-Backbone interact. energy: -1.728 local terms energy: -370.689070 where: bonds (distance) C4'-P energy: -80.273 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -80.355 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: 29.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1889.125182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.125182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.427513 (E_RNA) where: Base-Base interactions energy: -1350.409 where: short stacking energy: -542.796 Base-Backbone interact. energy: 1.746 local terms energy: -548.764472 where: bonds (distance) C4'-P energy: -110.188 bonds (distance) P-C4' energy: -120.815 flat angles C4'-P-C4' energy: -118.838 flat angles P-C4'-P energy: -58.220 tors. eta vs tors. theta energy: -140.703 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -1809.372896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.372896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.729111 (E_RNA) where: Base-Base interactions energy: -1287.693 where: short stacking energy: -558.239 Base-Backbone interact. energy: -1.848 local terms energy: -531.188108 where: bonds (distance) C4'-P energy: -104.484 bonds (distance) P-C4' energy: -101.325 flat angles C4'-P-C4' energy: -117.104 flat angles P-C4'-P energy: -70.972 tors. eta vs tors. theta energy: -137.303 Dist. restrs. and SS energy: 11.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -1725.886138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.886138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.628668 (E_RNA) where: Base-Base interactions energy: -1214.079 where: short stacking energy: -503.298 Base-Backbone interact. energy: -1.481 local terms energy: -522.068261 where: bonds (distance) C4'-P energy: -97.241 bonds (distance) P-C4' energy: -119.952 flat angles C4'-P-C4' energy: -113.541 flat angles P-C4'-P energy: -70.077 tors. eta vs tors. theta energy: -121.258 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -1578.518224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.518224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.785780 (E_RNA) where: Base-Base interactions energy: -1097.517 where: short stacking energy: -462.367 Base-Backbone interact. energy: 4.062 local terms energy: -497.331348 where: bonds (distance) C4'-P energy: -104.355 bonds (distance) P-C4' energy: -121.715 flat angles C4'-P-C4' energy: -99.119 flat angles P-C4'-P energy: -69.669 tors. eta vs tors. theta energy: -102.474 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -1528.715404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.715404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.365233 (E_RNA) where: Base-Base interactions energy: -1072.015 where: short stacking energy: -460.370 Base-Backbone interact. energy: 0.977 local terms energy: -495.327179 where: bonds (distance) C4'-P energy: -102.469 bonds (distance) P-C4' energy: -101.878 flat angles C4'-P-C4' energy: -108.819 flat angles P-C4'-P energy: -59.541 tors. eta vs tors. theta energy: -122.620 Dist. restrs. and SS energy: 37.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -1426.165240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.165240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.038010 (E_RNA) where: Base-Base interactions energy: -1019.436 where: short stacking energy: -419.542 Base-Backbone interact. energy: -1.491 local terms energy: -429.111345 where: bonds (distance) C4'-P energy: -100.039 bonds (distance) P-C4' energy: -94.350 flat angles C4'-P-C4' energy: -100.475 flat angles P-C4'-P energy: -46.394 tors. eta vs tors. theta energy: -87.853 Dist. restrs. and SS energy: 23.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -1347.883109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.883109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.647771 (E_RNA) where: Base-Base interactions energy: -973.836 where: short stacking energy: -400.970 Base-Backbone interact. energy: -0.889 local terms energy: -390.922836 where: bonds (distance) C4'-P energy: -79.462 bonds (distance) P-C4' energy: -79.969 flat angles C4'-P-C4' energy: -96.877 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -84.846 Dist. restrs. and SS energy: 17.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1235.323300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.323300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.310476 (E_RNA) where: Base-Base interactions energy: -875.263 where: short stacking energy: -373.964 Base-Backbone interact. energy: 5.136 local terms energy: -392.182852 where: bonds (distance) C4'-P energy: -78.777 bonds (distance) P-C4' energy: -95.343 flat angles C4'-P-C4' energy: -104.709 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 26.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1912.465701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.465701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.559915 (E_RNA) where: Base-Base interactions energy: -1361.130 where: short stacking energy: -548.424 Base-Backbone interact. energy: -0.283 local terms energy: -560.146397 where: bonds (distance) C4'-P energy: -117.521 bonds (distance) P-C4' energy: -120.243 flat angles C4'-P-C4' energy: -120.365 flat angles P-C4'-P energy: -65.087 tors. eta vs tors. theta energy: -136.930 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -1813.023737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.023737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.005787 (E_RNA) where: Base-Base interactions energy: -1283.861 where: short stacking energy: -565.513 Base-Backbone interact. energy: -4.137 local terms energy: -537.007142 where: bonds (distance) C4'-P energy: -111.375 bonds (distance) P-C4' energy: -96.983 flat angles C4'-P-C4' energy: -127.082 flat angles P-C4'-P energy: -65.789 tors. eta vs tors. theta energy: -135.778 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -1699.786772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.786772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.127971 (E_RNA) where: Base-Base interactions energy: -1215.922 where: short stacking energy: -533.672 Base-Backbone interact. energy: -3.348 local terms energy: -493.858258 where: bonds (distance) C4'-P energy: -102.230 bonds (distance) P-C4' energy: -96.695 flat angles C4'-P-C4' energy: -108.345 flat angles P-C4'-P energy: -60.103 tors. eta vs tors. theta energy: -126.485 Dist. restrs. and SS energy: 13.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -1597.304835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.304835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.948813 (E_RNA) where: Base-Base interactions energy: -1126.404 where: short stacking energy: -469.841 Base-Backbone interact. energy: -1.593 local terms energy: -484.951656 where: bonds (distance) C4'-P energy: -93.006 bonds (distance) P-C4' energy: -101.565 flat angles C4'-P-C4' energy: -106.125 flat angles P-C4'-P energy: -75.218 tors. eta vs tors. theta energy: -109.038 Dist. restrs. and SS energy: 15.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -1547.923492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.923492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.273222 (E_RNA) where: Base-Base interactions energy: -1088.595 where: short stacking energy: -467.688 Base-Backbone interact. energy: 1.855 local terms energy: -499.533297 where: bonds (distance) C4'-P energy: -103.270 bonds (distance) P-C4' energy: -92.082 flat angles C4'-P-C4' energy: -107.326 flat angles P-C4'-P energy: -76.012 tors. eta vs tors. theta energy: -120.844 Dist. restrs. and SS energy: 38.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -1410.028367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.028367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.950639 (E_RNA) where: Base-Base interactions energy: -996.038 where: short stacking energy: -414.131 Base-Backbone interact. energy: 0.409 local terms energy: -438.322118 where: bonds (distance) C4'-P energy: -101.368 bonds (distance) P-C4' energy: -102.660 flat angles C4'-P-C4' energy: -94.831 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -97.940 Dist. restrs. and SS energy: 23.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -1349.195467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.195467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.907336 (E_RNA) where: Base-Base interactions energy: -975.753 where: short stacking energy: -404.213 Base-Backbone interact. energy: 1.278 local terms energy: -395.433077 where: bonds (distance) C4'-P energy: -89.035 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -94.295 flat angles P-C4'-P energy: -53.349 tors. eta vs tors. theta energy: -89.577 Dist. restrs. and SS energy: 20.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1183.268673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.268673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.008835 (E_RNA) where: Base-Base interactions energy: -811.771 where: short stacking energy: -351.972 Base-Backbone interact. energy: 1.977 local terms energy: -406.215089 where: bonds (distance) C4'-P energy: -95.451 bonds (distance) P-C4' energy: -100.686 flat angles C4'-P-C4' energy: -79.330 flat angles P-C4'-P energy: -53.259 tors. eta vs tors. theta energy: -77.489 Dist. restrs. and SS energy: 32.740 (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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1870.316752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.316752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.398873 (E_RNA) where: Base-Base interactions energy: -1332.705 where: short stacking energy: -550.625 Base-Backbone interact. energy: 1.087 local terms energy: -550.780743 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -112.437 flat angles C4'-P-C4' energy: -122.902 flat angles P-C4'-P energy: -65.670 tors. eta vs tors. theta energy: -133.849 Dist. restrs. and SS energy: 12.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -1780.665472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.665472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.514033 (E_RNA) where: Base-Base interactions energy: -1254.064 where: short stacking energy: -546.801 Base-Backbone interact. energy: -1.205 local terms energy: -540.244787 where: bonds (distance) C4'-P energy: -105.801 bonds (distance) P-C4' energy: -106.446 flat angles C4'-P-C4' energy: -119.874 flat angles P-C4'-P energy: -74.645 tors. eta vs tors. theta energy: -133.479 Dist. restrs. and SS energy: 14.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -1688.038873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.038873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.512582 (E_RNA) where: Base-Base interactions energy: -1191.634 where: short stacking energy: -506.698 Base-Backbone interact. energy: -1.327 local terms energy: -510.551104 where: bonds (distance) C4'-P energy: -102.635 bonds (distance) P-C4' energy: -112.780 flat angles C4'-P-C4' energy: -111.285 flat angles P-C4'-P energy: -74.472 tors. eta vs tors. theta energy: -109.379 Dist. restrs. and SS energy: 15.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -1571.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.274447 (E_RNA) where: Base-Base interactions energy: -1127.890 where: short stacking energy: -466.018 Base-Backbone interact. energy: 1.279 local terms energy: -459.663401 where: bonds (distance) C4'-P energy: -92.259 bonds (distance) P-C4' energy: -102.056 flat angles C4'-P-C4' energy: -105.712 flat angles P-C4'-P energy: -60.130 tors. eta vs tors. theta energy: -99.506 Dist. restrs. and SS energy: 15.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -1529.335825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.335825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.319118 (E_RNA) where: Base-Base interactions energy: -1113.372 where: short stacking energy: -472.871 Base-Backbone interact. energy: -3.367 local terms energy: -449.580117 where: bonds (distance) C4'-P energy: -78.093 bonds (distance) P-C4' energy: -89.890 flat angles C4'-P-C4' energy: -107.296 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -118.041 Dist. restrs. and SS energy: 36.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -1480.230560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.230560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.660748 (E_RNA) where: Base-Base interactions energy: -1046.599 where: short stacking energy: -431.167 Base-Backbone interact. energy: 4.234 local terms energy: -460.296404 where: bonds (distance) C4'-P energy: -100.980 bonds (distance) P-C4' energy: -95.062 flat angles C4'-P-C4' energy: -89.431 flat angles P-C4'-P energy: -60.612 tors. eta vs tors. theta energy: -114.211 Dist. restrs. and SS energy: 22.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -1359.565469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.565469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.211074 (E_RNA) where: Base-Base interactions energy: -987.860 where: short stacking energy: -400.660 Base-Backbone interact. energy: -0.091 local terms energy: -387.260825 where: bonds (distance) C4'-P energy: -77.034 bonds (distance) P-C4' energy: -105.250 flat angles C4'-P-C4' energy: -76.732 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -81.806 Dist. restrs. and SS energy: 15.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1220.431404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.431404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.974160 (E_RNA) where: Base-Base interactions energy: -890.092 where: short stacking energy: -410.375 Base-Backbone interact. energy: 1.317 local terms energy: -368.199479 where: bonds (distance) C4'-P energy: -91.614 bonds (distance) P-C4' energy: -91.259 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -71.357 Dist. restrs. and SS energy: 36.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1879.589288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.589288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.259581 (E_RNA) where: Base-Base interactions energy: -1320.446 where: short stacking energy: -523.020 Base-Backbone interact. energy: -0.012 local terms energy: -567.801991 where: bonds (distance) C4'-P energy: -116.903 bonds (distance) P-C4' energy: -130.863 flat angles C4'-P-C4' energy: -125.459 flat angles P-C4'-P energy: -63.698 tors. eta vs tors. theta energy: -130.879 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -1756.023694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.023694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.076595 (E_RNA) where: Base-Base interactions energy: -1259.025 where: short stacking energy: -507.383 Base-Backbone interact. energy: -2.304 local terms energy: -515.746963 where: bonds (distance) C4'-P energy: -98.033 bonds (distance) P-C4' energy: -109.202 flat angles C4'-P-C4' energy: -113.416 flat angles P-C4'-P energy: -68.218 tors. eta vs tors. theta energy: -126.877 Dist. restrs. and SS energy: 21.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -1693.959502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.959502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.431552 (E_RNA) where: Base-Base interactions energy: -1226.454 where: short stacking energy: -521.865 Base-Backbone interact. energy: -4.065 local terms energy: -477.913314 where: bonds (distance) C4'-P energy: -90.066 bonds (distance) P-C4' energy: -87.079 flat angles C4'-P-C4' energy: -108.409 flat angles P-C4'-P energy: -61.254 tors. eta vs tors. theta energy: -131.105 Dist. restrs. and SS energy: 14.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -1558.789773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.789773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.686721 (E_RNA) where: Base-Base interactions energy: -1088.012 where: short stacking energy: -451.251 Base-Backbone interact. energy: 2.069 local terms energy: -488.743568 where: bonds (distance) C4'-P energy: -106.891 bonds (distance) P-C4' energy: -100.599 flat angles C4'-P-C4' energy: -106.640 flat angles P-C4'-P energy: -62.194 tors. eta vs tors. theta energy: -112.420 Dist. restrs. and SS energy: 15.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -1575.374406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.374406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.622398 (E_RNA) where: Base-Base interactions energy: -1118.864 where: short stacking energy: -455.899 Base-Backbone interact. energy: -0.420 local terms energy: -474.338566 where: bonds (distance) C4'-P energy: -84.062 bonds (distance) P-C4' energy: -94.502 flat angles C4'-P-C4' energy: -116.911 flat angles P-C4'-P energy: -68.340 tors. eta vs tors. theta energy: -110.523 Dist. restrs. and SS energy: 18.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -1420.614387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.614387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.896181 (E_RNA) where: Base-Base interactions energy: -1022.862 where: short stacking energy: -411.458 Base-Backbone interact. energy: -0.623 local terms energy: -429.410718 where: bonds (distance) C4'-P energy: -96.986 bonds (distance) P-C4' energy: -86.007 flat angles C4'-P-C4' energy: -91.313 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -103.983 Dist. restrs. and SS energy: 32.282 (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: 5 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -1349.833397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.833397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.788176 (E_RNA) where: Base-Base interactions energy: -966.553 where: short stacking energy: -428.963 Base-Backbone interact. energy: 2.592 local terms energy: -404.827389 where: bonds (distance) C4'-P energy: -74.776 bonds (distance) P-C4' energy: -96.097 flat angles C4'-P-C4' energy: -91.069 flat angles P-C4'-P energy: -55.432 tors. eta vs tors. theta energy: -87.454 Dist. restrs. and SS energy: 18.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1181.593352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.593352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.724064 (E_RNA) where: Base-Base interactions energy: -814.731 where: short stacking energy: -341.580 Base-Backbone interact. energy: -1.925 local terms energy: -392.068512 where: bonds (distance) C4'-P energy: -91.677 bonds (distance) P-C4' energy: -90.440 flat angles C4'-P-C4' energy: -101.545 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -68.727 Dist. restrs. and SS energy: 27.131 (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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1871.196660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.196660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.782503 (E_RNA) where: Base-Base interactions energy: -1350.407 where: short stacking energy: -545.783 Base-Backbone interact. energy: 4.752 local terms energy: -534.127217 where: bonds (distance) C4'-P energy: -107.322 bonds (distance) P-C4' energy: -109.023 flat angles C4'-P-C4' energy: -114.724 flat angles P-C4'-P energy: -67.227 tors. eta vs tors. theta energy: -135.831 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -1745.088032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.088032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.863411 (E_RNA) where: Base-Base interactions energy: -1231.833 where: short stacking energy: -518.965 Base-Backbone interact. energy: -1.309 local terms energy: -525.721001 where: bonds (distance) C4'-P energy: -96.580 bonds (distance) P-C4' energy: -109.554 flat angles C4'-P-C4' energy: -118.451 flat angles P-C4'-P energy: -65.356 tors. eta vs tors. theta energy: -135.779 Dist. restrs. and SS energy: 13.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -1693.004499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.004499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.277201 (E_RNA) where: Base-Base interactions energy: -1189.448 where: short stacking energy: -503.931 Base-Backbone interact. energy: -3.820 local terms energy: -522.008663 where: bonds (distance) C4'-P energy: -103.559 bonds (distance) P-C4' energy: -109.709 flat angles C4'-P-C4' energy: -110.388 flat angles P-C4'-P energy: -75.206 tors. eta vs tors. theta energy: -123.146 Dist. restrs. and SS energy: 22.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -1601.089814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.089814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.772837 (E_RNA) where: Base-Base interactions energy: -1150.628 where: short stacking energy: -480.569 Base-Backbone interact. energy: 3.220 local terms energy: -483.365349 where: bonds (distance) C4'-P energy: -104.409 bonds (distance) P-C4' energy: -95.298 flat angles C4'-P-C4' energy: -105.538 flat angles P-C4'-P energy: -66.304 tors. eta vs tors. theta energy: -111.816 Dist. restrs. and SS energy: 29.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -1493.873194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.873194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.005052 (E_RNA) where: Base-Base interactions energy: -1098.441 where: short stacking energy: -453.607 Base-Backbone interact. energy: -0.854 local terms energy: -415.709897 where: bonds (distance) C4'-P energy: -80.439 bonds (distance) P-C4' energy: -83.596 flat angles C4'-P-C4' energy: -100.991 flat angles P-C4'-P energy: -55.780 tors. eta vs tors. theta energy: -94.904 Dist. restrs. and SS energy: 21.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -1440.534495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.534495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.513267 (E_RNA) where: Base-Base interactions energy: -1013.961 where: short stacking energy: -423.995 Base-Backbone interact. energy: -2.048 local terms energy: -456.504557 where: bonds (distance) C4'-P energy: -94.552 bonds (distance) P-C4' energy: -93.502 flat angles C4'-P-C4' energy: -100.314 flat angles P-C4'-P energy: -62.551 tors. eta vs tors. theta energy: -105.586 Dist. restrs. and SS energy: 31.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -1309.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.816883 (E_RNA) where: Base-Base interactions energy: -964.175 where: short stacking energy: -369.835 Base-Backbone interact. energy: 3.196 local terms energy: -369.837456 where: bonds (distance) C4'-P energy: -86.148 bonds (distance) P-C4' energy: -100.141 flat angles C4'-P-C4' energy: -82.159 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -62.198 Dist. restrs. and SS energy: 21.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1141.808566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.808566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.986732 (E_RNA) where: Base-Base interactions energy: -779.647 where: short stacking energy: -311.046 Base-Backbone interact. energy: -6.387 local terms energy: -388.952580 where: bonds (distance) C4'-P energy: -101.431 bonds (distance) P-C4' energy: -94.378 flat angles C4'-P-C4' energy: -92.537 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 33.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1836.322283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.322283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.180535 (E_RNA) where: Base-Base interactions energy: -1333.112 where: short stacking energy: -528.250 Base-Backbone interact. energy: -0.625 local terms energy: -509.442721 where: bonds (distance) C4'-P energy: -103.003 bonds (distance) P-C4' energy: -95.513 flat angles C4'-P-C4' energy: -121.752 flat angles P-C4'-P energy: -67.503 tors. eta vs tors. theta energy: -121.672 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -1766.474478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.474478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.607608 (E_RNA) where: Base-Base interactions energy: -1232.693 where: short stacking energy: -518.572 Base-Backbone interact. energy: -3.769 local terms energy: -541.145816 where: bonds (distance) C4'-P energy: -113.841 bonds (distance) P-C4' energy: -114.625 flat angles C4'-P-C4' energy: -113.804 flat angles P-C4'-P energy: -65.802 tors. eta vs tors. theta energy: -133.074 Dist. restrs. and SS energy: 11.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -1692.767380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.767380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.835582 (E_RNA) where: Base-Base interactions energy: -1198.562 where: short stacking energy: -507.664 Base-Backbone interact. energy: -3.949 local terms energy: -514.324803 where: bonds (distance) C4'-P energy: -110.404 bonds (distance) P-C4' energy: -89.180 flat angles C4'-P-C4' energy: -113.089 flat angles P-C4'-P energy: -68.959 tors. eta vs tors. theta energy: -132.694 Dist. restrs. and SS energy: 24.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -1573.542190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.542190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.028340 (E_RNA) where: Base-Base interactions energy: -1113.434 where: short stacking energy: -466.331 Base-Backbone interact. energy: 0.195 local terms energy: -478.789919 where: bonds (distance) C4'-P energy: -90.974 bonds (distance) P-C4' energy: -97.567 flat angles C4'-P-C4' energy: -104.856 flat angles P-C4'-P energy: -69.078 tors. eta vs tors. theta energy: -116.316 Dist. restrs. and SS energy: 18.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -1496.004761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.004761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.416924 (E_RNA) where: Base-Base interactions energy: -1052.108 where: short stacking energy: -430.241 Base-Backbone interact. energy: 7.520 local terms energy: -465.828886 where: bonds (distance) C4'-P energy: -105.678 bonds (distance) P-C4' energy: -100.025 flat angles C4'-P-C4' energy: -102.544 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -97.096 Dist. restrs. and SS energy: 14.412 (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: 1 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -1411.168303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.168303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.848165 (E_RNA) where: Base-Base interactions energy: -998.118 where: short stacking energy: -421.778 Base-Backbone interact. energy: -0.898 local terms energy: -446.833098 where: bonds (distance) C4'-P energy: -99.113 bonds (distance) P-C4' energy: -105.334 flat angles C4'-P-C4' energy: -85.492 flat angles P-C4'-P energy: -63.038 tors. eta vs tors. theta energy: -93.855 Dist. restrs. and SS energy: 34.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -1309.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.728887 (E_RNA) where: Base-Base interactions energy: -933.514 where: short stacking energy: -371.871 Base-Backbone interact. energy: -0.132 local terms energy: -400.083072 where: bonds (distance) C4'-P energy: -79.583 bonds (distance) P-C4' energy: -82.042 flat angles C4'-P-C4' energy: -94.579 flat angles P-C4'-P energy: -63.849 tors. eta vs tors. theta energy: -80.029 Dist. restrs. and SS energy: 24.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1174.982241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.982241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.380289 (E_RNA) where: Base-Base interactions energy: -835.321 where: short stacking energy: -365.433 Base-Backbone interact. energy: -2.746 local terms energy: -373.313182 where: bonds (distance) C4'-P energy: -75.895 bonds (distance) P-C4' energy: -86.611 flat angles C4'-P-C4' energy: -83.616 flat angles P-C4'-P energy: -50.191 tors. eta vs tors. theta energy: -76.999 Dist. restrs. and SS energy: 36.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1870.760253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.760253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.584278 (E_RNA) where: Base-Base interactions energy: -1342.569 where: short stacking energy: -540.453 Base-Backbone interact. energy: 1.433 local terms energy: -536.448380 where: bonds (distance) C4'-P energy: -107.146 bonds (distance) P-C4' energy: -112.081 flat angles C4'-P-C4' energy: -120.756 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -132.639 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -1799.144002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.144002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.194512 (E_RNA) where: Base-Base interactions energy: -1291.333 where: short stacking energy: -563.444 Base-Backbone interact. energy: -3.014 local terms energy: -516.847549 where: bonds (distance) C4'-P energy: -103.644 bonds (distance) P-C4' energy: -101.255 flat angles C4'-P-C4' energy: -113.627 flat angles P-C4'-P energy: -65.531 tors. eta vs tors. theta energy: -132.791 Dist. restrs. and SS energy: 12.051 (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: 4 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -1709.815864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.815864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.786715 (E_RNA) where: Base-Base interactions energy: -1208.307 where: short stacking energy: -525.541 Base-Backbone interact. energy: -0.046 local terms energy: -518.433925 where: bonds (distance) C4'-P energy: -99.726 bonds (distance) P-C4' energy: -110.702 flat angles C4'-P-C4' energy: -119.441 flat angles P-C4'-P energy: -53.471 tors. eta vs tors. theta energy: -135.093 Dist. restrs. and SS energy: 16.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -1580.383759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.383759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.017279 (E_RNA) where: Base-Base interactions energy: -1123.891 where: short stacking energy: -468.299 Base-Backbone interact. energy: -0.321 local terms energy: -481.805346 where: bonds (distance) C4'-P energy: -95.350 bonds (distance) P-C4' energy: -113.342 flat angles C4'-P-C4' energy: -107.364 flat angles P-C4'-P energy: -63.791 tors. eta vs tors. theta energy: -101.959 Dist. restrs. and SS energy: 25.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -1502.913165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.913165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.885316 (E_RNA) where: Base-Base interactions energy: -1061.993 where: short stacking energy: -439.823 Base-Backbone interact. energy: 1.854 local terms energy: -461.745537 where: bonds (distance) C4'-P energy: -94.256 bonds (distance) P-C4' energy: -115.192 flat angles C4'-P-C4' energy: -102.093 flat angles P-C4'-P energy: -56.725 tors. eta vs tors. theta energy: -93.479 Dist. restrs. and SS energy: 18.972 (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: 1 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -1422.012262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.012262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.759222 (E_RNA) where: Base-Base interactions energy: -1034.871 where: short stacking energy: -424.699 Base-Backbone interact. energy: -0.296 local terms energy: -415.592271 where: bonds (distance) C4'-P energy: -97.805 bonds (distance) P-C4' energy: -78.611 flat angles C4'-P-C4' energy: -88.295 flat angles P-C4'-P energy: -60.353 tors. eta vs tors. theta energy: -90.529 Dist. restrs. and SS energy: 28.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -1342.866404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.866404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.893676 (E_RNA) where: Base-Base interactions energy: -955.675 where: short stacking energy: -390.851 Base-Backbone interact. energy: -2.579 local terms energy: -405.639927 where: bonds (distance) C4'-P energy: -96.679 bonds (distance) P-C4' energy: -84.670 flat angles C4'-P-C4' energy: -87.637 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -87.019 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1204.908128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.908128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.987280 (E_RNA) where: Base-Base interactions energy: -857.092 where: short stacking energy: -368.154 Base-Backbone interact. energy: -1.944 local terms energy: -380.951219 where: bonds (distance) C4'-P energy: -74.278 bonds (distance) P-C4' energy: -89.721 flat angles C4'-P-C4' energy: -83.936 flat angles P-C4'-P energy: -57.400 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: 35.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1894.560522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.560522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.163832 (E_RNA) where: Base-Base interactions energy: -1352.659 where: short stacking energy: -532.098 Base-Backbone interact. energy: 3.094 local terms energy: -553.599029 where: bonds (distance) C4'-P energy: -120.096 bonds (distance) P-C4' energy: -115.604 flat angles C4'-P-C4' energy: -122.183 flat angles P-C4'-P energy: -63.015 tors. eta vs tors. theta energy: -132.701 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: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -1756.715795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.715795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.053562 (E_RNA) where: Base-Base interactions energy: -1276.111 where: short stacking energy: -546.428 Base-Backbone interact. energy: -0.412 local terms energy: -493.529841 where: bonds (distance) C4'-P energy: -99.759 bonds (distance) P-C4' energy: -91.035 flat angles C4'-P-C4' energy: -114.609 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -125.292 Dist. restrs. and SS energy: 13.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -1699.237792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.237792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.518706 (E_RNA) where: Base-Base interactions energy: -1213.388 where: short stacking energy: -514.463 Base-Backbone interact. energy: 2.809 local terms energy: -503.939972 where: bonds (distance) C4'-P energy: -97.330 bonds (distance) P-C4' energy: -101.198 flat angles C4'-P-C4' energy: -104.813 flat angles P-C4'-P energy: -69.550 tors. eta vs tors. theta energy: -131.049 Dist. restrs. and SS energy: 15.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -1575.647539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.647539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.931758 (E_RNA) where: Base-Base interactions energy: -1121.559 where: short stacking energy: -456.400 Base-Backbone interact. energy: -4.088 local terms energy: -473.285355 where: bonds (distance) C4'-P energy: -91.820 bonds (distance) P-C4' energy: -108.220 flat angles C4'-P-C4' energy: -112.559 flat angles P-C4'-P energy: -56.148 tors. eta vs tors. theta energy: -104.537 Dist. restrs. and SS energy: 23.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -1480.366109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.366109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.507736 (E_RNA) where: Base-Base interactions energy: -1058.886 where: short stacking energy: -427.637 Base-Backbone interact. energy: 0.798 local terms energy: -439.419491 where: bonds (distance) C4'-P energy: -78.071 bonds (distance) P-C4' energy: -97.333 flat angles C4'-P-C4' energy: -100.394 flat angles P-C4'-P energy: -63.441 tors. eta vs tors. theta energy: -100.180 Dist. restrs. and SS energy: 17.142 (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: 1 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -1412.790541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.790541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.806720 (E_RNA) where: Base-Base interactions energy: -1021.370 where: short stacking energy: -435.457 Base-Backbone interact. energy: -1.960 local terms energy: -417.476182 where: bonds (distance) C4'-P energy: -96.816 bonds (distance) P-C4' energy: -93.015 flat angles C4'-P-C4' energy: -86.156 flat angles P-C4'-P energy: -42.738 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: 28.016 (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: 104 Temperature: 1.285714 Total energy: -1356.163843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.163843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.313462 (E_RNA) where: Base-Base interactions energy: -983.589 where: short stacking energy: -390.245 Base-Backbone interact. energy: 0.345 local terms energy: -394.069417 where: bonds (distance) C4'-P energy: -94.232 bonds (distance) P-C4' energy: -78.645 flat angles C4'-P-C4' energy: -79.013 flat angles P-C4'-P energy: -58.647 tors. eta vs tors. theta energy: -83.532 Dist. restrs. and SS energy: 21.150 (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: 104 Temperature: 1.350000 Total energy: -1227.436653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.436653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.278209 (E_RNA) where: Base-Base interactions energy: -897.508 where: short stacking energy: -383.368 Base-Backbone interact. energy: -0.790 local terms energy: -361.979941 where: bonds (distance) C4'-P energy: -91.004 bonds (distance) P-C4' energy: -84.881 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: 32.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1898.213607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.213607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.279825 (E_RNA) where: Base-Base interactions energy: -1364.859 where: short stacking energy: -555.709 Base-Backbone interact. energy: -0.955 local terms energy: -541.465099 where: bonds (distance) C4'-P energy: -104.573 bonds (distance) P-C4' energy: -115.709 flat angles C4'-P-C4' energy: -130.884 flat angles P-C4'-P energy: -66.310 tors. eta vs tors. theta energy: -123.988 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -1774.888497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.888497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.547381 (E_RNA) where: Base-Base interactions energy: -1247.907 where: short stacking energy: -545.155 Base-Backbone interact. energy: -2.173 local terms energy: -540.467746 where: bonds (distance) C4'-P energy: -106.429 bonds (distance) P-C4' energy: -104.878 flat angles C4'-P-C4' energy: -127.701 flat angles P-C4'-P energy: -72.784 tors. eta vs tors. theta energy: -128.675 Dist. restrs. and SS energy: 15.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -1709.655787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.655787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.079033 (E_RNA) where: Base-Base interactions energy: -1231.793 where: short stacking energy: -526.690 Base-Backbone interact. energy: -2.239 local terms energy: -497.047698 where: bonds (distance) C4'-P energy: -86.856 bonds (distance) P-C4' energy: -102.826 flat angles C4'-P-C4' energy: -113.071 flat angles P-C4'-P energy: -65.319 tors. eta vs tors. theta energy: -128.976 Dist. restrs. and SS energy: 21.423 (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: 8 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -1627.782331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.782331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.474818 (E_RNA) where: Base-Base interactions energy: -1158.312 where: short stacking energy: -481.117 Base-Backbone interact. energy: 0.882 local terms energy: -491.044257 where: bonds (distance) C4'-P energy: -82.655 bonds (distance) P-C4' energy: -108.159 flat angles C4'-P-C4' energy: -111.066 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -127.240 Dist. restrs. and SS energy: 20.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -1528.193339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.193339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.897575 (E_RNA) where: Base-Base interactions energy: -1100.298 where: short stacking energy: -468.962 Base-Backbone interact. energy: 2.656 local terms energy: -448.255722 where: bonds (distance) C4'-P energy: -91.853 bonds (distance) P-C4' energy: -93.299 flat angles C4'-P-C4' energy: -96.172 flat angles P-C4'-P energy: -61.364 tors. eta vs tors. theta energy: -105.568 Dist. restrs. and SS energy: 17.704 (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: 1 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -1427.110498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.110498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.802584 (E_RNA) where: Base-Base interactions energy: -1034.726 where: short stacking energy: -418.462 Base-Backbone interact. energy: 0.243 local terms energy: -423.319626 where: bonds (distance) C4'-P energy: -91.107 bonds (distance) P-C4' energy: -92.855 flat angles C4'-P-C4' energy: -96.823 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -91.136 Dist. restrs. and SS energy: 30.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -1331.102598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.102598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.985691 (E_RNA) where: Base-Base interactions energy: -957.727 where: short stacking energy: -384.176 Base-Backbone interact. energy: -0.156 local terms energy: -390.103274 where: bonds (distance) C4'-P energy: -88.901 bonds (distance) P-C4' energy: -90.112 flat angles C4'-P-C4' energy: -102.213 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: 16.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1268.854791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.854791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.722982 (E_RNA) where: Base-Base interactions energy: -910.739 where: short stacking energy: -389.369 Base-Backbone interact. energy: 0.403 local terms energy: -396.386983 where: bonds (distance) C4'-P energy: -87.323 bonds (distance) P-C4' energy: -85.056 flat angles C4'-P-C4' energy: -100.879 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -83.870 Dist. restrs. and SS energy: 37.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1886.679637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.679637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.458996 (E_RNA) where: Base-Base interactions energy: -1353.062 where: short stacking energy: -558.593 Base-Backbone interact. energy: 2.700 local terms energy: -547.097248 where: bonds (distance) C4'-P energy: -108.071 bonds (distance) P-C4' energy: -111.538 flat angles C4'-P-C4' energy: -127.515 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -134.925 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -1770.102640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.102640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.039282 (E_RNA) where: Base-Base interactions energy: -1258.660 where: short stacking energy: -547.971 Base-Backbone interact. energy: -0.311 local terms energy: -526.068570 where: bonds (distance) C4'-P energy: -104.427 bonds (distance) P-C4' energy: -114.629 flat angles C4'-P-C4' energy: -104.627 flat angles P-C4'-P energy: -70.936 tors. eta vs tors. theta energy: -131.449 Dist. restrs. and SS energy: 14.937 (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: 4 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -1661.232061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.232061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.566949 (E_RNA) where: Base-Base interactions energy: -1161.939 where: short stacking energy: -488.543 Base-Backbone interact. energy: -3.869 local terms energy: -518.759613 where: bonds (distance) C4'-P energy: -103.565 bonds (distance) P-C4' energy: -103.595 flat angles C4'-P-C4' energy: -119.037 flat angles P-C4'-P energy: -66.116 tors. eta vs tors. theta energy: -126.446 Dist. restrs. and SS energy: 23.335 (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: 8 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -1633.636657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.636657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.557985 (E_RNA) where: Base-Base interactions energy: -1147.462 where: short stacking energy: -495.729 Base-Backbone interact. energy: 1.912 local terms energy: -510.008149 where: bonds (distance) C4'-P energy: -92.325 bonds (distance) P-C4' energy: -106.922 flat angles C4'-P-C4' energy: -116.975 flat angles P-C4'-P energy: -69.311 tors. eta vs tors. theta energy: -124.477 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -1532.135840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.135840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.405466 (E_RNA) where: Base-Base interactions energy: -1064.590 where: short stacking energy: -469.016 Base-Backbone interact. energy: 1.890 local terms energy: -483.706035 where: bonds (distance) C4'-P energy: -100.471 bonds (distance) P-C4' energy: -96.747 flat angles C4'-P-C4' energy: -101.880 flat angles P-C4'-P energy: -67.201 tors. eta vs tors. theta energy: -117.406 Dist. restrs. and SS energy: 14.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -1412.571141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.571141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.804426 (E_RNA) where: Base-Base interactions energy: -1011.083 where: short stacking energy: -416.015 Base-Backbone interact. energy: 3.105 local terms energy: -429.825829 where: bonds (distance) C4'-P energy: -99.023 bonds (distance) P-C4' energy: -84.642 flat angles C4'-P-C4' energy: -89.182 flat angles P-C4'-P energy: -56.888 tors. eta vs tors. theta energy: -100.092 Dist. restrs. and SS energy: 25.233 (S_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: 106 Temperature: 1.285714 Total energy: -1355.965750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.965750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.678700 (E_RNA) where: Base-Base interactions energy: -951.318 where: short stacking energy: -422.436 Base-Backbone interact. energy: -3.468 local terms energy: -427.892335 where: bonds (distance) C4'-P energy: -83.966 bonds (distance) P-C4' energy: -92.254 flat angles C4'-P-C4' energy: -99.456 flat angles P-C4'-P energy: -62.339 tors. eta vs tors. theta energy: -89.878 Dist. restrs. and SS energy: 26.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1238.807631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.807631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.946144 (E_RNA) where: Base-Base interactions energy: -870.638 where: short stacking energy: -341.555 Base-Backbone interact. energy: -1.810 local terms energy: -397.498720 where: bonds (distance) C4'-P energy: -95.698 bonds (distance) P-C4' energy: -88.465 flat angles C4'-P-C4' energy: -96.270 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: 31.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1857.956169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.693556 (E_RNA) where: Base-Base interactions energy: -1355.000 where: short stacking energy: -542.483 Base-Backbone interact. energy: 2.352 local terms energy: -516.045211 where: bonds (distance) C4'-P energy: -104.425 bonds (distance) P-C4' energy: -91.329 flat angles C4'-P-C4' energy: -123.317 flat angles P-C4'-P energy: -67.517 tors. eta vs tors. theta energy: -129.457 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -1757.097122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.097122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.951476 (E_RNA) where: Base-Base interactions energy: -1254.825 where: short stacking energy: -529.107 Base-Backbone interact. energy: 1.394 local terms energy: -513.520953 where: bonds (distance) C4'-P energy: -93.333 bonds (distance) P-C4' energy: -103.473 flat angles C4'-P-C4' energy: -115.857 flat angles P-C4'-P energy: -72.366 tors. eta vs tors. theta energy: -128.493 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: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -1697.024524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.024524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.091924 (E_RNA) where: Base-Base interactions energy: -1221.328 where: short stacking energy: -535.052 Base-Backbone interact. energy: -1.393 local terms energy: -492.370406 where: bonds (distance) C4'-P energy: -86.077 bonds (distance) P-C4' energy: -99.284 flat angles C4'-P-C4' energy: -114.346 flat angles P-C4'-P energy: -64.473 tors. eta vs tors. theta energy: -128.191 Dist. restrs. and SS energy: 18.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -1586.328561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.328561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.851046 (E_RNA) where: Base-Base interactions energy: -1124.488 where: short stacking energy: -471.309 Base-Backbone interact. energy: 3.153 local terms energy: -482.515876 where: bonds (distance) C4'-P energy: -98.978 bonds (distance) P-C4' energy: -87.087 flat angles C4'-P-C4' energy: -120.556 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -123.788 Dist. restrs. and SS energy: 17.522 (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: 3 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -1522.243496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.243496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.336762 (E_RNA) where: Base-Base interactions energy: -1088.278 where: short stacking energy: -456.731 Base-Backbone interact. energy: 7.156 local terms energy: -458.214912 where: bonds (distance) C4'-P energy: -81.621 bonds (distance) P-C4' energy: -106.618 flat angles C4'-P-C4' energy: -108.779 flat angles P-C4'-P energy: -57.695 tors. eta vs tors. theta energy: -103.502 Dist. restrs. and SS energy: 17.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -1421.422437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.422437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.983987 (E_RNA) where: Base-Base interactions energy: -996.234 where: short stacking energy: -448.024 Base-Backbone interact. energy: 3.906 local terms energy: -453.656071 where: bonds (distance) C4'-P energy: -94.720 bonds (distance) P-C4' energy: -102.866 flat angles C4'-P-C4' energy: -100.048 flat angles P-C4'-P energy: -64.116 tors. eta vs tors. theta energy: -91.907 Dist. restrs. and SS energy: 24.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -1367.381240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.381240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.923704 (E_RNA) where: Base-Base interactions energy: -984.405 where: short stacking energy: -421.727 Base-Backbone interact. energy: 3.612 local terms energy: -420.131523 where: bonds (distance) C4'-P energy: -88.144 bonds (distance) P-C4' energy: -81.697 flat angles C4'-P-C4' energy: -99.721 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -90.926 Dist. restrs. and SS energy: 33.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1221.533178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.533178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.399716 (E_RNA) where: Base-Base interactions energy: -864.456 where: short stacking energy: -353.122 Base-Backbone interact. energy: 0.678 local terms energy: -388.621050 where: bonds (distance) C4'-P energy: -81.233 bonds (distance) P-C4' energy: -85.683 flat angles C4'-P-C4' energy: -103.428 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -73.882 Dist. restrs. and SS energy: 30.867 (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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1866.362014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.362014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.423285 (E_RNA) where: Base-Base interactions energy: -1321.436 where: short stacking energy: -540.391 Base-Backbone interact. energy: 1.974 local terms energy: -559.962100 where: bonds (distance) C4'-P energy: -124.301 bonds (distance) P-C4' energy: -114.118 flat angles C4'-P-C4' energy: -111.709 flat angles P-C4'-P energy: -75.467 tors. eta vs tors. theta energy: -134.366 Dist. restrs. and SS energy: 13.061 (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: 108 Temperature: 0.964286 Total energy: -1782.087828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.087828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.582683 (E_RNA) where: Base-Base interactions energy: -1262.729 where: short stacking energy: -531.790 Base-Backbone interact. energy: -1.027 local terms energy: -528.826288 where: bonds (distance) C4'-P energy: -120.652 bonds (distance) P-C4' energy: -102.716 flat angles C4'-P-C4' energy: -108.052 flat angles P-C4'-P energy: -73.258 tors. eta vs tors. theta energy: -124.149 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -1696.932340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.932340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.538556 (E_RNA) where: Base-Base interactions energy: -1205.732 where: short stacking energy: -537.842 Base-Backbone interact. energy: -1.150 local terms energy: -508.656772 where: bonds (distance) C4'-P energy: -88.349 bonds (distance) P-C4' energy: -110.530 flat angles C4'-P-C4' energy: -113.711 flat angles P-C4'-P energy: -65.769 tors. eta vs tors. theta energy: -130.298 Dist. restrs. and SS energy: 18.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -1616.550564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.550564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.626777 (E_RNA) where: Base-Base interactions energy: -1132.528 where: short stacking energy: -455.843 Base-Backbone interact. energy: -2.894 local terms energy: -499.204959 where: bonds (distance) C4'-P energy: -87.415 bonds (distance) P-C4' energy: -108.602 flat angles C4'-P-C4' energy: -121.584 flat angles P-C4'-P energy: -62.885 tors. eta vs tors. theta energy: -118.718 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -1489.218327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.218327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.244653 (E_RNA) where: Base-Base interactions energy: -1048.021 where: short stacking energy: -440.878 Base-Backbone interact. energy: 0.860 local terms energy: -456.084310 where: bonds (distance) C4'-P energy: -104.816 bonds (distance) P-C4' energy: -96.904 flat angles C4'-P-C4' energy: -100.794 flat angles P-C4'-P energy: -60.556 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: 14.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -1390.679983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.679983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.201613 (E_RNA) where: Base-Base interactions energy: -974.700 where: short stacking energy: -411.237 Base-Backbone interact. energy: 0.285 local terms energy: -428.787257 where: bonds (distance) C4'-P energy: -92.948 bonds (distance) P-C4' energy: -77.510 flat angles C4'-P-C4' energy: -94.114 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -90.589 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -1336.041307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.041307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.445544 (E_RNA) where: Base-Base interactions energy: -965.252 where: short stacking energy: -402.864 Base-Backbone interact. energy: -0.941 local terms energy: -399.252524 where: bonds (distance) C4'-P energy: -95.903 bonds (distance) P-C4' energy: -93.592 flat angles C4'-P-C4' energy: -71.361 flat angles P-C4'-P energy: -49.211 tors. eta vs tors. theta energy: -89.184 Dist. restrs. and SS energy: 29.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1245.453275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.453275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.086695 (E_RNA) where: Base-Base interactions energy: -882.834 where: short stacking energy: -386.072 Base-Backbone interact. energy: -2.399 local terms energy: -395.853650 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -95.155 flat angles C4'-P-C4' energy: -100.968 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -83.396 Dist. restrs. and SS energy: 35.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1891.068821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.068821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.284875 (E_RNA) where: Base-Base interactions energy: -1346.629 where: short stacking energy: -556.636 Base-Backbone interact. energy: 0.535 local terms energy: -557.191100 where: bonds (distance) C4'-P energy: -101.832 bonds (distance) P-C4' energy: -114.036 flat angles C4'-P-C4' energy: -124.665 flat angles P-C4'-P energy: -80.606 tors. eta vs tors. theta energy: -136.051 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -1798.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.909160 (E_RNA) where: Base-Base interactions energy: -1262.837 where: short stacking energy: -561.731 Base-Backbone interact. energy: -2.380 local terms energy: -547.691550 where: bonds (distance) C4'-P energy: -105.812 bonds (distance) P-C4' energy: -106.516 flat angles C4'-P-C4' energy: -125.746 flat angles P-C4'-P energy: -70.662 tors. eta vs tors. theta energy: -138.956 Dist. restrs. and SS energy: 14.714 (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: 4 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -1742.259548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.259548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.370573 (E_RNA) where: Base-Base interactions energy: -1240.413 where: short stacking energy: -530.704 Base-Backbone interact. energy: -3.192 local terms energy: -516.766021 where: bonds (distance) C4'-P energy: -101.230 bonds (distance) P-C4' energy: -103.995 flat angles C4'-P-C4' energy: -106.095 flat angles P-C4'-P energy: -76.616 tors. eta vs tors. theta energy: -128.830 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -1607.581619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.581619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.339033 (E_RNA) where: Base-Base interactions energy: -1135.230 where: short stacking energy: -466.567 Base-Backbone interact. energy: -2.611 local terms energy: -485.498189 where: bonds (distance) C4'-P energy: -98.305 bonds (distance) P-C4' energy: -98.869 flat angles C4'-P-C4' energy: -105.534 flat angles P-C4'-P energy: -68.123 tors. eta vs tors. theta energy: -114.668 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -1517.650300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.650300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.835509 (E_RNA) where: Base-Base interactions energy: -1092.916 where: short stacking energy: -457.274 Base-Backbone interact. energy: -1.192 local terms energy: -442.727976 where: bonds (distance) C4'-P energy: -74.708 bonds (distance) P-C4' energy: -104.364 flat angles C4'-P-C4' energy: -103.527 flat angles P-C4'-P energy: -59.691 tors. eta vs tors. theta energy: -100.439 Dist. restrs. and SS energy: 19.185 (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: 109 Temperature: 1.221429 Total energy: -1413.726867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.726867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.924136 (E_RNA) where: Base-Base interactions energy: -1009.159 where: short stacking energy: -437.962 Base-Backbone interact. energy: 0.350 local terms energy: -432.115216 where: bonds (distance) C4'-P energy: -79.495 bonds (distance) P-C4' energy: -112.170 flat angles C4'-P-C4' energy: -85.443 flat angles P-C4'-P energy: -56.057 tors. eta vs tors. theta energy: -98.950 Dist. restrs. and SS energy: 27.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -1353.638959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.638959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.489538 (E_RNA) where: Base-Base interactions energy: -993.320 where: short stacking energy: -424.228 Base-Backbone interact. energy: -0.510 local terms energy: -378.660075 where: bonds (distance) C4'-P energy: -65.725 bonds (distance) P-C4' energy: -87.844 flat angles C4'-P-C4' energy: -86.234 flat angles P-C4'-P energy: -57.647 tors. eta vs tors. theta energy: -81.209 Dist. restrs. and SS energy: 18.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1229.719046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.719046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.381612 (E_RNA) where: Base-Base interactions energy: -872.368 where: short stacking energy: -359.279 Base-Backbone interact. energy: 3.107 local terms energy: -394.120383 where: bonds (distance) C4'-P energy: -75.468 bonds (distance) P-C4' energy: -90.332 flat angles C4'-P-C4' energy: -90.075 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -84.134 Dist. restrs. and SS energy: 33.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1916.801381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.801381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.302182 (E_RNA) where: Base-Base interactions energy: -1387.022 where: short stacking energy: -561.628 Base-Backbone interact. energy: 4.514 local terms energy: -546.794477 where: bonds (distance) C4'-P energy: -102.558 bonds (distance) P-C4' energy: -110.425 flat angles C4'-P-C4' energy: -126.931 flat angles P-C4'-P energy: -73.404 tors. eta vs tors. theta energy: -133.477 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -1779.046387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.046387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.588102 (E_RNA) where: Base-Base interactions energy: -1275.137 where: short stacking energy: -552.726 Base-Backbone interact. energy: -2.182 local terms energy: -517.269258 where: bonds (distance) C4'-P energy: -92.450 bonds (distance) P-C4' energy: -113.424 flat angles C4'-P-C4' energy: -118.243 flat angles P-C4'-P energy: -62.602 tors. eta vs tors. theta energy: -130.550 Dist. restrs. and SS energy: 15.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -1703.143781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.143781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.913461 (E_RNA) where: Base-Base interactions energy: -1235.811 where: short stacking energy: -531.916 Base-Backbone interact. energy: 0.533 local terms energy: -483.635833 where: bonds (distance) C4'-P energy: -92.502 bonds (distance) P-C4' energy: -95.594 flat angles C4'-P-C4' energy: -113.231 flat angles P-C4'-P energy: -56.942 tors. eta vs tors. theta energy: -125.367 Dist. restrs. and SS energy: 15.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -1597.131335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.131335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.539065 (E_RNA) where: Base-Base interactions energy: -1142.560 where: short stacking energy: -463.872 Base-Backbone interact. energy: -2.083 local terms energy: -471.896212 where: bonds (distance) C4'-P energy: -96.606 bonds (distance) P-C4' energy: -98.941 flat angles C4'-P-C4' energy: -102.644 flat angles P-C4'-P energy: -63.951 tors. eta vs tors. theta energy: -109.754 Dist. restrs. and SS energy: 19.408 (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: 3 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -1567.569037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.569037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.606965 (E_RNA) where: Base-Base interactions energy: -1131.895 where: short stacking energy: -458.029 Base-Backbone interact. energy: -2.694 local terms energy: -447.018100 where: bonds (distance) C4'-P energy: -92.949 bonds (distance) P-C4' energy: -96.973 flat angles C4'-P-C4' energy: -106.885 flat angles P-C4'-P energy: -58.983 tors. eta vs tors. theta energy: -91.227 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -1411.530159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.530159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.530037 (E_RNA) where: Base-Base interactions energy: -993.116 where: short stacking energy: -422.969 Base-Backbone interact. energy: -2.080 local terms energy: -445.334494 where: bonds (distance) C4'-P energy: -81.671 bonds (distance) P-C4' energy: -106.474 flat angles C4'-P-C4' energy: -95.012 flat angles P-C4'-P energy: -68.133 tors. eta vs tors. theta energy: -94.044 Dist. restrs. and SS energy: 29.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -1333.479122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.479122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.036312 (E_RNA) where: Base-Base interactions energy: -949.845 where: short stacking energy: -375.720 Base-Backbone interact. energy: -1.343 local terms energy: -394.848913 where: bonds (distance) C4'-P energy: -84.225 bonds (distance) P-C4' energy: -86.627 flat angles C4'-P-C4' energy: -89.242 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -86.844 Dist. restrs. and SS energy: 12.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1227.220217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.220217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.597018 (E_RNA) where: Base-Base interactions energy: -877.729 where: short stacking energy: -360.579 Base-Backbone interact. energy: 2.497 local terms energy: -370.364854 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -77.315 flat angles C4'-P-C4' energy: -89.207 flat angles P-C4'-P energy: -60.211 tors. eta vs tors. theta energy: -71.546 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1901.175756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.175756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.086495 (E_RNA) where: Base-Base interactions energy: -1382.489 where: short stacking energy: -552.524 Base-Backbone interact. energy: -1.505 local terms energy: -530.092411 where: bonds (distance) C4'-P energy: -98.130 bonds (distance) P-C4' energy: -110.360 flat angles C4'-P-C4' energy: -117.362 flat angles P-C4'-P energy: -67.851 tors. eta vs tors. theta energy: -136.388 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -1779.686797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.686797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.355282 (E_RNA) where: Base-Base interactions energy: -1275.337 where: short stacking energy: -558.628 Base-Backbone interact. energy: -2.315 local terms energy: -512.703856 where: bonds (distance) C4'-P energy: -99.855 bonds (distance) P-C4' energy: -109.183 flat angles C4'-P-C4' energy: -110.799 flat angles P-C4'-P energy: -65.386 tors. eta vs tors. theta energy: -127.480 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -1715.073576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.073576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.526706 (E_RNA) where: Base-Base interactions energy: -1215.379 where: short stacking energy: -522.214 Base-Backbone interact. energy: -2.527 local terms energy: -512.619952 where: bonds (distance) C4'-P energy: -107.252 bonds (distance) P-C4' energy: -103.107 flat angles C4'-P-C4' energy: -103.079 flat angles P-C4'-P energy: -65.449 tors. eta vs tors. theta energy: -133.733 Dist. restrs. and SS energy: 15.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -1616.457755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.457755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.205513 (E_RNA) where: Base-Base interactions energy: -1148.532 where: short stacking energy: -495.564 Base-Backbone interact. energy: 1.652 local terms energy: -495.326019 where: bonds (distance) C4'-P energy: -101.625 bonds (distance) P-C4' energy: -97.633 flat angles C4'-P-C4' energy: -107.012 flat angles P-C4'-P energy: -64.219 tors. eta vs tors. theta energy: -124.837 Dist. restrs. and SS energy: 25.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -1534.042867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.042867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.700260 (E_RNA) where: Base-Base interactions energy: -1083.293 where: short stacking energy: -461.620 Base-Backbone interact. energy: 3.540 local terms energy: -472.946971 where: bonds (distance) C4'-P energy: -92.207 bonds (distance) P-C4' energy: -99.933 flat angles C4'-P-C4' energy: -98.670 flat angles P-C4'-P energy: -79.817 tors. eta vs tors. theta energy: -102.320 Dist. restrs. and SS energy: 18.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -1379.869687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.869687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.471120 (E_RNA) where: Base-Base interactions energy: -969.527 where: short stacking energy: -401.317 Base-Backbone interact. energy: -2.348 local terms energy: -430.596445 where: bonds (distance) C4'-P energy: -94.671 bonds (distance) P-C4' energy: -99.713 flat angles C4'-P-C4' energy: -108.394 flat angles P-C4'-P energy: -56.738 tors. eta vs tors. theta energy: -71.080 Dist. restrs. and SS energy: 22.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -1360.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.433473 (E_RNA) where: Base-Base interactions energy: -960.567 where: short stacking energy: -392.279 Base-Backbone interact. energy: -2.816 local terms energy: -429.050088 where: bonds (distance) C4'-P energy: -93.732 bonds (distance) P-C4' energy: -85.404 flat angles C4'-P-C4' energy: -101.489 flat angles P-C4'-P energy: -53.373 tors. eta vs tors. theta energy: -95.053 Dist. restrs. and SS energy: 31.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1269.887888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.887888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.835756 (E_RNA) where: Base-Base interactions energy: -880.066 where: short stacking energy: -365.035 Base-Backbone interact. energy: 0.449 local terms energy: -415.218530 where: bonds (distance) C4'-P energy: -94.702 bonds (distance) P-C4' energy: -95.941 flat angles C4'-P-C4' energy: -89.130 flat angles P-C4'-P energy: -50.953 tors. eta vs tors. theta energy: -84.491 Dist. restrs. and SS energy: 24.948 (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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1887.632835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.632835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.217031 (E_RNA) where: Base-Base interactions energy: -1344.206 where: short stacking energy: -527.569 Base-Backbone interact. energy: -2.370 local terms energy: -548.641349 where: bonds (distance) C4'-P energy: -115.481 bonds (distance) P-C4' energy: -113.753 flat angles C4'-P-C4' energy: -117.866 flat angles P-C4'-P energy: -75.214 tors. eta vs tors. theta energy: -126.327 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -1767.484226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.484226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.717939 (E_RNA) where: Base-Base interactions energy: -1245.383 where: short stacking energy: -544.533 Base-Backbone interact. energy: -1.514 local terms energy: -529.820840 where: bonds (distance) C4'-P energy: -111.313 bonds (distance) P-C4' energy: -100.522 flat angles C4'-P-C4' energy: -115.248 flat angles P-C4'-P energy: -75.459 tors. eta vs tors. theta energy: -127.278 Dist. restrs. and SS energy: 9.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -1715.811344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.811344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.887211 (E_RNA) where: Base-Base interactions energy: -1199.125 where: short stacking energy: -528.005 Base-Backbone interact. energy: -2.885 local terms energy: -527.876525 where: bonds (distance) C4'-P energy: -100.784 bonds (distance) P-C4' energy: -111.044 flat angles C4'-P-C4' energy: -108.197 flat angles P-C4'-P energy: -70.461 tors. eta vs tors. theta energy: -137.392 Dist. restrs. and SS energy: 14.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -1620.652514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.652514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.299414 (E_RNA) where: Base-Base interactions energy: -1167.363 where: short stacking energy: -473.452 Base-Backbone interact. energy: -2.839 local terms energy: -472.097825 where: bonds (distance) C4'-P energy: -100.998 bonds (distance) P-C4' energy: -104.229 flat angles C4'-P-C4' energy: -110.102 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -114.644 Dist. restrs. and SS energy: 21.647 (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: 3 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -1492.182212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.182212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.637000 (E_RNA) where: Base-Base interactions energy: -1046.417 where: short stacking energy: -433.262 Base-Backbone interact. energy: 4.927 local terms energy: -472.146976 where: bonds (distance) C4'-P energy: -106.699 bonds (distance) P-C4' energy: -101.812 flat angles C4'-P-C4' energy: -108.663 flat angles P-C4'-P energy: -60.379 tors. eta vs tors. theta energy: -94.595 Dist. restrs. and SS energy: 21.455 (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: 5 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -1367.307896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.307896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.392898 (E_RNA) where: Base-Base interactions energy: -964.382 where: short stacking energy: -407.454 Base-Backbone interact. energy: 2.282 local terms energy: -420.293032 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -89.937 flat angles C4'-P-C4' energy: -104.753 flat angles P-C4'-P energy: -70.517 tors. eta vs tors. theta energy: -92.888 Dist. restrs. and SS energy: 15.085 (S_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: 112 Temperature: 1.285714 Total energy: -1367.089425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.089425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.844417 (E_RNA) where: Base-Base interactions energy: -979.445 where: short stacking energy: -433.025 Base-Backbone interact. energy: -0.395 local terms energy: -425.004965 where: bonds (distance) C4'-P energy: -94.792 bonds (distance) P-C4' energy: -91.183 flat angles C4'-P-C4' energy: -93.389 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -93.754 Dist. restrs. and SS energy: 37.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1258.415746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.415746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.293750 (E_RNA) where: Base-Base interactions energy: -914.873 where: short stacking energy: -391.940 Base-Backbone interact. energy: 2.830 local terms energy: -363.250993 where: bonds (distance) C4'-P energy: -79.447 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -85.192 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -89.593 Dist. restrs. and SS energy: 16.878 (S_DIST_RNA) chem. 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: -1920.018130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.018130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.697634 (E_RNA) where: Base-Base interactions energy: -1380.398 where: short stacking energy: -541.658 Base-Backbone interact. energy: 0.870 local terms energy: -548.168992 where: bonds (distance) C4'-P energy: -107.074 bonds (distance) P-C4' energy: -117.109 flat angles C4'-P-C4' energy: -122.523 flat angles P-C4'-P energy: -75.923 tors. eta vs tors. theta energy: -125.540 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -1751.917558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.917558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.561344 (E_RNA) where: Base-Base interactions energy: -1238.583 where: short stacking energy: -529.801 Base-Backbone interact. energy: -0.518 local terms energy: -522.460145 where: bonds (distance) C4'-P energy: -109.395 bonds (distance) P-C4' energy: -98.185 flat angles C4'-P-C4' energy: -119.266 flat angles P-C4'-P energy: -71.746 tors. eta vs tors. theta energy: -123.868 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: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -1690.498749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.498749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.244615 (E_RNA) where: Base-Base interactions energy: -1214.688 where: short stacking energy: -520.785 Base-Backbone interact. energy: -2.791 local terms energy: -488.765778 where: bonds (distance) C4'-P energy: -93.624 bonds (distance) P-C4' energy: -99.951 flat angles C4'-P-C4' energy: -108.103 flat angles P-C4'-P energy: -60.993 tors. eta vs tors. theta energy: -126.095 Dist. restrs. and SS energy: 15.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -1614.984840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.984840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.918663 (E_RNA) where: Base-Base interactions energy: -1163.086 where: short stacking energy: -497.422 Base-Backbone interact. energy: -1.039 local terms energy: -473.794085 where: bonds (distance) C4'-P energy: -76.955 bonds (distance) P-C4' energy: -103.612 flat angles C4'-P-C4' energy: -101.392 flat angles P-C4'-P energy: -73.006 tors. eta vs tors. theta energy: -118.829 Dist. restrs. and SS energy: 22.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -1556.702558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.564911 (E_RNA) where: Base-Base interactions energy: -1114.522 where: short stacking energy: -473.229 Base-Backbone interact. energy: 5.319 local terms energy: -466.362489 where: bonds (distance) C4'-P energy: -85.882 bonds (distance) P-C4' energy: -102.213 flat angles C4'-P-C4' energy: -110.250 flat angles P-C4'-P energy: -64.933 tors. eta vs tors. theta energy: -103.085 Dist. restrs. and SS energy: 18.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -1446.454270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.454270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.754489 (E_RNA) where: Base-Base interactions energy: -1033.493 where: short stacking energy: -445.984 Base-Backbone interact. energy: -1.757 local terms energy: -446.504999 where: bonds (distance) C4'-P energy: -89.933 bonds (distance) P-C4' energy: -99.099 flat angles C4'-P-C4' energy: -86.899 flat angles P-C4'-P energy: -57.376 tors. eta vs tors. theta energy: -113.198 Dist. restrs. and SS energy: 35.300 (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: 5 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -1351.373852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.373852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.020249 (E_RNA) where: Base-Base interactions energy: -978.048 where: short stacking energy: -395.504 Base-Backbone interact. energy: -1.673 local terms energy: -391.299066 where: bonds (distance) C4'-P energy: -82.059 bonds (distance) P-C4' energy: -90.892 flat angles C4'-P-C4' energy: -81.275 flat angles P-C4'-P energy: -56.877 tors. eta vs tors. theta energy: -80.197 Dist. restrs. and SS energy: 19.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1280.040849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.040849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.204030 (E_RNA) where: Base-Base interactions energy: -902.496 where: short stacking energy: -379.023 Base-Backbone interact. energy: -2.489 local terms energy: -404.219040 where: bonds (distance) C4'-P energy: -99.546 bonds (distance) P-C4' energy: -77.400 flat angles C4'-P-C4' energy: -94.924 flat angles P-C4'-P energy: -54.075 tors. eta vs tors. theta energy: -78.275 Dist. restrs. and SS energy: 29.163 (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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1905.781314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.781314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.377282 (E_RNA) where: Base-Base interactions energy: -1372.208 where: short stacking energy: -535.218 Base-Backbone interact. energy: 0.856 local terms energy: -544.025495 where: bonds (distance) C4'-P energy: -115.491 bonds (distance) P-C4' energy: -108.144 flat angles C4'-P-C4' energy: -124.504 flat angles P-C4'-P energy: -69.420 tors. eta vs tors. theta energy: -126.466 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -1775.393149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.393149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.960509 (E_RNA) where: Base-Base interactions energy: -1254.017 where: short stacking energy: -551.968 Base-Backbone interact. energy: -1.605 local terms energy: -530.338889 where: bonds (distance) C4'-P energy: -119.272 bonds (distance) P-C4' energy: -105.500 flat angles C4'-P-C4' energy: -111.054 flat angles P-C4'-P energy: -71.324 tors. eta vs tors. theta energy: -123.190 Dist. restrs. and SS energy: 10.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -1707.934993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.934993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.905192 (E_RNA) where: Base-Base interactions energy: -1215.313 where: short stacking energy: -533.178 Base-Backbone interact. energy: -3.425 local terms energy: -500.167798 where: bonds (distance) C4'-P energy: -103.123 bonds (distance) P-C4' energy: -106.000 flat angles C4'-P-C4' energy: -106.020 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -120.085 Dist. restrs. and SS energy: 10.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -1646.081085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.081085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.880061 (E_RNA) where: Base-Base interactions energy: -1180.453 where: short stacking energy: -473.055 Base-Backbone interact. energy: -3.737 local terms energy: -483.690100 where: bonds (distance) C4'-P energy: -92.238 bonds (distance) P-C4' energy: -105.893 flat angles C4'-P-C4' energy: -100.085 flat angles P-C4'-P energy: -80.748 tors. eta vs tors. theta energy: -104.726 Dist. restrs. and SS energy: 21.799 (S_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: 114 Temperature: 1.157143 Total energy: -1546.688689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.688689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.039338 (E_RNA) where: Base-Base interactions energy: -1089.409 where: short stacking energy: -451.897 Base-Backbone interact. energy: -0.883 local terms energy: -469.746477 where: bonds (distance) C4'-P energy: -102.632 bonds (distance) P-C4' energy: -93.851 flat angles C4'-P-C4' energy: -113.037 flat angles P-C4'-P energy: -53.891 tors. eta vs tors. theta energy: -106.335 Dist. restrs. and SS energy: 13.351 (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: 1 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -1446.629014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.629014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.571581 (E_RNA) where: Base-Base interactions energy: -1050.188 where: short stacking energy: -459.029 Base-Backbone interact. energy: 1.495 local terms energy: -421.879211 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -81.203 flat angles C4'-P-C4' energy: -87.911 flat angles P-C4'-P energy: -68.263 tors. eta vs tors. theta energy: -111.012 Dist. restrs. and SS energy: 23.943 (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: 5 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -1340.836265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.836265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.609734 (E_RNA) where: Base-Base interactions energy: -963.409 where: short stacking energy: -390.692 Base-Backbone interact. energy: -1.037 local terms energy: -396.164079 where: bonds (distance) C4'-P energy: -96.093 bonds (distance) P-C4' energy: -88.687 flat angles C4'-P-C4' energy: -86.405 flat angles P-C4'-P energy: -52.432 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1241.615042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.615042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.734265 (E_RNA) where: Base-Base interactions energy: -903.179 where: short stacking energy: -383.794 Base-Backbone interact. energy: 0.056 local terms energy: -361.611735 where: bonds (distance) C4'-P energy: -83.278 bonds (distance) P-C4' energy: -82.756 flat angles C4'-P-C4' energy: -79.584 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 23.119 (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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1940.693746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.693746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.521714 (E_RNA) where: Base-Base interactions energy: -1384.550 where: short stacking energy: -548.301 Base-Backbone interact. energy: -2.862 local terms energy: -563.110245 where: bonds (distance) C4'-P energy: -130.245 bonds (distance) P-C4' energy: -100.817 flat angles C4'-P-C4' energy: -126.875 flat angles P-C4'-P energy: -72.897 tors. eta vs tors. theta energy: -132.276 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: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -1797.840810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.840810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.372544 (E_RNA) where: Base-Base interactions energy: -1257.135 where: short stacking energy: -530.669 Base-Backbone interact. energy: -2.746 local terms energy: -552.491824 where: bonds (distance) C4'-P energy: -111.295 bonds (distance) P-C4' energy: -113.443 flat angles C4'-P-C4' energy: -122.764 flat angles P-C4'-P energy: -70.591 tors. eta vs tors. theta energy: -134.398 Dist. restrs. and SS energy: 14.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -1735.731445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.731445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.823097 (E_RNA) where: Base-Base interactions energy: -1224.770 where: short stacking energy: -541.342 Base-Backbone interact. energy: -0.015 local terms energy: -526.038917 where: bonds (distance) C4'-P energy: -102.238 bonds (distance) P-C4' energy: -108.688 flat angles C4'-P-C4' energy: -125.954 flat angles P-C4'-P energy: -65.603 tors. eta vs tors. theta energy: -123.556 Dist. restrs. and SS energy: 15.092 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -1642.056902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.056902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.151532 (E_RNA) where: Base-Base interactions energy: -1158.813 where: short stacking energy: -497.932 Base-Backbone interact. energy: -2.355 local terms energy: -503.983895 where: bonds (distance) C4'-P energy: -92.523 bonds (distance) P-C4' energy: -106.386 flat angles C4'-P-C4' energy: -115.397 flat angles P-C4'-P energy: -66.227 tors. eta vs tors. theta energy: -123.451 Dist. restrs. and SS energy: 23.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -1510.422923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.422923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.113565 (E_RNA) where: Base-Base interactions energy: -1083.681 where: short stacking energy: -461.168 Base-Backbone interact. energy: 0.691 local terms energy: -444.124140 where: bonds (distance) C4'-P energy: -85.949 bonds (distance) P-C4' energy: -80.245 flat angles C4'-P-C4' energy: -104.893 flat angles P-C4'-P energy: -56.876 tors. eta vs tors. theta energy: -116.161 Dist. restrs. and SS energy: 16.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -1412.319648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.319648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.312144 (E_RNA) where: Base-Base interactions energy: -1016.661 where: short stacking energy: -429.523 Base-Backbone interact. energy: -2.080 local terms energy: -426.571673 where: bonds (distance) C4'-P energy: -95.349 bonds (distance) P-C4' energy: -85.765 flat angles C4'-P-C4' energy: -87.240 flat angles P-C4'-P energy: -67.936 tors. eta vs tors. theta energy: -90.282 Dist. restrs. and SS energy: 32.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -1406.578857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.578857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.624774 (E_RNA) where: Base-Base interactions energy: -996.307 where: short stacking energy: -403.819 Base-Backbone interact. energy: 0.589 local terms energy: -422.906788 where: bonds (distance) C4'-P energy: -81.428 bonds (distance) P-C4' energy: -92.029 flat angles C4'-P-C4' energy: -85.106 flat angles P-C4'-P energy: -69.922 tors. eta vs tors. theta energy: -94.422 Dist. restrs. and SS energy: 12.046 (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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1278.415770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.415770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.024601 (E_RNA) where: Base-Base interactions energy: -912.769 where: short stacking energy: -358.430 Base-Backbone interact. energy: -0.541 local terms energy: -397.714614 where: bonds (distance) C4'-P energy: -94.764 bonds (distance) P-C4' energy: -89.090 flat angles C4'-P-C4' energy: -86.352 flat angles P-C4'-P energy: -53.902 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: 32.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1912.710062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.710062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.238462 (E_RNA) where: Base-Base interactions energy: -1403.634 where: short stacking energy: -558.100 Base-Backbone interact. energy: 13.074 local terms energy: -531.677600 where: bonds (distance) C4'-P energy: -95.362 bonds (distance) P-C4' energy: -116.618 flat angles C4'-P-C4' energy: -115.624 flat angles P-C4'-P energy: -76.604 tors. eta vs tors. theta energy: -127.469 Dist. restrs. and SS energy: 9.528 (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: 116 Temperature: 0.964286 Total energy: -1778.966525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.966525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.533116 (E_RNA) where: Base-Base interactions energy: -1263.234 where: short stacking energy: -534.405 Base-Backbone interact. energy: -2.036 local terms energy: -523.262673 where: bonds (distance) C4'-P energy: -111.441 bonds (distance) P-C4' energy: -110.913 flat angles C4'-P-C4' energy: -99.439 flat angles P-C4'-P energy: -67.612 tors. eta vs tors. theta energy: -133.858 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: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -1742.631067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.631067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.503137 (E_RNA) where: Base-Base interactions energy: -1254.288 where: short stacking energy: -538.138 Base-Backbone interact. energy: -0.662 local terms energy: -499.552636 where: bonds (distance) C4'-P energy: -93.381 bonds (distance) P-C4' energy: -114.075 flat angles C4'-P-C4' energy: -92.194 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -140.284 Dist. restrs. and SS energy: 11.872 (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: 8 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -1653.065996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.065996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.566692 (E_RNA) where: Base-Base interactions energy: -1154.438 where: short stacking energy: -488.387 Base-Backbone interact. energy: -3.232 local terms energy: -513.896621 where: bonds (distance) C4'-P energy: -92.179 bonds (distance) P-C4' energy: -99.676 flat angles C4'-P-C4' energy: -126.005 flat angles P-C4'-P energy: -71.415 tors. eta vs tors. theta energy: -124.621 Dist. restrs. and SS energy: 18.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -1485.270402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.270402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.901522 (E_RNA) where: Base-Base interactions energy: -1060.408 where: short stacking energy: -422.845 Base-Backbone interact. energy: -1.721 local terms energy: -451.772794 where: bonds (distance) C4'-P energy: -98.804 bonds (distance) P-C4' energy: -93.768 flat angles C4'-P-C4' energy: -108.384 flat angles P-C4'-P energy: -57.632 tors. eta vs tors. theta energy: -93.185 Dist. restrs. and SS energy: 28.631 (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: 3 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -1411.907160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.907160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.765794 (E_RNA) where: Base-Base interactions energy: -980.915 where: short stacking energy: -431.775 Base-Backbone interact. energy: 0.687 local terms energy: -447.537916 where: bonds (distance) C4'-P energy: -90.990 bonds (distance) P-C4' energy: -100.233 flat angles C4'-P-C4' energy: -91.672 flat angles P-C4'-P energy: -61.593 tors. eta vs tors. theta energy: -103.050 Dist. restrs. and SS energy: 15.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -1409.982362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.982362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.804804 (E_RNA) where: Base-Base interactions energy: -1005.601 where: short stacking energy: -420.359 Base-Backbone interact. energy: -2.625 local terms energy: -425.578849 where: bonds (distance) C4'-P energy: -92.315 bonds (distance) P-C4' energy: -88.357 flat angles C4'-P-C4' energy: -88.057 flat angles P-C4'-P energy: -53.592 tors. eta vs tors. theta energy: -103.258 Dist. restrs. and SS energy: 23.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1216.524595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.524595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.264926 (E_RNA) where: Base-Base interactions energy: -861.859 where: short stacking energy: -363.760 Base-Backbone interact. energy: -2.523 local terms energy: -375.882943 where: bonds (distance) C4'-P energy: -74.405 bonds (distance) P-C4' energy: -72.271 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: 23.740 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1882.366316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.366316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.450887 (E_RNA) where: Base-Base interactions energy: -1350.931 where: short stacking energy: -535.880 Base-Backbone interact. energy: 6.397 local terms energy: -551.916460 where: bonds (distance) C4'-P energy: -111.279 bonds (distance) P-C4' energy: -121.862 flat angles C4'-P-C4' energy: -116.571 flat angles P-C4'-P energy: -74.231 tors. eta vs tors. theta energy: -127.974 Dist. restrs. and SS energy: 14.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -1815.358485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.358485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.832527 (E_RNA) where: Base-Base interactions energy: -1307.966 where: short stacking energy: -551.495 Base-Backbone interact. energy: -0.645 local terms energy: -515.221790 where: bonds (distance) C4'-P energy: -109.896 bonds (distance) P-C4' energy: -111.628 flat angles C4'-P-C4' energy: -103.330 flat angles P-C4'-P energy: -64.424 tors. eta vs tors. theta energy: -125.944 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: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -1714.616318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.616318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.970249 (E_RNA) where: Base-Base interactions energy: -1224.286 where: short stacking energy: -536.071 Base-Backbone interact. energy: 1.824 local terms energy: -507.508817 where: bonds (distance) C4'-P energy: -85.722 bonds (distance) P-C4' energy: -109.420 flat angles C4'-P-C4' energy: -98.440 flat angles P-C4'-P energy: -76.824 tors. eta vs tors. theta energy: -137.103 Dist. restrs. and SS energy: 15.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -1602.631249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.631249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.937990 (E_RNA) where: Base-Base interactions energy: -1134.905 where: short stacking energy: -475.904 Base-Backbone interact. energy: -0.750 local terms energy: -488.282692 where: bonds (distance) C4'-P energy: -107.078 bonds (distance) P-C4' energy: -113.856 flat angles C4'-P-C4' energy: -107.819 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -104.957 Dist. restrs. and SS energy: 21.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -1484.682016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.682016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.653032 (E_RNA) where: Base-Base interactions energy: -1042.025 where: short stacking energy: -410.558 Base-Backbone interact. energy: -4.601 local terms energy: -465.026978 where: bonds (distance) C4'-P energy: -89.584 bonds (distance) P-C4' energy: -102.589 flat angles C4'-P-C4' energy: -99.151 flat angles P-C4'-P energy: -76.158 tors. eta vs tors. theta energy: -97.545 Dist. restrs. and SS energy: 26.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -1406.170949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.170949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.300269 (E_RNA) where: Base-Base interactions energy: -1008.078 where: short stacking energy: -420.486 Base-Backbone interact. energy: -1.748 local terms energy: -417.475246 where: bonds (distance) C4'-P energy: -76.498 bonds (distance) P-C4' energy: -100.638 flat angles C4'-P-C4' energy: -97.619 flat angles P-C4'-P energy: -58.621 tors. eta vs tors. theta energy: -84.099 Dist. restrs. and SS energy: 21.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -1395.599739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.599739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.183109 (E_RNA) where: Base-Base interactions energy: -993.416 where: short stacking energy: -413.182 Base-Backbone interact. energy: 0.787 local terms energy: -430.554290 where: bonds (distance) C4'-P energy: -68.025 bonds (distance) P-C4' energy: -107.944 flat angles C4'-P-C4' energy: -109.480 flat angles P-C4'-P energy: -50.741 tors. eta vs tors. theta energy: -94.365 Dist. restrs. and SS energy: 27.583 (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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1188.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.774261 (E_RNA) where: Base-Base interactions energy: -842.574 where: short stacking energy: -344.256 Base-Backbone interact. energy: -0.800 local terms energy: -374.400980 where: bonds (distance) C4'-P energy: -93.653 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -90.516 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: 28.932 (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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1909.140962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.140962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.441212 (E_RNA) where: Base-Base interactions energy: -1384.802 where: short stacking energy: -574.196 Base-Backbone interact. energy: 7.007 local terms energy: -544.645939 where: bonds (distance) C4'-P energy: -101.797 bonds (distance) P-C4' energy: -116.743 flat angles C4'-P-C4' energy: -121.758 flat angles P-C4'-P energy: -70.679 tors. eta vs tors. theta energy: -133.669 Dist. restrs. and SS energy: 13.300 (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: 6 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -1807.001041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.001041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.233239 (E_RNA) where: Base-Base interactions energy: -1292.301 where: short stacking energy: -535.300 Base-Backbone interact. energy: -0.211 local terms energy: -522.721625 where: bonds (distance) C4'-P energy: -110.447 bonds (distance) P-C4' energy: -98.520 flat angles C4'-P-C4' energy: -104.727 flat angles P-C4'-P energy: -74.373 tors. eta vs tors. theta energy: -134.655 Dist. restrs. and SS energy: 8.232 (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: 4 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -1718.443560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.443560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.800558 (E_RNA) where: Base-Base interactions energy: -1232.282 where: short stacking energy: -531.652 Base-Backbone interact. energy: -4.835 local terms energy: -495.684223 where: bonds (distance) C4'-P energy: -94.596 bonds (distance) P-C4' energy: -99.448 flat angles C4'-P-C4' energy: -109.305 flat angles P-C4'-P energy: -66.089 tors. eta vs tors. theta energy: -126.246 Dist. restrs. and SS energy: 14.357 (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: 118 Temperature: 1.092857 Total energy: -1599.240547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.240547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.087194 (E_RNA) where: Base-Base interactions energy: -1138.293 where: short stacking energy: -458.909 Base-Backbone interact. energy: -2.988 local terms energy: -478.807085 where: bonds (distance) C4'-P energy: -97.705 bonds (distance) P-C4' energy: -111.939 flat angles C4'-P-C4' energy: -104.002 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -103.425 Dist. restrs. and SS energy: 20.847 (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: 1 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -1481.200859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.200859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.465679 (E_RNA) where: Base-Base interactions energy: -1043.188 where: short stacking energy: -456.891 Base-Backbone interact. energy: 2.764 local terms energy: -471.042262 where: bonds (distance) C4'-P energy: -105.118 bonds (distance) P-C4' energy: -83.345 flat angles C4'-P-C4' energy: -112.947 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -101.234 Dist. restrs. and SS energy: 30.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -1422.127886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.127886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.910762 (E_RNA) where: Base-Base interactions energy: -1026.931 where: short stacking energy: -449.872 Base-Backbone interact. energy: -2.503 local terms energy: -409.476899 where: bonds (distance) C4'-P energy: -78.149 bonds (distance) P-C4' energy: -97.249 flat angles C4'-P-C4' energy: -92.603 flat angles P-C4'-P energy: -49.509 tors. eta vs tors. theta energy: -91.966 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: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -1361.423580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.423580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.983531 (E_RNA) where: Base-Base interactions energy: -952.991 where: short stacking energy: -392.226 Base-Backbone interact. energy: -0.301 local terms energy: -427.691268 where: bonds (distance) C4'-P energy: -76.535 bonds (distance) P-C4' energy: -98.897 flat angles C4'-P-C4' energy: -92.380 flat angles P-C4'-P energy: -73.507 tors. eta vs tors. theta energy: -86.372 Dist. restrs. and SS energy: 19.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1231.340498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.340498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.310385 (E_RNA) where: Base-Base interactions energy: -851.316 where: short stacking energy: -367.536 Base-Backbone interact. energy: 2.052 local terms energy: -408.045846 where: bonds (distance) C4'-P energy: -82.843 bonds (distance) P-C4' energy: -92.842 flat angles C4'-P-C4' energy: -93.029 flat angles P-C4'-P energy: -56.819 tors. eta vs tors. theta energy: -82.513 Dist. restrs. and SS energy: 25.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1918.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.475523 (E_RNA) where: Base-Base interactions energy: -1391.980 where: short stacking energy: -570.633 Base-Backbone interact. energy: -0.286 local terms energy: -539.209194 where: bonds (distance) C4'-P energy: -107.624 bonds (distance) P-C4' energy: -114.730 flat angles C4'-P-C4' energy: -105.253 flat angles P-C4'-P energy: -73.364 tors. eta vs tors. theta energy: -138.238 Dist. restrs. and SS energy: 13.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -1841.991889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.991889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.985434 (E_RNA) where: Base-Base interactions energy: -1316.196 where: short stacking energy: -550.666 Base-Backbone interact. energy: -1.722 local terms energy: -532.067582 where: bonds (distance) C4'-P energy: -99.262 bonds (distance) P-C4' energy: -115.107 flat angles C4'-P-C4' energy: -112.848 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -140.522 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -1715.629557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.629557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.244062 (E_RNA) where: Base-Base interactions energy: -1230.575 where: short stacking energy: -516.746 Base-Backbone interact. energy: -3.171 local terms energy: -496.498008 where: bonds (distance) C4'-P energy: -99.695 bonds (distance) P-C4' energy: -99.444 flat angles C4'-P-C4' energy: -112.637 flat angles P-C4'-P energy: -64.073 tors. eta vs tors. theta energy: -120.649 Dist. restrs. and SS energy: 14.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -1615.079183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.079183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.766284 (E_RNA) where: Base-Base interactions energy: -1149.056 where: short stacking energy: -483.044 Base-Backbone interact. energy: -1.153 local terms energy: -483.557526 where: bonds (distance) C4'-P energy: -98.768 bonds (distance) P-C4' energy: -101.718 flat angles C4'-P-C4' energy: -113.176 flat angles P-C4'-P energy: -61.305 tors. eta vs tors. theta energy: -108.590 Dist. restrs. and SS energy: 18.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -1517.730597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.730597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.000114 (E_RNA) where: Base-Base interactions energy: -1072.762 where: short stacking energy: -466.829 Base-Backbone interact. energy: -2.692 local terms energy: -478.546792 where: bonds (distance) C4'-P energy: -87.761 bonds (distance) P-C4' energy: -92.539 flat angles C4'-P-C4' energy: -117.020 flat angles P-C4'-P energy: -71.218 tors. eta vs tors. theta energy: -110.010 Dist. restrs. and SS energy: 36.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -1422.242087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.242087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.265569 (E_RNA) where: Base-Base interactions energy: -987.502 where: short stacking energy: -439.642 Base-Backbone interact. energy: -1.961 local terms energy: -453.802840 where: bonds (distance) C4'-P energy: -88.927 bonds (distance) P-C4' energy: -114.174 flat angles C4'-P-C4' energy: -104.144 flat angles P-C4'-P energy: -58.645 tors. eta vs tors. theta energy: -87.913 Dist. restrs. and SS energy: 21.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -1402.378123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.378123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.024220 (E_RNA) where: Base-Base interactions energy: -994.687 where: short stacking energy: -410.904 Base-Backbone interact. energy: 0.317 local terms energy: -429.653743 where: bonds (distance) C4'-P energy: -79.545 bonds (distance) P-C4' energy: -94.284 flat angles C4'-P-C4' energy: -95.689 flat angles P-C4'-P energy: -65.275 tors. eta vs tors. theta energy: -94.861 Dist. restrs. and SS energy: 21.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1259.325741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.325741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.652415 (E_RNA) where: Base-Base interactions energy: -891.851 where: short stacking energy: -383.530 Base-Backbone interact. energy: -1.924 local terms energy: -394.878073 where: bonds (distance) C4'-P energy: -81.636 bonds (distance) P-C4' energy: -70.821 flat angles C4'-P-C4' energy: -100.345 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -87.354 Dist. restrs. and SS energy: 29.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1907.346250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.346250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.673971 (E_RNA) where: Base-Base interactions energy: -1364.228 where: short stacking energy: -585.614 Base-Backbone interact. energy: -2.249 local terms energy: -551.197497 where: bonds (distance) C4'-P energy: -113.564 bonds (distance) P-C4' energy: -105.139 flat angles C4'-P-C4' energy: -119.405 flat angles P-C4'-P energy: -73.129 tors. eta vs tors. theta energy: -139.960 Dist. restrs. and SS energy: 10.328 (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: 120 Temperature: 0.964286 Total energy: -1808.013386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.013386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.748243 (E_RNA) where: Base-Base interactions energy: -1294.416 where: short stacking energy: -537.788 Base-Backbone interact. energy: -2.721 local terms energy: -518.611038 where: bonds (distance) C4'-P energy: -99.708 bonds (distance) P-C4' energy: -110.909 flat angles C4'-P-C4' energy: -115.799 flat angles P-C4'-P energy: -60.578 tors. eta vs tors. theta energy: -131.618 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -1726.870871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.870871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.101532 (E_RNA) where: Base-Base interactions energy: -1207.191 where: short stacking energy: -536.165 Base-Backbone interact. energy: -0.602 local terms energy: -532.307977 where: bonds (distance) C4'-P energy: -103.951 bonds (distance) P-C4' energy: -99.666 flat angles C4'-P-C4' energy: -107.569 flat angles P-C4'-P energy: -81.927 tors. eta vs tors. theta energy: -139.196 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: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -1621.621872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.621872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.599642 (E_RNA) where: Base-Base interactions energy: -1131.683 where: short stacking energy: -482.057 Base-Backbone interact. energy: -0.486 local terms energy: -508.431157 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -109.951 flat angles C4'-P-C4' energy: -115.205 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -105.757 Dist. restrs. and SS energy: 18.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -1513.289669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.289669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.906074 (E_RNA) where: Base-Base interactions energy: -1039.460 where: short stacking energy: -439.791 Base-Backbone interact. energy: -3.249 local terms energy: -497.197226 where: bonds (distance) C4'-P energy: -114.952 bonds (distance) P-C4' energy: -97.174 flat angles C4'-P-C4' energy: -106.262 flat angles P-C4'-P energy: -69.706 tors. eta vs tors. theta energy: -109.103 Dist. restrs. and SS energy: 26.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -1451.174162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.174162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.881248 (E_RNA) where: Base-Base interactions energy: -1054.699 where: short stacking energy: -436.078 Base-Backbone interact. energy: 2.787 local terms energy: -412.970145 where: bonds (distance) C4'-P energy: -109.352 bonds (distance) P-C4' energy: -79.119 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -97.559 Dist. restrs. and SS energy: 13.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -1365.004419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.004419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.235815 (E_RNA) where: Base-Base interactions energy: -937.187 where: short stacking energy: -392.807 Base-Backbone interact. energy: -3.211 local terms energy: -442.837720 where: bonds (distance) C4'-P energy: -92.515 bonds (distance) P-C4' energy: -95.402 flat angles C4'-P-C4' energy: -117.323 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -87.216 Dist. restrs. and SS energy: 18.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1238.747155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.747155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.235207 (E_RNA) where: Base-Base interactions energy: -860.431 where: short stacking energy: -357.054 Base-Backbone interact. energy: 0.013 local terms energy: -400.816741 where: bonds (distance) C4'-P energy: -110.324 bonds (distance) P-C4' energy: -85.929 flat angles C4'-P-C4' energy: -80.446 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -84.224 Dist. restrs. and SS energy: 22.488 (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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1937.112664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.112664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.006511 (E_RNA) where: Base-Base interactions energy: -1373.213 where: short stacking energy: -580.530 Base-Backbone interact. energy: -2.015 local terms energy: -574.778542 where: bonds (distance) C4'-P energy: -103.207 bonds (distance) P-C4' energy: -123.130 flat angles C4'-P-C4' energy: -131.160 flat angles P-C4'-P energy: -81.453 tors. eta vs tors. theta energy: -135.828 Dist. restrs. and SS energy: 12.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -1819.187199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.187199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.010086 (E_RNA) where: Base-Base interactions energy: -1274.508 where: short stacking energy: -530.074 Base-Backbone interact. energy: -1.706 local terms energy: -555.796231 where: bonds (distance) C4'-P energy: -101.469 bonds (distance) P-C4' energy: -116.427 flat angles C4'-P-C4' energy: -127.294 flat angles P-C4'-P energy: -71.238 tors. eta vs tors. theta energy: -139.368 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -1747.572301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.572301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.045592 (E_RNA) where: Base-Base interactions energy: -1236.958 where: short stacking energy: -529.965 Base-Backbone interact. energy: -4.056 local terms energy: -520.031764 where: bonds (distance) C4'-P energy: -112.289 bonds (distance) P-C4' energy: -100.447 flat angles C4'-P-C4' energy: -106.489 flat angles P-C4'-P energy: -72.697 tors. eta vs tors. theta energy: -128.110 Dist. restrs. and SS energy: 13.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -1565.401904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.401904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.764066 (E_RNA) where: Base-Base interactions energy: -1108.013 where: short stacking energy: -486.011 Base-Backbone interact. energy: -0.760 local terms energy: -481.991099 where: bonds (distance) C4'-P energy: -98.491 bonds (distance) P-C4' energy: -96.671 flat angles C4'-P-C4' energy: -115.631 flat angles P-C4'-P energy: -69.984 tors. eta vs tors. theta energy: -101.215 Dist. restrs. and SS energy: 25.362 (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: 8 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -1539.682698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.682698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.116908 (E_RNA) where: Base-Base interactions energy: -1102.126 where: short stacking energy: -472.061 Base-Backbone interact. energy: 0.187 local terms energy: -459.177360 where: bonds (distance) C4'-P energy: -98.945 bonds (distance) P-C4' energy: -83.694 flat angles C4'-P-C4' energy: -107.911 flat angles P-C4'-P energy: -60.146 tors. eta vs tors. theta energy: -108.481 Dist. restrs. and SS energy: 21.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -1407.891121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.891121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.071207 (E_RNA) where: Base-Base interactions energy: -996.556 where: short stacking energy: -402.447 Base-Backbone interact. energy: -0.321 local terms energy: -434.194378 where: bonds (distance) C4'-P energy: -103.859 bonds (distance) P-C4' energy: -86.569 flat angles C4'-P-C4' energy: -97.847 flat angles P-C4'-P energy: -59.574 tors. eta vs tors. theta energy: -86.345 Dist. restrs. and SS energy: 23.180 (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: 5 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -1350.246497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.246497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.869531 (E_RNA) where: Base-Base interactions energy: -966.638 where: short stacking energy: -392.255 Base-Backbone interact. energy: -2.626 local terms energy: -400.604841 where: bonds (distance) C4'-P energy: -87.549 bonds (distance) P-C4' energy: -82.110 flat angles C4'-P-C4' energy: -96.798 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: 19.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1215.264076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.264076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.818524 (E_RNA) where: Base-Base interactions energy: -887.465 where: short stacking energy: -371.574 Base-Backbone interact. energy: -0.661 local terms energy: -354.693111 where: bonds (distance) C4'-P energy: -79.147 bonds (distance) P-C4' energy: -80.317 flat angles C4'-P-C4' energy: -80.551 flat angles P-C4'-P energy: -47.366 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: 27.554 (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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1951.619464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.619464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.063502 (E_RNA) where: Base-Base interactions energy: -1403.892 where: short stacking energy: -571.560 Base-Backbone interact. energy: 1.330 local terms energy: -558.502265 where: bonds (distance) C4'-P energy: -108.253 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -120.767 flat angles P-C4'-P energy: -79.701 tors. eta vs tors. theta energy: -133.746 Dist. restrs. and SS energy: 9.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -1830.585830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.585830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.274290 (E_RNA) where: Base-Base interactions energy: -1325.618 where: short stacking energy: -547.500 Base-Backbone interact. energy: -1.908 local terms energy: -511.748239 where: bonds (distance) C4'-P energy: -114.780 bonds (distance) P-C4' energy: -89.624 flat angles C4'-P-C4' energy: -112.061 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -139.907 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -1702.710474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.710474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.935837 (E_RNA) where: Base-Base interactions energy: -1184.506 where: short stacking energy: -506.703 Base-Backbone interact. energy: -2.725 local terms energy: -523.705198 where: bonds (distance) C4'-P energy: -106.367 bonds (distance) P-C4' energy: -100.899 flat angles C4'-P-C4' energy: -111.346 flat angles P-C4'-P energy: -83.061 tors. eta vs tors. theta energy: -122.031 Dist. restrs. and SS energy: 8.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -1591.764976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.764976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.638580 (E_RNA) where: Base-Base interactions energy: -1119.032 where: short stacking energy: -470.394 Base-Backbone interact. energy: -1.716 local terms energy: -495.890115 where: bonds (distance) C4'-P energy: -101.513 bonds (distance) P-C4' energy: -105.251 flat angles C4'-P-C4' energy: -109.865 flat angles P-C4'-P energy: -77.865 tors. eta vs tors. theta energy: -101.397 Dist. restrs. and SS energy: 24.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -1553.454890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.454890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.182383 (E_RNA) where: Base-Base interactions energy: -1119.945 where: short stacking energy: -462.190 Base-Backbone interact. energy: -1.524 local terms energy: -452.712972 where: bonds (distance) C4'-P energy: -102.530 bonds (distance) P-C4' energy: -97.514 flat angles C4'-P-C4' energy: -97.399 flat angles P-C4'-P energy: -55.530 tors. eta vs tors. theta energy: -99.740 Dist. restrs. and SS energy: 20.727 (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: 3 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -1397.556538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.556538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.235971 (E_RNA) where: Base-Base interactions energy: -1034.884 where: short stacking energy: -445.626 Base-Backbone interact. energy: 1.251 local terms energy: -380.602893 where: bonds (distance) C4'-P energy: -67.540 bonds (distance) P-C4' energy: -82.423 flat angles C4'-P-C4' energy: -88.647 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -89.574 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -1359.044264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.044264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.415724 (E_RNA) where: Base-Base interactions energy: -966.409 where: short stacking energy: -362.360 Base-Backbone interact. energy: 0.814 local terms energy: -408.821402 where: bonds (distance) C4'-P energy: -86.265 bonds (distance) P-C4' energy: -105.501 flat angles C4'-P-C4' energy: -84.506 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 15.371 (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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1218.741038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.741038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.792681 (E_RNA) where: Base-Base interactions energy: -880.857 where: short stacking energy: -381.690 Base-Backbone interact. energy: -2.807 local terms energy: -361.128607 where: bonds (distance) C4'-P energy: -79.369 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -57.676 tors. eta vs tors. theta energy: -73.754 Dist. restrs. and SS energy: 26.052 (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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1940.774472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.774472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.084530 (E_RNA) where: Base-Base interactions energy: -1396.431 where: short stacking energy: -567.512 Base-Backbone interact. energy: -0.807 local terms energy: -555.846274 where: bonds (distance) C4'-P energy: -113.357 bonds (distance) P-C4' energy: -107.111 flat angles C4'-P-C4' energy: -123.759 flat angles P-C4'-P energy: -78.901 tors. eta vs tors. theta energy: -132.719 Dist. restrs. and SS energy: 12.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -1844.580970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.580970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.289498 (E_RNA) where: Base-Base interactions energy: -1316.723 where: short stacking energy: -563.295 Base-Backbone interact. energy: -3.870 local terms energy: -535.696540 where: bonds (distance) C4'-P energy: -107.323 bonds (distance) P-C4' energy: -100.973 flat angles C4'-P-C4' energy: -122.269 flat angles P-C4'-P energy: -64.198 tors. eta vs tors. theta energy: -140.934 Dist. restrs. and SS energy: 11.709 (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: 4 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -1699.158039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.158039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.919107 (E_RNA) where: Base-Base interactions energy: -1215.303 where: short stacking energy: -517.195 Base-Backbone interact. energy: -0.118 local terms energy: -496.498737 where: bonds (distance) C4'-P energy: -91.239 bonds (distance) P-C4' energy: -103.419 flat angles C4'-P-C4' energy: -102.459 flat angles P-C4'-P energy: -68.030 tors. eta vs tors. theta energy: -131.352 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: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -1571.004020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.004020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.090224 (E_RNA) where: Base-Base interactions energy: -1127.463 where: short stacking energy: -478.319 Base-Backbone interact. energy: -0.285 local terms energy: -467.342264 where: bonds (distance) C4'-P energy: -91.993 bonds (distance) P-C4' energy: -106.869 flat angles C4'-P-C4' energy: -98.862 flat angles P-C4'-P energy: -58.250 tors. eta vs tors. theta energy: -111.368 Dist. restrs. and SS energy: 24.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -1528.075665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.075665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.164586 (E_RNA) where: Base-Base interactions energy: -1084.317 where: short stacking energy: -467.349 Base-Backbone interact. energy: -0.961 local terms energy: -474.886896 where: bonds (distance) C4'-P energy: -90.501 bonds (distance) P-C4' energy: -102.627 flat angles C4'-P-C4' energy: -96.896 flat angles P-C4'-P energy: -68.106 tors. eta vs tors. theta energy: -116.757 Dist. restrs. and SS energy: 32.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -1405.198440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.198440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.589890 (E_RNA) where: Base-Base interactions energy: -1000.126 where: short stacking energy: -426.178 Base-Backbone interact. energy: 0.981 local terms energy: -422.445222 where: bonds (distance) C4'-P energy: -93.276 bonds (distance) P-C4' energy: -101.851 flat angles C4'-P-C4' energy: -92.087 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -1398.129987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.129987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.195251 (E_RNA) where: Base-Base interactions energy: -980.087 where: short stacking energy: -394.738 Base-Backbone interact. energy: 3.125 local terms energy: -436.232867 where: bonds (distance) C4'-P energy: -99.854 bonds (distance) P-C4' energy: -84.534 flat angles C4'-P-C4' energy: -99.031 flat angles P-C4'-P energy: -70.071 tors. eta vs tors. theta energy: -82.742 Dist. restrs. and SS energy: 15.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1211.170078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.170078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.276297 (E_RNA) where: Base-Base interactions energy: -871.015 where: short stacking energy: -372.863 Base-Backbone interact. energy: 0.607 local terms energy: -367.868323 where: bonds (distance) C4'-P energy: -85.697 bonds (distance) P-C4' energy: -85.898 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -55.602 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 27.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1961.023164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.023164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.449299 (E_RNA) where: Base-Base interactions energy: -1418.107 where: short stacking energy: -575.519 Base-Backbone interact. energy: 4.873 local terms energy: -560.215212 where: bonds (distance) C4'-P energy: -93.008 bonds (distance) P-C4' energy: -122.080 flat angles C4'-P-C4' energy: -133.955 flat angles P-C4'-P energy: -78.709 tors. eta vs tors. theta energy: -132.463 Dist. restrs. and SS energy: 12.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -1863.884061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.884061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.391531 (E_RNA) where: Base-Base interactions energy: -1332.824 where: short stacking energy: -562.870 Base-Backbone interact. energy: -1.855 local terms energy: -540.712246 where: bonds (distance) C4'-P energy: -115.610 bonds (distance) P-C4' energy: -97.265 flat angles C4'-P-C4' energy: -113.174 flat angles P-C4'-P energy: -71.101 tors. eta vs tors. theta energy: -143.562 Dist. restrs. and SS energy: 11.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -1681.788101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.788101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.350020 (E_RNA) where: Base-Base interactions energy: -1200.350 where: short stacking energy: -518.642 Base-Backbone interact. energy: 1.557 local terms energy: -496.557307 where: bonds (distance) C4'-P energy: -82.960 bonds (distance) P-C4' energy: -100.588 flat angles C4'-P-C4' energy: -112.031 flat angles P-C4'-P energy: -70.541 tors. eta vs tors. theta energy: -130.438 Dist. restrs. and SS energy: 13.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -1585.588755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.588755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.817605 (E_RNA) where: Base-Base interactions energy: -1137.210 where: short stacking energy: -485.759 Base-Backbone interact. energy: -3.080 local terms energy: -471.527873 where: bonds (distance) C4'-P energy: -88.221 bonds (distance) P-C4' energy: -101.088 flat angles C4'-P-C4' energy: -94.204 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -117.931 Dist. restrs. and SS energy: 26.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -1538.483615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.483615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.457353 (E_RNA) where: Base-Base interactions energy: -1080.914 where: short stacking energy: -492.183 Base-Backbone interact. energy: -1.400 local terms energy: -491.143410 where: bonds (distance) C4'-P energy: -109.159 bonds (distance) P-C4' energy: -93.745 flat angles C4'-P-C4' energy: -114.825 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -126.319 Dist. restrs. and SS energy: 34.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -1441.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.930760 (E_RNA) where: Base-Base interactions energy: -1012.338 where: short stacking energy: -419.963 Base-Backbone interact. energy: 1.443 local terms energy: -443.035920 where: bonds (distance) C4'-P energy: -85.243 bonds (distance) P-C4' energy: -100.126 flat angles C4'-P-C4' energy: -106.351 flat angles P-C4'-P energy: -68.228 tors. eta vs tors. theta energy: -83.088 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: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -1351.700394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.700394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.935008 (E_RNA) where: Base-Base interactions energy: -964.519 where: short stacking energy: -373.205 Base-Backbone interact. energy: -1.202 local terms energy: -403.214007 where: bonds (distance) C4'-P energy: -82.947 bonds (distance) P-C4' energy: -99.887 flat angles C4'-P-C4' energy: -93.652 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -81.126 Dist. restrs. and SS energy: 17.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1148.629686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.629686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.951228 (E_RNA) where: Base-Base interactions energy: -794.747 where: short stacking energy: -354.505 Base-Backbone interact. energy: 0.417 local terms energy: -384.621383 where: bonds (distance) C4'-P energy: -84.131 bonds (distance) P-C4' energy: -97.536 flat angles C4'-P-C4' energy: -74.704 flat angles P-C4'-P energy: -56.862 tors. eta vs tors. theta energy: -71.388 Dist. restrs. and SS energy: 30.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1947.776806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.776806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.807715 (E_RNA) where: Base-Base interactions energy: -1402.596 where: short stacking energy: -553.790 Base-Backbone interact. energy: 0.268 local terms energy: -553.479275 where: bonds (distance) C4'-P energy: -103.662 bonds (distance) P-C4' energy: -114.091 flat angles C4'-P-C4' energy: -116.364 flat angles P-C4'-P energy: -78.815 tors. eta vs tors. theta energy: -140.547 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -1855.142498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.142498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.125500 (E_RNA) where: Base-Base interactions energy: -1312.886 where: short stacking energy: -532.776 Base-Backbone interact. energy: -2.946 local terms energy: -547.294174 where: bonds (distance) C4'-P energy: -118.689 bonds (distance) P-C4' energy: -104.391 flat angles C4'-P-C4' energy: -113.048 flat angles P-C4'-P energy: -72.544 tors. eta vs tors. theta energy: -138.622 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -1731.560837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.560837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.010606 (E_RNA) where: Base-Base interactions energy: -1236.948 where: short stacking energy: -538.855 Base-Backbone interact. energy: -2.133 local terms energy: -507.930023 where: bonds (distance) C4'-P energy: -102.772 bonds (distance) P-C4' energy: -98.548 flat angles C4'-P-C4' energy: -113.320 flat angles P-C4'-P energy: -62.997 tors. eta vs tors. theta energy: -130.292 Dist. restrs. and SS energy: 15.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -1601.861793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.861793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.169773 (E_RNA) where: Base-Base interactions energy: -1155.770 where: short stacking energy: -504.105 Base-Backbone interact. energy: 8.088 local terms energy: -470.488507 where: bonds (distance) C4'-P energy: -89.135 bonds (distance) P-C4' energy: -98.702 flat angles C4'-P-C4' energy: -106.548 flat angles P-C4'-P energy: -62.464 tors. eta vs tors. theta energy: -113.639 Dist. restrs. and SS energy: 16.308 (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: 1 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -1496.000503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.000503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.953803 (E_RNA) where: Base-Base interactions energy: -1073.294 where: short stacking energy: -457.955 Base-Backbone interact. energy: -1.276 local terms energy: -445.384696 where: bonds (distance) C4'-P energy: -69.935 bonds (distance) P-C4' energy: -94.561 flat angles C4'-P-C4' energy: -109.186 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -114.894 Dist. restrs. and SS energy: 23.953 (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: 125 Temperature: 1.221429 Total energy: -1433.545789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.545789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.938384 (E_RNA) where: Base-Base interactions energy: -1025.469 where: short stacking energy: -411.917 Base-Backbone interact. energy: -3.700 local terms energy: -424.769362 where: bonds (distance) C4'-P energy: -82.831 bonds (distance) P-C4' energy: -81.987 flat angles C4'-P-C4' energy: -122.674 flat angles P-C4'-P energy: -58.520 tors. eta vs tors. theta energy: -78.758 Dist. restrs. and SS energy: 20.393 (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: 3 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -1356.719706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.719706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.010498 (E_RNA) where: Base-Base interactions energy: -997.814 where: short stacking energy: -398.460 Base-Backbone interact. energy: 0.995 local terms energy: -372.191295 where: bonds (distance) C4'-P energy: -76.525 bonds (distance) P-C4' energy: -84.690 flat angles C4'-P-C4' energy: -79.015 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -84.181 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1240.982239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.982239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.150104 (E_RNA) where: Base-Base interactions energy: -860.540 where: short stacking energy: -369.037 Base-Backbone interact. energy: -3.191 local terms energy: -407.419368 where: bonds (distance) C4'-P energy: -95.820 bonds (distance) P-C4' energy: -88.800 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -67.951 tors. eta vs tors. theta energy: -83.050 Dist. restrs. and SS energy: 30.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1948.098524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.098524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.910610 (E_RNA) where: Base-Base interactions energy: -1394.136 where: short stacking energy: -547.227 Base-Backbone interact. energy: 3.869 local terms energy: -566.643885 where: bonds (distance) C4'-P energy: -107.143 bonds (distance) P-C4' energy: -115.760 flat angles C4'-P-C4' energy: -124.158 flat angles P-C4'-P energy: -73.961 tors. eta vs tors. theta energy: -145.621 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -1841.193292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.193292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.406507 (E_RNA) where: Base-Base interactions energy: -1325.270 where: short stacking energy: -548.712 Base-Backbone interact. energy: -1.891 local terms energy: -526.245766 where: bonds (distance) C4'-P energy: -109.773 bonds (distance) P-C4' energy: -88.319 flat angles C4'-P-C4' energy: -122.065 flat angles P-C4'-P energy: -72.900 tors. eta vs tors. theta energy: -133.188 Dist. restrs. and SS energy: 12.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -1714.368547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.368547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.895245 (E_RNA) where: Base-Base interactions energy: -1222.686 where: short stacking energy: -534.414 Base-Backbone interact. energy: -1.867 local terms energy: -501.341588 where: bonds (distance) C4'-P energy: -94.075 bonds (distance) P-C4' energy: -94.127 flat angles C4'-P-C4' energy: -118.217 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -133.575 Dist. restrs. and SS energy: 11.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -1631.180395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.180395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.518667 (E_RNA) where: Base-Base interactions energy: -1142.050 where: short stacking energy: -481.224 Base-Backbone interact. energy: -0.466 local terms energy: -513.001821 where: bonds (distance) C4'-P energy: -102.729 bonds (distance) P-C4' energy: -115.277 flat angles C4'-P-C4' energy: -101.001 flat angles P-C4'-P energy: -75.120 tors. eta vs tors. theta energy: -118.875 Dist. restrs. and SS energy: 24.338 (S_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: 126 Temperature: 1.157143 Total energy: -1482.421096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.556617 (E_RNA) where: Base-Base interactions energy: -1051.225 where: short stacking energy: -436.773 Base-Backbone interact. energy: -0.736 local terms energy: -458.595003 where: bonds (distance) C4'-P energy: -97.766 bonds (distance) P-C4' energy: -86.134 flat angles C4'-P-C4' energy: -108.135 flat angles P-C4'-P energy: -62.628 tors. eta vs tors. theta energy: -103.933 Dist. restrs. and SS energy: 28.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -1460.237129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.237129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.032279 (E_RNA) where: Base-Base interactions energy: -1076.735 where: short stacking energy: -428.730 Base-Backbone interact. energy: -0.691 local terms energy: -397.606638 where: bonds (distance) C4'-P energy: -68.610 bonds (distance) P-C4' energy: -93.246 flat angles C4'-P-C4' energy: -104.053 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: 14.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -1372.182524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.182524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.383171 (E_RNA) where: Base-Base interactions energy: -983.393 where: short stacking energy: -409.568 Base-Backbone interact. energy: 3.311 local terms energy: -407.300883 where: bonds (distance) C4'-P energy: -83.957 bonds (distance) P-C4' energy: -81.258 flat angles C4'-P-C4' energy: -96.191 flat angles P-C4'-P energy: -55.362 tors. eta vs tors. theta energy: -90.533 Dist. restrs. and SS energy: 15.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1221.691890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.691890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.326069 (E_RNA) where: Base-Base interactions energy: -905.318 where: short stacking energy: -378.858 Base-Backbone interact. energy: -0.420 local terms energy: -349.588648 where: bonds (distance) C4'-P energy: -61.229 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -100.843 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -87.042 Dist. restrs. and SS energy: 33.634 (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: 127 Temperature: 0.900000 Total energy: -1940.107715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.107715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.408270 (E_RNA) where: Base-Base interactions energy: -1405.107 where: short stacking energy: -561.242 Base-Backbone interact. energy: 0.223 local terms energy: -542.525006 where: bonds (distance) C4'-P energy: -103.644 bonds (distance) P-C4' energy: -121.330 flat angles C4'-P-C4' energy: -114.800 flat angles P-C4'-P energy: -69.398 tors. eta vs tors. theta energy: -133.354 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -1888.409599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.409599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.989925 (E_RNA) where: Base-Base interactions energy: -1350.455 where: short stacking energy: -552.624 Base-Backbone interact. energy: -4.091 local terms energy: -544.444026 where: bonds (distance) C4'-P energy: -99.387 bonds (distance) P-C4' energy: -109.972 flat angles C4'-P-C4' energy: -121.111 flat angles P-C4'-P energy: -77.764 tors. eta vs tors. theta energy: -136.210 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -1707.494889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.494889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.584879 (E_RNA) where: Base-Base interactions energy: -1205.132 where: short stacking energy: -521.915 Base-Backbone interact. energy: -4.894 local terms energy: -511.559431 where: bonds (distance) C4'-P energy: -100.947 bonds (distance) P-C4' energy: -108.117 flat angles C4'-P-C4' energy: -114.252 flat angles P-C4'-P energy: -64.202 tors. eta vs tors. theta energy: -124.041 Dist. restrs. and SS energy: 14.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -1610.867632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.867632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.306810 (E_RNA) where: Base-Base interactions energy: -1127.016 where: short stacking energy: -458.014 Base-Backbone interact. energy: -1.373 local terms energy: -506.917637 where: bonds (distance) C4'-P energy: -95.337 bonds (distance) P-C4' energy: -110.572 flat angles C4'-P-C4' energy: -104.299 flat angles P-C4'-P energy: -77.390 tors. eta vs tors. theta energy: -119.319 Dist. restrs. and SS energy: 24.439 (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: 1 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -1506.394484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.394484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.852061 (E_RNA) where: Base-Base interactions energy: -1060.420 where: short stacking energy: -453.053 Base-Backbone interact. energy: -2.979 local terms energy: -471.452614 where: bonds (distance) C4'-P energy: -82.228 bonds (distance) P-C4' energy: -103.179 flat angles C4'-P-C4' energy: -103.187 flat angles P-C4'-P energy: -66.837 tors. eta vs tors. theta energy: -116.022 Dist. restrs. and SS energy: 28.458 (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: 127 Temperature: 1.221429 Total energy: -1418.097632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.097632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.395283 (E_RNA) where: Base-Base interactions energy: -1018.497 where: short stacking energy: -418.066 Base-Backbone interact. energy: -2.627 local terms energy: -422.270623 where: bonds (distance) C4'-P energy: -93.918 bonds (distance) P-C4' energy: -86.857 flat angles C4'-P-C4' energy: -104.826 flat angles P-C4'-P energy: -57.882 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: 25.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -1397.065904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.065904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.403780 (E_RNA) where: Base-Base interactions energy: -1021.111 where: short stacking energy: -408.477 Base-Backbone interact. energy: 1.098 local terms energy: -393.391052 where: bonds (distance) C4'-P energy: -86.962 bonds (distance) P-C4' energy: -89.348 flat angles C4'-P-C4' energy: -91.438 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1246.208993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.208993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.783255 (E_RNA) where: Base-Base interactions energy: -884.028 where: short stacking energy: -370.666 Base-Backbone interact. energy: -0.528 local terms energy: -380.227430 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -103.652 flat angles C4'-P-C4' energy: -82.810 flat angles P-C4'-P energy: -55.055 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 18.574 (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: 128 Temperature: 0.900000 Total energy: -1959.353772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.353772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.363745 (E_RNA) where: Base-Base interactions energy: -1393.514 where: short stacking energy: -567.480 Base-Backbone interact. energy: -1.724 local terms energy: -575.126538 where: bonds (distance) C4'-P energy: -112.757 bonds (distance) P-C4' energy: -116.713 flat angles C4'-P-C4' energy: -127.384 flat angles P-C4'-P energy: -76.141 tors. eta vs tors. theta energy: -142.131 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -1908.713580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.713580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.186707 (E_RNA) where: Base-Base interactions energy: -1388.440 where: short stacking energy: -551.134 Base-Backbone interact. energy: -3.272 local terms energy: -527.474354 where: bonds (distance) C4'-P energy: -103.521 bonds (distance) P-C4' energy: -100.771 flat angles C4'-P-C4' energy: -118.153 flat angles P-C4'-P energy: -69.284 tors. eta vs tors. theta energy: -135.745 Dist. restrs. and SS energy: 10.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -1710.130145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.130145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.847452 (E_RNA) where: Base-Base interactions energy: -1211.319 where: short stacking energy: -495.912 Base-Backbone interact. energy: -4.067 local terms energy: -506.461303 where: bonds (distance) C4'-P energy: -101.562 bonds (distance) P-C4' energy: -103.069 flat angles C4'-P-C4' energy: -116.514 flat angles P-C4'-P energy: -65.466 tors. eta vs tors. theta energy: -119.851 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -1624.755902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.755902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.659912 (E_RNA) where: Base-Base interactions energy: -1167.529 where: short stacking energy: -495.628 Base-Backbone interact. energy: -1.880 local terms energy: -474.251080 where: bonds (distance) C4'-P energy: -114.139 bonds (distance) P-C4' energy: -87.209 flat angles C4'-P-C4' energy: -100.632 flat angles P-C4'-P energy: -55.669 tors. eta vs tors. theta energy: -116.602 Dist. restrs. and SS energy: 18.904 (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: 1 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -1492.964601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.964601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.901106 (E_RNA) where: Base-Base interactions energy: -1069.163 where: short stacking energy: -463.795 Base-Backbone interact. energy: -2.251 local terms energy: -450.487187 where: bonds (distance) C4'-P energy: -81.147 bonds (distance) P-C4' energy: -86.045 flat angles C4'-P-C4' energy: -101.687 flat angles P-C4'-P energy: -65.123 tors. eta vs tors. theta energy: -116.485 Dist. restrs. and SS energy: 28.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -1435.983417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.983417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.486186 (E_RNA) where: Base-Base interactions energy: -1018.423 where: short stacking energy: -407.307 Base-Backbone interact. energy: -0.497 local terms energy: -434.566407 where: bonds (distance) C4'-P energy: -98.276 bonds (distance) P-C4' energy: -88.237 flat angles C4'-P-C4' energy: -103.709 flat angles P-C4'-P energy: -49.366 tors. eta vs tors. theta energy: -94.978 Dist. restrs. and SS energy: 17.503 (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: 3 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -1366.084103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.084103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.239562 (E_RNA) where: Base-Base interactions energy: -994.941 where: short stacking energy: -408.971 Base-Backbone interact. energy: -1.438 local terms energy: -385.860966 where: bonds (distance) C4'-P energy: -73.407 bonds (distance) P-C4' energy: -86.870 flat angles C4'-P-C4' energy: -94.202 flat angles P-C4'-P energy: -60.464 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: 16.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1277.770907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.770907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.267997 (E_RNA) where: Base-Base interactions energy: -900.891 where: short stacking energy: -385.394 Base-Backbone interact. energy: -1.235 local terms energy: -405.141345 where: bonds (distance) C4'-P energy: -82.336 bonds (distance) P-C4' energy: -98.725 flat angles C4'-P-C4' energy: -90.410 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 29.497 (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: 129 Temperature: 0.900000 Total energy: -1950.678829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.678829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.248473 (E_RNA) where: Base-Base interactions energy: -1399.782 where: short stacking energy: -595.536 Base-Backbone interact. energy: -3.304 local terms energy: -558.162492 where: bonds (distance) C4'-P energy: -117.181 bonds (distance) P-C4' energy: -114.207 flat angles C4'-P-C4' energy: -119.631 flat angles P-C4'-P energy: -68.537 tors. eta vs tors. theta energy: -138.606 Dist. restrs. and SS energy: 10.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -1916.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.968894 (E_RNA) where: Base-Base interactions energy: -1382.439 where: short stacking energy: -560.801 Base-Backbone interact. energy: -0.812 local terms energy: -543.718630 where: bonds (distance) C4'-P energy: -106.460 bonds (distance) P-C4' energy: -112.342 flat angles C4'-P-C4' energy: -113.175 flat angles P-C4'-P energy: -76.554 tors. eta vs tors. theta energy: -135.188 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: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -1702.482470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.482470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.435982 (E_RNA) where: Base-Base interactions energy: -1212.106 where: short stacking energy: -499.355 Base-Backbone interact. energy: -2.225 local terms energy: -500.105010 where: bonds (distance) C4'-P energy: -107.623 bonds (distance) P-C4' energy: -106.892 flat angles C4'-P-C4' energy: -93.858 flat angles P-C4'-P energy: -68.518 tors. eta vs tors. theta energy: -123.213 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -1649.380768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.380768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.806884 (E_RNA) where: Base-Base interactions energy: -1165.923 where: short stacking energy: -480.960 Base-Backbone interact. energy: -1.359 local terms energy: -495.524785 where: bonds (distance) C4'-P energy: -103.634 bonds (distance) P-C4' energy: -105.705 flat angles C4'-P-C4' energy: -114.934 flat angles P-C4'-P energy: -62.491 tors. eta vs tors. theta energy: -108.760 Dist. restrs. and SS energy: 13.426 (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: 1 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -1576.484031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.484031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.911790 (E_RNA) where: Base-Base interactions energy: -1094.235 where: short stacking energy: -488.211 Base-Backbone interact. energy: -5.180 local terms energy: -512.496470 where: bonds (distance) C4'-P energy: -93.514 bonds (distance) P-C4' energy: -113.934 flat angles C4'-P-C4' energy: -108.007 flat angles P-C4'-P energy: -58.582 tors. eta vs tors. theta energy: -138.459 Dist. restrs. and SS energy: 35.428 (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: 129 Temperature: 1.221429 Total energy: -1484.583530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.583530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.031291 (E_RNA) where: Base-Base interactions energy: -1069.441 where: short stacking energy: -421.580 Base-Backbone interact. energy: 0.539 local terms energy: -438.128748 where: bonds (distance) C4'-P energy: -91.484 bonds (distance) P-C4' energy: -95.663 flat angles C4'-P-C4' energy: -100.179 flat angles P-C4'-P energy: -62.810 tors. eta vs tors. theta energy: -87.993 Dist. restrs. and SS energy: 22.448 (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: 3 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -1358.691336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.691336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.245725 (E_RNA) where: Base-Base interactions energy: -977.976 where: short stacking energy: -405.016 Base-Backbone interact. energy: 3.495 local terms energy: -396.764649 where: bonds (distance) C4'-P energy: -93.901 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -97.557 flat angles P-C4'-P energy: -50.494 tors. eta vs tors. theta energy: -86.847 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1261.719768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.719768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.617934 (E_RNA) where: Base-Base interactions energy: -903.505 where: short stacking energy: -404.277 Base-Backbone interact. energy: 3.604 local terms energy: -392.716350 where: bonds (distance) C4'-P energy: -80.908 bonds (distance) P-C4' energy: -70.691 flat angles C4'-P-C4' energy: -109.091 flat angles P-C4'-P energy: -54.191 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: 30.898 (S_DIST_RNA) chem. 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: -1957.422485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.422485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.180633 (E_RNA) where: Base-Base interactions energy: -1409.277 where: short stacking energy: -582.468 Base-Backbone interact. energy: -4.747 local terms energy: -555.156899 where: bonds (distance) C4'-P energy: -114.006 bonds (distance) P-C4' energy: -120.371 flat angles C4'-P-C4' energy: -110.737 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -145.393 Dist. restrs. and SS energy: 11.758 (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: 7 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -1932.321969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.321969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.454292 (E_RNA) where: Base-Base interactions energy: -1400.675 where: short stacking energy: -572.261 Base-Backbone interact. energy: 3.451 local terms energy: -545.230038 where: bonds (distance) C4'-P energy: -102.690 bonds (distance) P-C4' energy: -113.952 flat angles C4'-P-C4' energy: -122.716 flat angles P-C4'-P energy: -68.113 tors. eta vs tors. theta energy: -137.759 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -1698.630785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.630785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.364226 (E_RNA) where: Base-Base interactions energy: -1199.892 where: short stacking energy: -503.452 Base-Backbone interact. energy: -3.396 local terms energy: -511.076123 where: bonds (distance) C4'-P energy: -115.638 bonds (distance) P-C4' energy: -91.032 flat angles C4'-P-C4' energy: -103.346 flat angles P-C4'-P energy: -68.668 tors. eta vs tors. theta energy: -132.392 Dist. restrs. and SS energy: 15.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -1624.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.485995 (E_RNA) where: Base-Base interactions energy: -1146.146 where: short stacking energy: -470.276 Base-Backbone interact. energy: -0.974 local terms energy: -491.365730 where: bonds (distance) C4'-P energy: -102.924 bonds (distance) P-C4' energy: -108.844 flat angles C4'-P-C4' energy: -109.085 flat angles P-C4'-P energy: -59.016 tors. eta vs tors. theta energy: -111.497 Dist. restrs. and SS energy: 13.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -1523.390614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.390614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.470202 (E_RNA) where: Base-Base interactions energy: -1062.867 where: short stacking energy: -442.750 Base-Backbone interact. energy: -2.774 local terms energy: -483.828625 where: bonds (distance) C4'-P energy: -97.870 bonds (distance) P-C4' energy: -109.788 flat angles C4'-P-C4' energy: -104.730 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -112.494 Dist. restrs. and SS energy: 26.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -1483.677319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.677319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.236454 (E_RNA) where: Base-Base interactions energy: -1059.308 where: short stacking energy: -419.023 Base-Backbone interact. energy: -2.211 local terms energy: -445.716765 where: bonds (distance) C4'-P energy: -84.986 bonds (distance) P-C4' energy: -99.608 flat angles C4'-P-C4' energy: -107.636 flat angles P-C4'-P energy: -56.132 tors. eta vs tors. theta energy: -97.355 Dist. restrs. and SS energy: 23.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -1297.798051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.798051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.486558 (E_RNA) where: Base-Base interactions energy: -920.080 where: short stacking energy: -372.109 Base-Backbone interact. energy: -1.490 local terms energy: -412.915974 where: bonds (distance) C4'-P energy: -69.869 bonds (distance) P-C4' energy: -105.288 flat angles C4'-P-C4' energy: -94.092 flat angles P-C4'-P energy: -53.845 tors. eta vs tors. theta energy: -89.822 Dist. restrs. and SS energy: 36.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1280.773659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.773659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.266016 (E_RNA) where: Base-Base interactions energy: -905.394 where: short stacking energy: -376.649 Base-Backbone interact. energy: -0.672 local terms energy: -398.200175 where: bonds (distance) C4'-P energy: -87.581 bonds (distance) P-C4' energy: -81.014 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -61.266 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: 23.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1965.525831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.525831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.409408 (E_RNA) where: Base-Base interactions energy: -1398.891 where: short stacking energy: -584.316 Base-Backbone interact. energy: -2.941 local terms energy: -574.577359 where: bonds (distance) C4'-P energy: -112.453 bonds (distance) P-C4' energy: -118.909 flat angles C4'-P-C4' energy: -126.699 flat angles P-C4'-P energy: -68.978 tors. eta vs tors. theta energy: -147.538 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -1899.639312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.639312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.099075 (E_RNA) where: Base-Base interactions energy: -1371.260 where: short stacking energy: -558.268 Base-Backbone interact. energy: 4.903 local terms energy: -543.741882 where: bonds (distance) C4'-P energy: -115.065 bonds (distance) P-C4' energy: -106.713 flat angles C4'-P-C4' energy: -120.568 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -131.652 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -1687.543515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.543515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.963261 (E_RNA) where: Base-Base interactions energy: -1203.751 where: short stacking energy: -505.983 Base-Backbone interact. energy: 1.325 local terms energy: -497.537000 where: bonds (distance) C4'-P energy: -101.514 bonds (distance) P-C4' energy: -102.189 flat angles C4'-P-C4' energy: -104.314 flat angles P-C4'-P energy: -62.046 tors. eta vs tors. theta energy: -127.474 Dist. restrs. and SS energy: 12.420 (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: 131 Temperature: 1.092857 Total energy: -1594.791958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.791958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.677781 (E_RNA) where: Base-Base interactions energy: -1127.524 where: short stacking energy: -474.642 Base-Backbone interact. energy: -4.228 local terms energy: -478.925995 where: bonds (distance) C4'-P energy: -105.323 bonds (distance) P-C4' energy: -94.478 flat angles C4'-P-C4' energy: -94.804 flat angles P-C4'-P energy: -72.322 tors. eta vs tors. theta energy: -112.000 Dist. restrs. and SS energy: 15.886 (S_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: 131 Temperature: 1.157143 Total energy: -1496.595736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.595736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.300317 (E_RNA) where: Base-Base interactions energy: -1037.815 where: short stacking energy: -451.057 Base-Backbone interact. energy: 1.448 local terms energy: -487.933138 where: bonds (distance) C4'-P energy: -92.289 bonds (distance) P-C4' energy: -109.530 flat angles C4'-P-C4' energy: -103.225 flat angles P-C4'-P energy: -71.477 tors. eta vs tors. theta energy: -111.412 Dist. restrs. and SS energy: 27.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -1492.004625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.004625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.440166 (E_RNA) where: Base-Base interactions energy: -1075.004 where: short stacking energy: -430.112 Base-Backbone interact. energy: -1.185 local terms energy: -435.250827 where: bonds (distance) C4'-P energy: -81.346 bonds (distance) P-C4' energy: -102.940 flat angles C4'-P-C4' energy: -107.578 flat angles P-C4'-P energy: -51.561 tors. eta vs tors. theta energy: -91.826 Dist. restrs. and SS energy: 19.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -1296.579786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.579786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.870513 (E_RNA) where: Base-Base interactions energy: -910.480 where: short stacking energy: -393.560 Base-Backbone interact. energy: -0.105 local terms energy: -416.286009 where: bonds (distance) C4'-P energy: -86.827 bonds (distance) P-C4' energy: -92.000 flat angles C4'-P-C4' energy: -96.061 flat angles P-C4'-P energy: -60.032 tors. eta vs tors. theta energy: -81.366 Dist. restrs. and SS energy: 30.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1298.598262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.598262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.168015 (E_RNA) where: Base-Base interactions energy: -896.323 where: short stacking energy: -364.924 Base-Backbone interact. energy: 2.724 local terms energy: -425.569540 where: bonds (distance) C4'-P energy: -95.020 bonds (distance) P-C4' energy: -88.049 flat angles C4'-P-C4' energy: -98.044 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -91.289 Dist. restrs. and SS energy: 20.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1957.254513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.254513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.720927 (E_RNA) where: Base-Base interactions energy: -1395.685 where: short stacking energy: -583.536 Base-Backbone interact. energy: -2.342 local terms energy: -569.694106 where: bonds (distance) C4'-P energy: -121.440 bonds (distance) P-C4' energy: -107.597 flat angles C4'-P-C4' energy: -127.559 flat angles P-C4'-P energy: -68.858 tors. eta vs tors. theta energy: -144.240 Dist. restrs. and SS energy: 10.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -1889.472038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.472038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.361094 (E_RNA) where: Base-Base interactions energy: -1374.441 where: short stacking energy: -554.517 Base-Backbone interact. energy: -0.818 local terms energy: -523.102072 where: bonds (distance) C4'-P energy: -103.089 bonds (distance) P-C4' energy: -109.673 flat angles C4'-P-C4' energy: -98.154 flat angles P-C4'-P energy: -80.541 tors. eta vs tors. theta energy: -131.645 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -1652.032932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.032932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.389657 (E_RNA) where: Base-Base interactions energy: -1153.707 where: short stacking energy: -501.075 Base-Backbone interact. energy: -0.832 local terms energy: -511.850562 where: bonds (distance) C4'-P energy: -87.123 bonds (distance) P-C4' energy: -106.764 flat angles C4'-P-C4' energy: -120.876 flat angles P-C4'-P energy: -72.854 tors. eta vs tors. theta energy: -124.233 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -1607.971436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.971436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.420309 (E_RNA) where: Base-Base interactions energy: -1169.831 where: short stacking energy: -486.590 Base-Backbone interact. energy: -2.314 local terms energy: -453.275246 where: bonds (distance) C4'-P energy: -94.795 bonds (distance) P-C4' energy: -82.360 flat angles C4'-P-C4' energy: -111.609 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -109.929 Dist. restrs. and SS energy: 17.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -1538.482572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.482572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.213259 (E_RNA) where: Base-Base interactions energy: -1085.082 where: short stacking energy: -452.454 Base-Backbone interact. energy: 0.574 local terms energy: -470.705074 where: bonds (distance) C4'-P energy: -88.754 bonds (distance) P-C4' energy: -109.507 flat angles C4'-P-C4' energy: -105.019 flat angles P-C4'-P energy: -64.973 tors. eta vs tors. theta energy: -102.451 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -1470.879830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.879830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.829673 (E_RNA) where: Base-Base interactions energy: -1039.846 where: short stacking energy: -449.797 Base-Backbone interact. energy: -1.030 local terms energy: -455.952942 where: bonds (distance) C4'-P energy: -95.848 bonds (distance) P-C4' energy: -108.133 flat angles C4'-P-C4' energy: -92.077 flat angles P-C4'-P energy: -52.298 tors. eta vs tors. theta energy: -107.598 Dist. restrs. and SS energy: 25.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -1368.261768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.261768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.837468 (E_RNA) where: Base-Base interactions energy: -974.616 where: short stacking energy: -403.349 Base-Backbone interact. energy: -0.764 local terms energy: -418.457563 where: bonds (distance) C4'-P energy: -90.719 bonds (distance) P-C4' energy: -99.266 flat angles C4'-P-C4' energy: -95.646 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -86.060 Dist. restrs. and SS energy: 25.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1251.059291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.059291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.656449 (E_RNA) where: Base-Base interactions energy: -884.057 where: short stacking energy: -361.475 Base-Backbone interact. energy: 0.927 local terms energy: -392.526133 where: bonds (distance) C4'-P energy: -82.295 bonds (distance) P-C4' energy: -102.461 flat angles C4'-P-C4' energy: -92.796 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -79.797 Dist. restrs. and SS energy: 24.597 (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: 133 Temperature: 0.900000 Total energy: -1951.900855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.900855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.211024 (E_RNA) where: Base-Base interactions energy: -1398.996 where: short stacking energy: -583.367 Base-Backbone interact. energy: -3.848 local terms energy: -559.366800 where: bonds (distance) C4'-P energy: -119.921 bonds (distance) P-C4' energy: -114.381 flat angles C4'-P-C4' energy: -114.739 flat angles P-C4'-P energy: -71.387 tors. eta vs tors. theta energy: -138.938 Dist. restrs. and SS energy: 10.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -1921.807263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.807263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.937477 (E_RNA) where: Base-Base interactions energy: -1388.778 where: short stacking energy: -552.574 Base-Backbone interact. energy: 0.033 local terms energy: -539.192537 where: bonds (distance) C4'-P energy: -103.632 bonds (distance) P-C4' energy: -107.027 flat angles C4'-P-C4' energy: -116.248 flat angles P-C4'-P energy: -73.362 tors. eta vs tors. theta energy: -138.923 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -1731.332239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.332239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.884067 (E_RNA) where: Base-Base interactions energy: -1229.182 where: short stacking energy: -509.768 Base-Backbone interact. energy: -2.365 local terms energy: -510.337146 where: bonds (distance) C4'-P energy: -96.672 bonds (distance) P-C4' energy: -95.854 flat angles C4'-P-C4' energy: -120.769 flat angles P-C4'-P energy: -67.876 tors. eta vs tors. theta energy: -129.166 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -1603.628172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.628172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.243341 (E_RNA) where: Base-Base interactions energy: -1170.989 where: short stacking energy: -487.707 Base-Backbone interact. energy: -2.293 local terms energy: -447.961486 where: bonds (distance) C4'-P energy: -92.624 bonds (distance) P-C4' energy: -78.744 flat angles C4'-P-C4' energy: -110.098 flat angles P-C4'-P energy: -57.392 tors. eta vs tors. theta energy: -109.103 Dist. restrs. and SS energy: 17.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -1529.787413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.888708 (E_RNA) where: Base-Base interactions energy: -1105.443 where: short stacking energy: -435.415 Base-Backbone interact. energy: -2.187 local terms energy: -441.259509 where: bonds (distance) C4'-P energy: -85.373 bonds (distance) P-C4' energy: -105.444 flat angles C4'-P-C4' energy: -108.591 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -97.326 Dist. restrs. and SS energy: 19.101 (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: 133 Temperature: 1.221429 Total energy: -1421.253767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.253767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.419967 (E_RNA) where: Base-Base interactions energy: -997.593 where: short stacking energy: -413.930 Base-Backbone interact. energy: -3.050 local terms energy: -451.777131 where: bonds (distance) C4'-P energy: -95.348 bonds (distance) P-C4' energy: -100.270 flat angles C4'-P-C4' energy: -93.270 flat angles P-C4'-P energy: -61.606 tors. eta vs tors. theta energy: -101.284 Dist. restrs. and SS energy: 31.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -1378.140344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.140344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.865780 (E_RNA) where: Base-Base interactions energy: -993.750 where: short stacking energy: -432.309 Base-Backbone interact. energy: 0.414 local terms energy: -409.530493 where: bonds (distance) C4'-P energy: -77.316 bonds (distance) P-C4' energy: -92.150 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -63.665 tors. eta vs tors. theta energy: -100.171 Dist. restrs. and SS energy: 24.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1242.351058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.351058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.382496 (E_RNA) where: Base-Base interactions energy: -888.045 where: short stacking energy: -388.437 Base-Backbone interact. energy: -1.225 local terms energy: -375.112778 where: bonds (distance) C4'-P energy: -72.389 bonds (distance) P-C4' energy: -94.991 flat angles C4'-P-C4' energy: -79.664 flat angles P-C4'-P energy: -58.213 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: 22.031 (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: 134 Temperature: 0.900000 Total energy: -1939.585618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.585618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.965871 (E_RNA) where: Base-Base interactions energy: -1401.238 where: short stacking energy: -587.564 Base-Backbone interact. energy: -2.851 local terms energy: -550.876253 where: bonds (distance) C4'-P energy: -101.958 bonds (distance) P-C4' energy: -104.580 flat angles C4'-P-C4' energy: -125.519 flat angles P-C4'-P energy: -73.936 tors. eta vs tors. theta energy: -144.882 Dist. restrs. and SS energy: 15.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -1896.512725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.512725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.682944 (E_RNA) where: Base-Base interactions energy: -1387.686 where: short stacking energy: -562.229 Base-Backbone interact. energy: 2.056 local terms energy: -522.053180 where: bonds (distance) C4'-P energy: -97.772 bonds (distance) P-C4' energy: -104.590 flat angles C4'-P-C4' energy: -113.585 flat angles P-C4'-P energy: -66.467 tors. eta vs tors. theta energy: -139.640 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -1718.457573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.457573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.034576 (E_RNA) where: Base-Base interactions energy: -1229.783 where: short stacking energy: -521.157 Base-Backbone interact. energy: -3.213 local terms energy: -496.039022 where: bonds (distance) C4'-P energy: -87.119 bonds (distance) P-C4' energy: -114.400 flat angles C4'-P-C4' energy: -110.042 flat angles P-C4'-P energy: -59.228 tors. eta vs tors. theta energy: -125.251 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -1604.115905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.115905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.341430 (E_RNA) where: Base-Base interactions energy: -1115.299 where: short stacking energy: -462.121 Base-Backbone interact. energy: -1.249 local terms energy: -505.793604 where: bonds (distance) C4'-P energy: -107.860 bonds (distance) P-C4' energy: -115.228 flat angles C4'-P-C4' energy: -95.275 flat angles P-C4'-P energy: -73.309 tors. eta vs tors. theta energy: -114.122 Dist. restrs. and SS energy: 18.226 (S_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: 134 Temperature: 1.157143 Total energy: -1571.469571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.469571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.644559 (E_RNA) where: Base-Base interactions energy: -1109.932 where: short stacking energy: -443.614 Base-Backbone interact. energy: 0.768 local terms energy: -478.480081 where: bonds (distance) C4'-P energy: -85.409 bonds (distance) P-C4' energy: -103.277 flat angles C4'-P-C4' energy: -108.760 flat angles P-C4'-P energy: -70.818 tors. eta vs tors. theta energy: -110.216 Dist. restrs. and SS energy: 16.175 (S_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: 134 Temperature: 1.221429 Total energy: -1411.190837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.190837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.728113 (E_RNA) where: Base-Base interactions energy: -1019.116 where: short stacking energy: -433.133 Base-Backbone interact. energy: -1.339 local terms energy: -426.273650 where: bonds (distance) C4'-P energy: -86.082 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -111.331 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -101.415 Dist. restrs. and SS energy: 35.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -1404.220477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.220477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.524620 (E_RNA) where: Base-Base interactions energy: -1014.143 where: short stacking energy: -436.905 Base-Backbone interact. energy: 8.869 local terms energy: -421.250321 where: bonds (distance) C4'-P energy: -76.492 bonds (distance) P-C4' energy: -89.696 flat angles C4'-P-C4' energy: -100.180 flat angles P-C4'-P energy: -59.838 tors. eta vs tors. theta energy: -95.045 Dist. restrs. and SS energy: 22.304 (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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1226.457144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.457144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.271428 (E_RNA) where: Base-Base interactions energy: -846.997 where: short stacking energy: -356.555 Base-Backbone interact. energy: 5.868 local terms energy: -414.142816 where: bonds (distance) C4'-P energy: -82.208 bonds (distance) P-C4' energy: -100.701 flat angles C4'-P-C4' energy: -99.591 flat angles P-C4'-P energy: -45.355 tors. eta vs tors. theta energy: -86.287 Dist. restrs. and SS energy: 28.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1927.921352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.921352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.657069 (E_RNA) where: Base-Base interactions energy: -1396.279 where: short stacking energy: -600.813 Base-Backbone interact. energy: -3.160 local terms energy: -538.217653 where: bonds (distance) C4'-P energy: -100.666 bonds (distance) P-C4' energy: -102.958 flat angles C4'-P-C4' energy: -120.011 flat angles P-C4'-P energy: -75.050 tors. eta vs tors. theta energy: -139.532 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -1904.887908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.887908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.954170 (E_RNA) where: Base-Base interactions energy: -1366.829 where: short stacking energy: -543.409 Base-Backbone interact. energy: -0.148 local terms energy: -547.977113 where: bonds (distance) C4'-P energy: -102.625 bonds (distance) P-C4' energy: -119.969 flat angles C4'-P-C4' energy: -116.516 flat angles P-C4'-P energy: -78.558 tors. eta vs tors. theta energy: -130.308 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -1709.281679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.281679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.297941 (E_RNA) where: Base-Base interactions energy: -1231.335 where: short stacking energy: -515.224 Base-Backbone interact. energy: 0.826 local terms energy: -495.789553 where: bonds (distance) C4'-P energy: -106.674 bonds (distance) P-C4' energy: -102.974 flat angles C4'-P-C4' energy: -114.887 flat angles P-C4'-P energy: -57.155 tors. eta vs tors. theta energy: -114.099 Dist. restrs. and SS energy: 17.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -1642.313077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.313077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.434347 (E_RNA) where: Base-Base interactions energy: -1169.850 where: short stacking energy: -486.362 Base-Backbone interact. energy: -1.136 local terms energy: -484.448878 where: bonds (distance) C4'-P energy: -87.880 bonds (distance) P-C4' energy: -99.005 flat angles C4'-P-C4' energy: -107.871 flat angles P-C4'-P energy: -68.076 tors. eta vs tors. theta energy: -121.617 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -1575.620048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.620048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.286856 (E_RNA) where: Base-Base interactions energy: -1118.670 where: short stacking energy: -459.632 Base-Backbone interact. energy: 0.336 local terms energy: -474.952499 where: bonds (distance) C4'-P energy: -95.893 bonds (distance) P-C4' energy: -98.358 flat angles C4'-P-C4' energy: -101.072 flat angles P-C4'-P energy: -62.456 tors. eta vs tors. theta energy: -117.173 Dist. restrs. and SS energy: 17.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -1445.038563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.038563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.912911 (E_RNA) where: Base-Base interactions energy: -1046.308 where: short stacking energy: -457.052 Base-Backbone interact. energy: -0.745 local terms energy: -434.859738 where: bonds (distance) C4'-P energy: -90.346 bonds (distance) P-C4' energy: -88.161 flat angles C4'-P-C4' energy: -98.434 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -111.044 Dist. restrs. and SS energy: 36.874 (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: 3 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -1387.967787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.967787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.582529 (E_RNA) where: Base-Base interactions energy: -991.953 where: short stacking energy: -441.980 Base-Backbone interact. energy: -2.134 local terms energy: -416.495974 where: bonds (distance) C4'-P energy: -83.790 bonds (distance) P-C4' energy: -89.373 flat angles C4'-P-C4' energy: -102.461 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -83.241 Dist. restrs. and SS energy: 22.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1304.262689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.262689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.194482 (E_RNA) where: Base-Base interactions energy: -923.237 where: short stacking energy: -392.773 Base-Backbone interact. energy: 3.729 local terms energy: -402.686989 where: bonds (distance) C4'-P energy: -74.590 bonds (distance) P-C4' energy: -95.044 flat angles C4'-P-C4' energy: -92.672 flat angles P-C4'-P energy: -57.233 tors. eta vs tors. theta energy: -83.148 Dist. restrs. and SS energy: 17.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1936.892291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.892291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.658151 (E_RNA) where: Base-Base interactions energy: -1421.809 where: short stacking energy: -600.856 Base-Backbone interact. energy: -2.754 local terms energy: -525.095182 where: bonds (distance) C4'-P energy: -100.381 bonds (distance) P-C4' energy: -112.367 flat angles C4'-P-C4' energy: -105.825 flat angles P-C4'-P energy: -60.014 tors. eta vs tors. theta energy: -146.507 Dist. restrs. and SS energy: 12.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -1872.770147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.770147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.390550 (E_RNA) where: Base-Base interactions energy: -1362.062 where: short stacking energy: -559.671 Base-Backbone interact. energy: 1.107 local terms energy: -521.435243 where: bonds (distance) C4'-P energy: -103.908 bonds (distance) P-C4' energy: -113.648 flat angles C4'-P-C4' energy: -121.879 flat angles P-C4'-P energy: -57.601 tors. eta vs tors. theta energy: -124.399 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -1696.583896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.583896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.887947 (E_RNA) where: Base-Base interactions energy: -1205.915 where: short stacking energy: -481.425 Base-Backbone interact. energy: 2.744 local terms energy: -514.716362 where: bonds (distance) C4'-P energy: -103.929 bonds (distance) P-C4' energy: -105.314 flat angles C4'-P-C4' energy: -121.015 flat angles P-C4'-P energy: -75.319 tors. eta vs tors. theta energy: -109.140 Dist. restrs. and SS energy: 21.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -1642.201088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.201088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.081171 (E_RNA) where: Base-Base interactions energy: -1175.942 where: short stacking energy: -497.464 Base-Backbone interact. energy: -1.395 local terms energy: -485.744596 where: bonds (distance) C4'-P energy: -88.515 bonds (distance) P-C4' energy: -87.740 flat angles C4'-P-C4' energy: -107.984 flat angles P-C4'-P energy: -71.412 tors. eta vs tors. theta energy: -130.093 Dist. restrs. and SS energy: 20.880 (S_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: 136 Temperature: 1.157143 Total energy: -1598.460790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.460790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.224632 (E_RNA) where: Base-Base interactions energy: -1149.135 where: short stacking energy: -466.265 Base-Backbone interact. energy: -1.110 local terms energy: -465.980298 where: bonds (distance) C4'-P energy: -94.268 bonds (distance) P-C4' energy: -88.286 flat angles C4'-P-C4' energy: -101.745 flat angles P-C4'-P energy: -58.716 tors. eta vs tors. theta energy: -122.967 Dist. restrs. and SS energy: 17.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -1518.401512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.401512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.864755 (E_RNA) where: Base-Base interactions energy: -1111.110 where: short stacking energy: -475.636 Base-Backbone interact. energy: 0.909 local terms energy: -441.664057 where: bonds (distance) C4'-P energy: -83.667 bonds (distance) P-C4' energy: -89.761 flat angles C4'-P-C4' energy: -93.257 flat angles P-C4'-P energy: -52.532 tors. eta vs tors. theta energy: -122.447 Dist. restrs. and SS energy: 33.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -1309.431383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.431383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.668690 (E_RNA) where: Base-Base interactions energy: -961.159 where: short stacking energy: -384.677 Base-Backbone interact. energy: 3.152 local terms energy: -373.661150 where: bonds (distance) C4'-P energy: -88.836 bonds (distance) P-C4' energy: -94.225 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -58.458 tors. eta vs tors. theta energy: -69.943 Dist. restrs. and SS energy: 22.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1318.809712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.809712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.867739 (E_RNA) where: Base-Base interactions energy: -941.059 where: short stacking energy: -386.240 Base-Backbone interact. energy: -0.210 local terms energy: -397.598735 where: bonds (distance) C4'-P energy: -79.554 bonds (distance) P-C4' energy: -96.306 flat angles C4'-P-C4' energy: -94.605 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -74.989 Dist. restrs. and SS energy: 20.058 (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: 137 Temperature: 0.900000 Total energy: -1941.675897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.675897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.923524 (E_RNA) where: Base-Base interactions energy: -1381.251 where: short stacking energy: -558.264 Base-Backbone interact. energy: -0.334 local terms energy: -571.338712 where: bonds (distance) C4'-P energy: -109.218 bonds (distance) P-C4' energy: -119.884 flat angles C4'-P-C4' energy: -125.791 flat angles P-C4'-P energy: -77.139 tors. eta vs tors. theta energy: -139.306 Dist. restrs. and SS energy: 11.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -1893.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.237035 (E_RNA) where: Base-Base interactions energy: -1367.014 where: short stacking energy: -554.067 Base-Backbone interact. energy: -0.741 local terms energy: -536.482252 where: bonds (distance) C4'-P energy: -116.615 bonds (distance) P-C4' energy: -97.224 flat angles C4'-P-C4' energy: -115.760 flat angles P-C4'-P energy: -74.167 tors. eta vs tors. theta energy: -132.716 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -1679.064490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.064490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.596049 (E_RNA) where: Base-Base interactions energy: -1209.507 where: short stacking energy: -499.837 Base-Backbone interact. energy: -0.380 local terms energy: -491.709129 where: bonds (distance) C4'-P energy: -100.924 bonds (distance) P-C4' energy: -108.558 flat angles C4'-P-C4' energy: -121.304 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -115.566 Dist. restrs. and SS energy: 22.532 (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: 4 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -1640.566389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.566389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.819114 (E_RNA) where: Base-Base interactions energy: -1149.145 where: short stacking energy: -485.300 Base-Backbone interact. energy: -3.612 local terms energy: -506.061359 where: bonds (distance) C4'-P energy: -102.484 bonds (distance) P-C4' energy: -96.602 flat angles C4'-P-C4' energy: -108.207 flat angles P-C4'-P energy: -79.908 tors. eta vs tors. theta energy: -118.861 Dist. restrs. and SS energy: 18.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -1568.538118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.538118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.291692 (E_RNA) where: Base-Base interactions energy: -1107.774 where: short stacking energy: -466.330 Base-Backbone interact. energy: -2.743 local terms energy: -471.774912 where: bonds (distance) C4'-P energy: -100.906 bonds (distance) P-C4' energy: -110.028 flat angles C4'-P-C4' energy: -109.888 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -109.563 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -1469.732878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.732878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.982452 (E_RNA) where: Base-Base interactions energy: -1064.310 where: short stacking energy: -453.985 Base-Backbone interact. energy: 3.003 local terms energy: -447.675651 where: bonds (distance) C4'-P energy: -99.602 bonds (distance) P-C4' energy: -83.287 flat angles C4'-P-C4' energy: -108.548 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -109.265 Dist. restrs. and SS energy: 39.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -1336.851092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.851092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.505020 (E_RNA) where: Base-Base interactions energy: -993.123 where: short stacking energy: -373.531 Base-Backbone interact. energy: -3.415 local terms energy: -359.967289 where: bonds (distance) C4'-P energy: -83.567 bonds (distance) P-C4' energy: -69.708 flat angles C4'-P-C4' energy: -93.222 flat angles P-C4'-P energy: -49.643 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: 19.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1270.616395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.616395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.182115 (E_RNA) where: Base-Base interactions energy: -902.092 where: short stacking energy: -352.422 Base-Backbone interact. energy: 8.101 local terms energy: -392.191387 where: bonds (distance) C4'-P energy: -93.494 bonds (distance) P-C4' energy: -87.178 flat angles C4'-P-C4' energy: -88.614 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 15.566 (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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1959.101074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.101074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.724137 (E_RNA) where: Base-Base interactions energy: -1409.727 where: short stacking energy: -584.855 Base-Backbone interact. energy: -1.944 local terms energy: -557.053076 where: bonds (distance) C4'-P energy: -112.078 bonds (distance) P-C4' energy: -103.030 flat angles C4'-P-C4' energy: -116.083 flat angles P-C4'-P energy: -79.491 tors. eta vs tors. theta energy: -146.371 Dist. restrs. and SS energy: 9.623 (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: 7 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -1900.388845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.388845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.520096 (E_RNA) where: Base-Base interactions energy: -1397.464 where: short stacking energy: -559.377 Base-Backbone interact. energy: 3.708 local terms energy: -517.764127 where: bonds (distance) C4'-P energy: -91.931 bonds (distance) P-C4' energy: -113.737 flat angles C4'-P-C4' energy: -108.569 flat angles P-C4'-P energy: -69.290 tors. eta vs tors. theta energy: -134.238 Dist. restrs. and SS energy: 11.131 (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: 4 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -1688.801200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.801200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.955595 (E_RNA) where: Base-Base interactions energy: -1183.880 where: short stacking energy: -484.231 Base-Backbone interact. energy: -4.583 local terms energy: -512.492322 where: bonds (distance) C4'-P energy: -112.206 bonds (distance) P-C4' energy: -95.957 flat angles C4'-P-C4' energy: -106.968 flat angles P-C4'-P energy: -66.088 tors. eta vs tors. theta energy: -131.273 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: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -1621.215920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.215920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.704760 (E_RNA) where: Base-Base interactions energy: -1151.623 where: short stacking energy: -501.263 Base-Backbone interact. energy: -1.777 local terms energy: -486.304253 where: bonds (distance) C4'-P energy: -106.690 bonds (distance) P-C4' energy: -91.881 flat angles C4'-P-C4' energy: -107.797 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -121.186 Dist. restrs. and SS energy: 18.489 (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: 5 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -1588.521119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.521119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.894557 (E_RNA) where: Base-Base interactions energy: -1120.571 where: short stacking energy: -464.770 Base-Backbone interact. energy: -4.505 local terms energy: -476.817831 where: bonds (distance) C4'-P energy: -85.278 bonds (distance) P-C4' energy: -109.165 flat angles C4'-P-C4' energy: -108.686 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -110.853 Dist. restrs. and SS energy: 13.373 (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: 1 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -1456.356897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.356897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.358682 (E_RNA) where: Base-Base interactions energy: -1057.688 where: short stacking energy: -439.031 Base-Backbone interact. energy: -0.221 local terms energy: -434.449782 where: bonds (distance) C4'-P energy: -95.139 bonds (distance) P-C4' energy: -88.063 flat angles C4'-P-C4' energy: -85.747 flat angles P-C4'-P energy: -69.461 tors. eta vs tors. theta energy: -96.039 Dist. restrs. and SS energy: 36.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -1388.436836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.436836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.841213 (E_RNA) where: Base-Base interactions energy: -994.752 where: short stacking energy: -425.096 Base-Backbone interact. energy: -5.014 local terms energy: -404.075223 where: bonds (distance) C4'-P energy: -85.526 bonds (distance) P-C4' energy: -77.941 flat angles C4'-P-C4' energy: -85.981 flat angles P-C4'-P energy: -60.747 tors. eta vs tors. theta energy: -93.879 Dist. restrs. and SS energy: 15.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1248.425473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.425473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.173372 (E_RNA) where: Base-Base interactions energy: -902.962 where: short stacking energy: -387.885 Base-Backbone interact. energy: 2.658 local terms energy: -377.869101 where: bonds (distance) C4'-P energy: -86.291 bonds (distance) P-C4' energy: -81.370 flat angles C4'-P-C4' energy: -89.217 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: 29.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1957.717144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.717144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.927599 (E_RNA) where: Base-Base interactions energy: -1402.127 where: short stacking energy: -560.533 Base-Backbone interact. energy: -4.942 local terms energy: -560.858626 where: bonds (distance) C4'-P energy: -113.999 bonds (distance) P-C4' energy: -113.908 flat angles C4'-P-C4' energy: -114.017 flat angles P-C4'-P energy: -81.984 tors. eta vs tors. theta energy: -136.951 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -1937.197189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.197189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.809523 (E_RNA) where: Base-Base interactions energy: -1408.865 where: short stacking energy: -583.450 Base-Backbone interact. energy: -1.510 local terms energy: -537.434276 where: bonds (distance) C4'-P energy: -107.401 bonds (distance) P-C4' energy: -101.033 flat angles C4'-P-C4' energy: -118.525 flat angles P-C4'-P energy: -75.495 tors. eta vs tors. theta energy: -134.979 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: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -1682.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.114794 (E_RNA) where: Base-Base interactions energy: -1181.552 where: short stacking energy: -495.514 Base-Backbone interact. energy: -5.151 local terms energy: -507.412383 where: bonds (distance) C4'-P energy: -102.504 bonds (distance) P-C4' energy: -102.797 flat angles C4'-P-C4' energy: -120.840 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -120.588 Dist. restrs. and SS energy: 12.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -1640.600599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.600599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.386453 (E_RNA) where: Base-Base interactions energy: -1174.895 where: short stacking energy: -488.640 Base-Backbone interact. energy: -1.377 local terms energy: -483.114704 where: bonds (distance) C4'-P energy: -103.052 bonds (distance) P-C4' energy: -95.448 flat angles C4'-P-C4' energy: -106.345 flat angles P-C4'-P energy: -57.070 tors. eta vs tors. theta energy: -121.201 Dist. restrs. and SS energy: 18.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -1519.494062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.494062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.866875 (E_RNA) where: Base-Base interactions energy: -1124.416 where: short stacking energy: -459.451 Base-Backbone interact. energy: 2.641 local terms energy: -418.091437 where: bonds (distance) C4'-P energy: -89.717 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -95.083 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -100.190 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -1487.947575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.947575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.693932 (E_RNA) where: Base-Base interactions energy: -1064.639 where: short stacking energy: -453.703 Base-Backbone interact. energy: -3.390 local terms energy: -460.664922 where: bonds (distance) C4'-P energy: -86.437 bonds (distance) P-C4' energy: -94.715 flat angles C4'-P-C4' energy: -104.182 flat angles P-C4'-P energy: -80.894 tors. eta vs tors. theta energy: -94.437 Dist. restrs. and SS energy: 40.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -1390.072052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.072052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.851423 (E_RNA) where: Base-Base interactions energy: -1021.725 where: short stacking energy: -409.201 Base-Backbone interact. energy: 6.268 local terms energy: -390.394914 where: bonds (distance) C4'-P energy: -86.602 bonds (distance) P-C4' energy: -96.075 flat angles C4'-P-C4' energy: -84.451 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 15.779 (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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1286.971461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.971461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.539533 (E_RNA) where: Base-Base interactions energy: -911.054 where: short stacking energy: -373.564 Base-Backbone interact. energy: 1.319 local terms energy: -397.804126 where: bonds (distance) C4'-P energy: -85.227 bonds (distance) P-C4' energy: -78.550 flat angles C4'-P-C4' energy: -104.537 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 20.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1981.988348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.988348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.836833 (E_RNA) where: Base-Base interactions energy: -1453.933 where: short stacking energy: -602.352 Base-Backbone interact. energy: 0.711 local terms energy: -539.614860 where: bonds (distance) C4'-P energy: -109.882 bonds (distance) P-C4' energy: -103.358 flat angles C4'-P-C4' energy: -107.248 flat angles P-C4'-P energy: -83.643 tors. eta vs tors. theta energy: -135.484 Dist. restrs. and SS energy: 10.848 (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: 6 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -1868.232810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.232810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.432830 (E_RNA) where: Base-Base interactions energy: -1361.963 where: short stacking energy: -563.108 Base-Backbone interact. energy: -3.988 local terms energy: -516.481700 where: bonds (distance) C4'-P energy: -115.820 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -110.164 flat angles P-C4'-P energy: -60.975 tors. eta vs tors. theta energy: -134.997 Dist. restrs. and SS energy: 14.200 (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: 4 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -1681.859770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.859770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.509113 (E_RNA) where: Base-Base interactions energy: -1198.440 where: short stacking energy: -519.536 Base-Backbone interact. energy: -2.098 local terms energy: -493.970209 where: bonds (distance) C4'-P energy: -101.118 bonds (distance) P-C4' energy: -91.031 flat angles C4'-P-C4' energy: -113.964 flat angles P-C4'-P energy: -65.062 tors. eta vs tors. theta energy: -122.795 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: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -1589.589160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.589160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.409849 (E_RNA) where: Base-Base interactions energy: -1129.359 where: short stacking energy: -496.217 Base-Backbone interact. energy: -0.753 local terms energy: -482.297395 where: bonds (distance) C4'-P energy: -96.110 bonds (distance) P-C4' energy: -94.392 flat angles C4'-P-C4' energy: -112.391 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -112.514 Dist. restrs. and SS energy: 22.821 (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: 140 Temperature: 1.157143 Total energy: -1490.373183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.373183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.025959 (E_RNA) where: Base-Base interactions energy: -1062.171 where: short stacking energy: -453.688 Base-Backbone interact. energy: -2.531 local terms energy: -449.323692 where: bonds (distance) C4'-P energy: -92.595 bonds (distance) P-C4' energy: -88.878 flat angles C4'-P-C4' energy: -98.173 flat angles P-C4'-P energy: -66.711 tors. eta vs tors. theta energy: -102.966 Dist. restrs. and SS energy: 23.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -1465.858568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.858568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.433722 (E_RNA) where: Base-Base interactions energy: -1059.482 where: short stacking energy: -473.044 Base-Backbone interact. energy: 1.492 local terms energy: -443.443903 where: bonds (distance) C4'-P energy: -89.233 bonds (distance) P-C4' energy: -79.592 flat angles C4'-P-C4' energy: -97.041 flat angles P-C4'-P energy: -73.766 tors. eta vs tors. theta energy: -103.812 Dist. restrs. and SS energy: 35.575 (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: 3 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -1382.103758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.103758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.193165 (E_RNA) where: Base-Base interactions energy: -1016.365 where: short stacking energy: -391.478 Base-Backbone interact. energy: 3.732 local terms energy: -394.560047 where: bonds (distance) C4'-P energy: -82.521 bonds (distance) P-C4' energy: -99.927 flat angles C4'-P-C4' energy: -94.370 flat angles P-C4'-P energy: -46.846 tors. eta vs tors. theta energy: -70.897 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1275.712166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.712166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.747964 (E_RNA) where: Base-Base interactions energy: -912.239 where: short stacking energy: -377.105 Base-Backbone interact. energy: 4.425 local terms energy: -388.933639 where: bonds (distance) C4'-P energy: -79.345 bonds (distance) P-C4' energy: -105.375 flat angles C4'-P-C4' energy: -85.174 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: 21.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1971.775178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.775178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.152999 (E_RNA) where: Base-Base interactions energy: -1419.877 where: short stacking energy: -585.124 Base-Backbone interact. energy: -0.002 local terms energy: -565.273879 where: bonds (distance) C4'-P energy: -112.777 bonds (distance) P-C4' energy: -118.331 flat angles C4'-P-C4' energy: -121.816 flat angles P-C4'-P energy: -79.866 tors. eta vs tors. theta energy: -132.483 Dist. restrs. and SS energy: 13.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -1870.314658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.314658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.299140 (E_RNA) where: Base-Base interactions energy: -1323.776 where: short stacking energy: -540.461 Base-Backbone interact. energy: -2.156 local terms energy: -557.366862 where: bonds (distance) C4'-P energy: -113.017 bonds (distance) P-C4' energy: -110.034 flat angles C4'-P-C4' energy: -127.046 flat angles P-C4'-P energy: -77.946 tors. eta vs tors. theta energy: -129.323 Dist. restrs. and SS energy: 12.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -1681.376137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.376137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.680987 (E_RNA) where: Base-Base interactions energy: -1181.700 where: short stacking energy: -511.444 Base-Backbone interact. energy: -0.820 local terms energy: -517.161652 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -100.805 flat angles C4'-P-C4' energy: -107.981 flat angles P-C4'-P energy: -80.011 tors. eta vs tors. theta energy: -121.730 Dist. restrs. and SS energy: 18.305 (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: 141 Temperature: 1.092857 Total energy: -1645.984549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.984549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.461448 (E_RNA) where: Base-Base interactions energy: -1197.616 where: short stacking energy: -519.965 Base-Backbone interact. energy: -2.895 local terms energy: -465.950505 where: bonds (distance) C4'-P energy: -96.348 bonds (distance) P-C4' energy: -88.996 flat angles C4'-P-C4' energy: -113.380 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -117.694 Dist. restrs. and SS energy: 20.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -1519.209474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.209474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.164570 (E_RNA) where: Base-Base interactions energy: -1095.623 where: short stacking energy: -458.525 Base-Backbone interact. energy: 1.538 local terms energy: -443.079788 where: bonds (distance) C4'-P energy: -90.140 bonds (distance) P-C4' energy: -101.656 flat angles C4'-P-C4' energy: -85.101 flat angles P-C4'-P energy: -69.119 tors. eta vs tors. theta energy: -97.064 Dist. restrs. and SS energy: 17.955 (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: 1 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -1424.889093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.889093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.044513 (E_RNA) where: Base-Base interactions energy: -1031.380 where: short stacking energy: -435.850 Base-Backbone interact. energy: -1.430 local terms energy: -425.234157 where: bonds (distance) C4'-P energy: -68.776 bonds (distance) P-C4' energy: -95.349 flat angles C4'-P-C4' energy: -91.247 flat angles P-C4'-P energy: -74.539 tors. eta vs tors. theta energy: -95.323 Dist. restrs. and SS energy: 33.155 (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: 3 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -1421.184116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.184116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.066425 (E_RNA) where: Base-Base interactions energy: -1026.485 where: short stacking energy: -398.249 Base-Backbone interact. energy: 3.388 local terms energy: -421.969321 where: bonds (distance) C4'-P energy: -96.639 bonds (distance) P-C4' energy: -113.289 flat angles C4'-P-C4' energy: -89.553 flat angles P-C4'-P energy: -53.321 tors. eta vs tors. theta energy: -69.168 Dist. restrs. and SS energy: 23.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1265.902653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.902653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.973637 (E_RNA) where: Base-Base interactions energy: -901.807 where: short stacking energy: -378.950 Base-Backbone interact. energy: -1.490 local terms energy: -390.677291 where: bonds (distance) C4'-P energy: -81.735 bonds (distance) P-C4' energy: -83.441 flat angles C4'-P-C4' energy: -91.202 flat angles P-C4'-P energy: -59.431 tors. eta vs tors. theta energy: -74.868 Dist. restrs. and SS energy: 28.071 (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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1974.663500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.663500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.416580 (E_RNA) where: Base-Base interactions energy: -1419.086 where: short stacking energy: -575.594 Base-Backbone interact. energy: 0.193 local terms energy: -572.523328 where: bonds (distance) C4'-P energy: -114.110 bonds (distance) P-C4' energy: -116.672 flat angles C4'-P-C4' energy: -123.992 flat angles P-C4'-P energy: -84.304 tors. eta vs tors. theta energy: -133.444 Dist. restrs. and SS energy: 16.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -1872.963261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.963261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.710543 (E_RNA) where: Base-Base interactions energy: -1326.444 where: short stacking energy: -542.996 Base-Backbone interact. energy: -3.025 local terms energy: -554.241016 where: bonds (distance) C4'-P energy: -99.253 bonds (distance) P-C4' energy: -125.108 flat angles C4'-P-C4' energy: -112.979 flat angles P-C4'-P energy: -83.543 tors. eta vs tors. theta energy: -133.358 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -1652.725350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.725350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.514440 (E_RNA) where: Base-Base interactions energy: -1170.807 where: short stacking energy: -522.016 Base-Backbone interact. energy: -0.195 local terms energy: -506.512796 where: bonds (distance) C4'-P energy: -101.141 bonds (distance) P-C4' energy: -108.896 flat angles C4'-P-C4' energy: -103.652 flat angles P-C4'-P energy: -70.601 tors. eta vs tors. theta energy: -122.222 Dist. restrs. and SS energy: 24.789 (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: 4 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -1656.630844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.630844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.216268 (E_RNA) where: Base-Base interactions energy: -1175.654 where: short stacking energy: -502.751 Base-Backbone interact. energy: -2.534 local terms energy: -495.028951 where: bonds (distance) C4'-P energy: -91.082 bonds (distance) P-C4' energy: -106.700 flat angles C4'-P-C4' energy: -109.069 flat angles P-C4'-P energy: -59.191 tors. eta vs tors. theta energy: -128.986 Dist. restrs. and SS energy: 16.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -1507.561993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.561993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.896049 (E_RNA) where: Base-Base interactions energy: -1041.560 where: short stacking energy: -450.571 Base-Backbone interact. energy: -1.545 local terms energy: -480.791227 where: bonds (distance) C4'-P energy: -96.947 bonds (distance) P-C4' energy: -107.551 flat angles C4'-P-C4' energy: -114.431 flat angles P-C4'-P energy: -56.691 tors. eta vs tors. theta energy: -105.172 Dist. restrs. and SS energy: 16.334 (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: 1 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -1469.207502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.207502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.496957 (E_RNA) where: Base-Base interactions energy: -1047.957 where: short stacking energy: -423.169 Base-Backbone interact. energy: -4.068 local terms energy: -456.471028 where: bonds (distance) C4'-P energy: -81.836 bonds (distance) P-C4' energy: -95.017 flat angles C4'-P-C4' energy: -99.153 flat angles P-C4'-P energy: -68.186 tors. eta vs tors. theta energy: -112.279 Dist. restrs. and SS energy: 39.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -1303.888065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.888065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.920813 (E_RNA) where: Base-Base interactions energy: -933.423 where: short stacking energy: -424.526 Base-Backbone interact. energy: 0.758 local terms energy: -397.255047 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -102.553 flat angles C4'-P-C4' energy: -98.343 flat angles P-C4'-P energy: -53.874 tors. eta vs tors. theta energy: -91.584 Dist. restrs. and SS energy: 26.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1336.773368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.773368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.456578 (E_RNA) where: Base-Base interactions energy: -953.017 where: short stacking energy: -381.229 Base-Backbone interact. energy: 7.249 local terms energy: -407.688908 where: bonds (distance) C4'-P energy: -92.247 bonds (distance) P-C4' energy: -96.432 flat angles C4'-P-C4' energy: -97.693 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -75.453 Dist. restrs. and SS energy: 16.683 (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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1972.157529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.157529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.513870 (E_RNA) where: Base-Base interactions energy: -1431.007 where: short stacking energy: -578.046 Base-Backbone interact. energy: 0.602 local terms energy: -555.108763 where: bonds (distance) C4'-P energy: -111.372 bonds (distance) P-C4' energy: -105.985 flat angles C4'-P-C4' energy: -126.758 flat angles P-C4'-P energy: -75.271 tors. eta vs tors. theta energy: -135.722 Dist. restrs. and SS energy: 13.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -1860.888067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.888067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.766863 (E_RNA) where: Base-Base interactions energy: -1323.018 where: short stacking energy: -536.696 Base-Backbone interact. energy: -0.507 local terms energy: -548.241442 where: bonds (distance) C4'-P energy: -104.909 bonds (distance) P-C4' energy: -113.209 flat angles C4'-P-C4' energy: -115.499 flat angles P-C4'-P energy: -79.372 tors. eta vs tors. theta energy: -135.252 Dist. restrs. and SS energy: 10.879 (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: 8 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -1681.093017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.093017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.509982 (E_RNA) where: Base-Base interactions energy: -1197.801 where: short stacking energy: -519.051 Base-Backbone interact. energy: 1.085 local terms energy: -501.793848 where: bonds (distance) C4'-P energy: -101.801 bonds (distance) P-C4' energy: -112.288 flat angles C4'-P-C4' energy: -105.888 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -126.002 Dist. restrs. and SS energy: 17.417 (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: 4 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -1625.630573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.630573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.521505 (E_RNA) where: Base-Base interactions energy: -1182.928 where: short stacking energy: -483.926 Base-Backbone interact. energy: -2.604 local terms energy: -452.988983 where: bonds (distance) C4'-P energy: -105.129 bonds (distance) P-C4' energy: -86.084 flat angles C4'-P-C4' energy: -99.124 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -118.280 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -1548.656412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.656412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.337818 (E_RNA) where: Base-Base interactions energy: -1101.433 where: short stacking energy: -462.342 Base-Backbone interact. energy: 2.874 local terms energy: -469.778596 where: bonds (distance) C4'-P energy: -85.014 bonds (distance) P-C4' energy: -94.583 flat angles C4'-P-C4' energy: -113.731 flat angles P-C4'-P energy: -65.438 tors. eta vs tors. theta energy: -111.013 Dist. restrs. and SS energy: 19.681 (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: 1 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -1450.360737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.360737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.955905 (E_RNA) where: Base-Base interactions energy: -1040.492 where: short stacking energy: -444.289 Base-Backbone interact. energy: -3.996 local terms energy: -435.468264 where: bonds (distance) C4'-P energy: -92.331 bonds (distance) P-C4' energy: -88.087 flat angles C4'-P-C4' energy: -91.133 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -101.648 Dist. restrs. and SS energy: 29.595 (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: 2 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -1394.909212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.909212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.416806 (E_RNA) where: Base-Base interactions energy: -1006.034 where: short stacking energy: -430.411 Base-Backbone interact. energy: 3.057 local terms energy: -418.439034 where: bonds (distance) C4'-P energy: -91.743 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -86.403 flat angles P-C4'-P energy: -65.342 tors. eta vs tors. theta energy: -93.671 Dist. restrs. and SS energy: 26.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1366.140774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.140774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.042018 (E_RNA) where: Base-Base interactions energy: -978.502 where: short stacking energy: -418.901 Base-Backbone interact. energy: -0.579 local terms energy: -408.960636 where: bonds (distance) C4'-P energy: -80.450 bonds (distance) P-C4' energy: -91.150 flat angles C4'-P-C4' energy: -97.786 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -96.899 Dist. restrs. and SS energy: 21.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1991.127225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.127225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.011930 (E_RNA) where: Base-Base interactions energy: -1434.609 where: short stacking energy: -594.967 Base-Backbone interact. energy: -3.061 local terms energy: -567.341693 where: bonds (distance) C4'-P energy: -110.786 bonds (distance) P-C4' energy: -117.944 flat angles C4'-P-C4' energy: -120.634 flat angles P-C4'-P energy: -75.756 tors. eta vs tors. theta energy: -142.222 Dist. restrs. and SS energy: 13.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -1856.216433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.216433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.661807 (E_RNA) where: Base-Base interactions energy: -1349.674 where: short stacking energy: -545.711 Base-Backbone interact. energy: -2.890 local terms energy: -515.098210 where: bonds (distance) C4'-P energy: -90.611 bonds (distance) P-C4' energy: -98.749 flat angles C4'-P-C4' energy: -110.087 flat angles P-C4'-P energy: -78.760 tors. eta vs tors. theta energy: -136.892 Dist. restrs. and SS energy: 11.445 (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: 8 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -1669.904261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.904261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.004763 (E_RNA) where: Base-Base interactions energy: -1194.368 where: short stacking energy: -511.233 Base-Backbone interact. energy: -0.588 local terms energy: -488.048914 where: bonds (distance) C4'-P energy: -99.259 bonds (distance) P-C4' energy: -90.371 flat angles C4'-P-C4' energy: -108.977 flat angles P-C4'-P energy: -72.378 tors. eta vs tors. theta energy: -117.064 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -1645.141167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.141167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.377123 (E_RNA) where: Base-Base interactions energy: -1184.099 where: short stacking energy: -478.360 Base-Backbone interact. energy: -4.701 local terms energy: -468.576635 where: bonds (distance) C4'-P energy: -90.338 bonds (distance) P-C4' energy: -102.315 flat angles C4'-P-C4' energy: -109.429 flat angles P-C4'-P energy: -57.555 tors. eta vs tors. theta energy: -108.939 Dist. restrs. and SS energy: 12.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -1557.802494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.802494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.575033 (E_RNA) where: Base-Base interactions energy: -1096.353 where: short stacking energy: -462.837 Base-Backbone interact. energy: -1.792 local terms energy: -476.430433 where: bonds (distance) C4'-P energy: -89.968 bonds (distance) P-C4' energy: -90.955 flat angles C4'-P-C4' energy: -116.923 flat angles P-C4'-P energy: -68.569 tors. eta vs tors. theta energy: -110.016 Dist. restrs. and SS energy: 16.773 (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: 1 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -1481.261386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.261386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.998333 (E_RNA) where: Base-Base interactions energy: -1026.353 where: short stacking energy: -438.070 Base-Backbone interact. energy: -3.084 local terms energy: -480.561598 where: bonds (distance) C4'-P energy: -83.443 bonds (distance) P-C4' energy: -97.448 flat angles C4'-P-C4' energy: -113.866 flat angles P-C4'-P energy: -70.931 tors. eta vs tors. theta energy: -114.874 Dist. restrs. and SS energy: 28.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -1392.376458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.376458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.534683 (E_RNA) where: Base-Base interactions energy: -985.779 where: short stacking energy: -427.132 Base-Backbone interact. energy: -5.243 local terms energy: -429.512110 where: bonds (distance) C4'-P energy: -72.053 bonds (distance) P-C4' energy: -116.370 flat angles C4'-P-C4' energy: -87.366 flat angles P-C4'-P energy: -58.931 tors. eta vs tors. theta energy: -94.793 Dist. restrs. and SS energy: 28.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1335.867948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.867948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.842878 (E_RNA) where: Base-Base interactions energy: -983.013 where: short stacking energy: -402.860 Base-Backbone interact. energy: 8.326 local terms energy: -381.156228 where: bonds (distance) C4'-P energy: -78.700 bonds (distance) P-C4' energy: -79.906 flat angles C4'-P-C4' energy: -98.161 flat angles P-C4'-P energy: -52.306 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 19.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1993.881923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.881923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.279364 (E_RNA) where: Base-Base interactions energy: -1422.183 where: short stacking energy: -585.987 Base-Backbone interact. energy: -1.504 local terms energy: -584.591935 where: bonds (distance) C4'-P energy: -116.832 bonds (distance) P-C4' energy: -122.128 flat angles C4'-P-C4' energy: -120.941 flat angles P-C4'-P energy: -85.987 tors. eta vs tors. theta energy: -138.704 Dist. restrs. and SS energy: 14.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -1863.729317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.729317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.217393 (E_RNA) where: Base-Base interactions energy: -1324.802 where: short stacking energy: -532.654 Base-Backbone interact. energy: -0.695 local terms energy: -547.720264 where: bonds (distance) C4'-P energy: -115.952 bonds (distance) P-C4' energy: -98.590 flat angles C4'-P-C4' energy: -120.486 flat angles P-C4'-P energy: -77.947 tors. eta vs tors. theta energy: -134.746 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: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -1666.084798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.084798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.559943 (E_RNA) where: Base-Base interactions energy: -1204.395 where: short stacking energy: -531.000 Base-Backbone interact. energy: -0.272 local terms energy: -475.893479 where: bonds (distance) C4'-P energy: -105.896 bonds (distance) P-C4' energy: -87.136 flat angles C4'-P-C4' energy: -104.327 flat angles P-C4'-P energy: -56.898 tors. eta vs tors. theta energy: -121.636 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -1665.560030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.560030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.187420 (E_RNA) where: Base-Base interactions energy: -1189.352 where: short stacking energy: -494.053 Base-Backbone interact. energy: -6.866 local terms energy: -480.969049 where: bonds (distance) C4'-P energy: -95.786 bonds (distance) P-C4' energy: -107.719 flat angles C4'-P-C4' energy: -95.493 flat angles P-C4'-P energy: -69.480 tors. eta vs tors. theta energy: -112.491 Dist. restrs. and SS energy: 11.627 (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: 5 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -1571.196479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.196479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.285091 (E_RNA) where: Base-Base interactions energy: -1149.469 where: short stacking energy: -479.662 Base-Backbone interact. energy: 0.685 local terms energy: -446.501125 where: bonds (distance) C4'-P energy: -82.549 bonds (distance) P-C4' energy: -84.177 flat angles C4'-P-C4' energy: -117.226 flat angles P-C4'-P energy: -51.564 tors. eta vs tors. theta energy: -110.985 Dist. restrs. and SS energy: 24.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -1474.648998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.648998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.071305 (E_RNA) where: Base-Base interactions energy: -1027.766 where: short stacking energy: -437.387 Base-Backbone interact. energy: 0.299 local terms energy: -474.604818 where: bonds (distance) C4'-P energy: -88.624 bonds (distance) P-C4' energy: -99.442 flat angles C4'-P-C4' energy: -102.832 flat angles P-C4'-P energy: -75.546 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: 27.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -1345.001275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.001275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.756459 (E_RNA) where: Base-Base interactions energy: -942.067 where: short stacking energy: -392.644 Base-Backbone interact. energy: 3.330 local terms energy: -437.020199 where: bonds (distance) C4'-P energy: -108.177 bonds (distance) P-C4' energy: -100.102 flat angles C4'-P-C4' energy: -99.526 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -78.148 Dist. restrs. and SS energy: 30.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1265.464117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.464117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.717722 (E_RNA) where: Base-Base interactions energy: -921.222 where: short stacking energy: -374.267 Base-Backbone interact. energy: -0.549 local terms energy: -361.946170 where: bonds (distance) C4'-P energy: -88.168 bonds (distance) P-C4' energy: -79.201 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: 18.254 (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: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1982.360051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.360051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.824521 (E_RNA) where: Base-Base interactions energy: -1433.125 where: short stacking energy: -583.934 Base-Backbone interact. energy: -3.635 local terms energy: -560.065241 where: bonds (distance) C4'-P energy: -110.122 bonds (distance) P-C4' energy: -111.651 flat angles C4'-P-C4' energy: -117.050 flat angles P-C4'-P energy: -70.436 tors. eta vs tors. theta energy: -150.807 Dist. restrs. and SS energy: 14.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -1901.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.096156 (E_RNA) where: Base-Base interactions energy: -1364.796 where: short stacking energy: -565.611 Base-Backbone interact. energy: -2.467 local terms energy: -545.833679 where: bonds (distance) C4'-P energy: -111.961 bonds (distance) P-C4' energy: -107.402 flat angles C4'-P-C4' energy: -119.819 flat angles P-C4'-P energy: -69.728 tors. eta vs tors. theta energy: -136.924 Dist. restrs. and SS energy: 11.937 (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: 8 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -1690.259258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.259258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.474630 (E_RNA) where: Base-Base interactions energy: -1195.532 where: short stacking energy: -522.316 Base-Backbone interact. energy: -1.147 local terms energy: -509.795838 where: bonds (distance) C4'-P energy: -84.617 bonds (distance) P-C4' energy: -96.727 flat angles C4'-P-C4' energy: -125.768 flat angles P-C4'-P energy: -79.065 tors. eta vs tors. theta energy: -123.620 Dist. restrs. and SS energy: 16.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -1692.605854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.605854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.610729 (E_RNA) where: Base-Base interactions energy: -1236.118 where: short stacking energy: -551.038 Base-Backbone interact. energy: 0.723 local terms energy: -471.216254 where: bonds (distance) C4'-P energy: -88.224 bonds (distance) P-C4' energy: -85.861 flat angles C4'-P-C4' energy: -106.570 flat angles P-C4'-P energy: -65.565 tors. eta vs tors. theta energy: -124.996 Dist. restrs. and SS energy: 14.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -1557.104090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.104090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.348925 (E_RNA) where: Base-Base interactions energy: -1088.531 where: short stacking energy: -461.268 Base-Backbone interact. energy: -4.493 local terms energy: -479.325078 where: bonds (distance) C4'-P energy: -98.367 bonds (distance) P-C4' energy: -101.223 flat angles C4'-P-C4' energy: -107.915 flat angles P-C4'-P energy: -56.091 tors. eta vs tors. theta energy: -115.730 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: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -1448.199347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.199347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.512759 (E_RNA) where: Base-Base interactions energy: -1042.771 where: short stacking energy: -442.086 Base-Backbone interact. energy: 0.252 local terms energy: -432.993737 where: bonds (distance) C4'-P energy: -76.120 bonds (distance) P-C4' energy: -90.595 flat angles C4'-P-C4' energy: -110.483 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -109.291 Dist. restrs. and SS energy: 27.313 (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: 2 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -1335.462739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.462739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.716280 (E_RNA) where: Base-Base interactions energy: -939.600 where: short stacking energy: -397.061 Base-Backbone interact. energy: 0.360 local terms energy: -414.476256 where: bonds (distance) C4'-P energy: -95.895 bonds (distance) P-C4' energy: -82.420 flat angles C4'-P-C4' energy: -90.277 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -89.567 Dist. restrs. and SS energy: 18.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1267.349334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.349334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.215703 (E_RNA) where: Base-Base interactions energy: -905.847 where: short stacking energy: -366.352 Base-Backbone interact. energy: 7.105 local terms energy: -386.474166 where: bonds (distance) C4'-P energy: -90.265 bonds (distance) P-C4' energy: -96.631 flat angles C4'-P-C4' energy: -70.856 flat angles P-C4'-P energy: -56.575 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: 17.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2000.898471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.898471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.406248 (E_RNA) where: Base-Base interactions energy: -1447.251 where: short stacking energy: -590.938 Base-Backbone interact. energy: 3.888 local terms energy: -571.043180 where: bonds (distance) C4'-P energy: -102.047 bonds (distance) P-C4' energy: -116.695 flat angles C4'-P-C4' energy: -121.151 flat angles P-C4'-P energy: -84.799 tors. eta vs tors. theta energy: -146.351 Dist. restrs. and SS energy: 13.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -1853.782905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.782905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.683496 (E_RNA) where: Base-Base interactions energy: -1329.827 where: short stacking energy: -565.856 Base-Backbone interact. energy: -2.806 local terms energy: -534.050761 where: bonds (distance) C4'-P energy: -90.626 bonds (distance) P-C4' energy: -106.426 flat angles C4'-P-C4' energy: -112.618 flat angles P-C4'-P energy: -75.255 tors. eta vs tors. theta energy: -149.125 Dist. restrs. and SS energy: 12.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -1692.103075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.103075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.229577 (E_RNA) where: Base-Base interactions energy: -1186.688 where: short stacking energy: -499.933 Base-Backbone interact. energy: -1.083 local terms energy: -522.458804 where: bonds (distance) C4'-P energy: -112.206 bonds (distance) P-C4' energy: -98.001 flat angles C4'-P-C4' energy: -116.852 flat angles P-C4'-P energy: -71.710 tors. eta vs tors. theta energy: -123.690 Dist. restrs. and SS energy: 18.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -1692.397316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.397316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.849502 (E_RNA) where: Base-Base interactions energy: -1200.321 where: short stacking energy: -506.509 Base-Backbone interact. energy: 0.497 local terms energy: -501.025133 where: bonds (distance) C4'-P energy: -99.401 bonds (distance) P-C4' energy: -107.838 flat angles C4'-P-C4' energy: -101.924 flat angles P-C4'-P energy: -75.398 tors. eta vs tors. theta energy: -116.463 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -1516.218497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.218497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.417175 (E_RNA) where: Base-Base interactions energy: -1074.549 where: short stacking energy: -466.224 Base-Backbone interact. energy: -2.210 local terms energy: -458.658255 where: bonds (distance) C4'-P energy: -83.021 bonds (distance) P-C4' energy: -107.866 flat angles C4'-P-C4' energy: -102.772 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -108.113 Dist. restrs. and SS energy: 19.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -1440.777740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.777740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.396802 (E_RNA) where: Base-Base interactions energy: -1029.018 where: short stacking energy: -447.697 Base-Backbone interact. energy: -1.459 local terms energy: -441.919952 where: bonds (distance) C4'-P energy: -91.292 bonds (distance) P-C4' energy: -88.759 flat angles C4'-P-C4' energy: -105.269 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -104.624 Dist. restrs. and SS energy: 31.619 (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: 2 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -1306.362136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.619931 (E_RNA) where: Base-Base interactions energy: -939.529 where: short stacking energy: -394.460 Base-Backbone interact. energy: -1.106 local terms energy: -389.984989 where: bonds (distance) C4'-P energy: -72.759 bonds (distance) P-C4' energy: -82.179 flat angles C4'-P-C4' energy: -93.018 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -80.794 Dist. restrs. and SS energy: 24.258 (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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1235.561765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.561765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.759905 (E_RNA) where: Base-Base interactions energy: -900.854 where: short stacking energy: -370.235 Base-Backbone interact. energy: 6.998 local terms energy: -358.903836 where: bonds (distance) C4'-P energy: -78.419 bonds (distance) P-C4' energy: -83.659 flat angles C4'-P-C4' energy: -88.350 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -74.523 Dist. restrs. and SS energy: 17.198 (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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2014.285751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.285751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.950697 (E_RNA) where: Base-Base interactions energy: -1464.677 where: short stacking energy: -599.333 Base-Backbone interact. energy: -1.448 local terms energy: -562.825828 where: bonds (distance) C4'-P energy: -97.971 bonds (distance) P-C4' energy: -112.596 flat angles C4'-P-C4' energy: -121.830 flat angles P-C4'-P energy: -84.184 tors. eta vs tors. theta energy: -146.246 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -1895.218598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.218598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.668758 (E_RNA) where: Base-Base interactions energy: -1362.747 where: short stacking energy: -577.452 Base-Backbone interact. energy: -5.791 local terms energy: -540.130956 where: bonds (distance) C4'-P energy: -108.713 bonds (distance) P-C4' energy: -108.898 flat angles C4'-P-C4' energy: -110.171 flat angles P-C4'-P energy: -76.066 tors. eta vs tors. theta energy: -136.283 Dist. restrs. and SS energy: 13.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -1743.759602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.759602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.393563 (E_RNA) where: Base-Base interactions energy: -1238.051 where: short stacking energy: -527.627 Base-Backbone interact. energy: -0.352 local terms energy: -516.990941 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -114.105 flat angles C4'-P-C4' energy: -106.445 flat angles P-C4'-P energy: -68.100 tors. eta vs tors. theta energy: -119.464 Dist. restrs. and SS energy: 11.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -1668.759910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.759910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.397058 (E_RNA) where: Base-Base interactions energy: -1206.135 where: short stacking energy: -512.162 Base-Backbone interact. energy: 4.389 local terms energy: -478.650461 where: bonds (distance) C4'-P energy: -94.943 bonds (distance) P-C4' energy: -102.386 flat angles C4'-P-C4' energy: -99.882 flat angles P-C4'-P energy: -65.810 tors. eta vs tors. theta energy: -115.630 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -1574.447191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.447191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.017727 (E_RNA) where: Base-Base interactions energy: -1092.409 where: short stacking energy: -465.792 Base-Backbone interact. energy: -0.298 local terms energy: -495.310894 where: bonds (distance) C4'-P energy: -95.796 bonds (distance) P-C4' energy: -92.557 flat angles C4'-P-C4' energy: -120.302 flat angles P-C4'-P energy: -66.629 tors. eta vs tors. theta energy: -120.027 Dist. restrs. and SS energy: 13.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -1457.524828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.524828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.705511 (E_RNA) where: Base-Base interactions energy: -1043.832 where: short stacking energy: -438.201 Base-Backbone interact. energy: 0.744 local terms energy: -448.617581 where: bonds (distance) C4'-P energy: -80.588 bonds (distance) P-C4' energy: -86.916 flat angles C4'-P-C4' energy: -111.440 flat angles P-C4'-P energy: -71.676 tors. eta vs tors. theta energy: -97.997 Dist. restrs. and SS energy: 34.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -1295.212649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.212649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.597545 (E_RNA) where: Base-Base interactions energy: -910.497 where: short stacking energy: -375.152 Base-Backbone interact. energy: 4.690 local terms energy: -408.790342 where: bonds (distance) C4'-P energy: -104.543 bonds (distance) P-C4' energy: -98.874 flat angles C4'-P-C4' energy: -89.670 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 19.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1322.559451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.559451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.988488 (E_RNA) where: Base-Base interactions energy: -950.950 where: short stacking energy: -406.830 Base-Backbone interact. energy: 2.103 local terms energy: -400.142418 where: bonds (distance) C4'-P energy: -85.606 bonds (distance) P-C4' energy: -91.038 flat angles C4'-P-C4' energy: -84.721 flat angles P-C4'-P energy: -59.612 tors. eta vs tors. theta energy: -79.166 Dist. restrs. and SS energy: 26.429 (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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2006.121435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.121435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.079430 (E_RNA) where: Base-Base interactions energy: -1450.537 where: short stacking energy: -602.799 Base-Backbone interact. energy: -0.503 local terms energy: -568.039957 where: bonds (distance) C4'-P energy: -104.132 bonds (distance) P-C4' energy: -115.002 flat angles C4'-P-C4' energy: -130.199 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -145.980 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -1888.070310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.070310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.871000 (E_RNA) where: Base-Base interactions energy: -1371.498 where: short stacking energy: -586.345 Base-Backbone interact. energy: -1.781 local terms energy: -526.591718 where: bonds (distance) C4'-P energy: -102.125 bonds (distance) P-C4' energy: -94.973 flat angles C4'-P-C4' energy: -113.378 flat angles P-C4'-P energy: -83.872 tors. eta vs tors. theta energy: -132.244 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: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -1710.664579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.664579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.533920 (E_RNA) where: Base-Base interactions energy: -1231.109 where: short stacking energy: -522.069 Base-Backbone interact. energy: -1.172 local terms energy: -495.252629 where: bonds (distance) C4'-P energy: -113.911 bonds (distance) P-C4' energy: -102.347 flat angles C4'-P-C4' energy: -104.938 flat angles P-C4'-P energy: -55.332 tors. eta vs tors. theta energy: -118.725 Dist. restrs. and SS energy: 16.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -1648.928494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.928494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.842181 (E_RNA) where: Base-Base interactions energy: -1167.104 where: short stacking energy: -481.763 Base-Backbone interact. energy: -3.066 local terms energy: -490.672279 where: bonds (distance) C4'-P energy: -87.940 bonds (distance) P-C4' energy: -108.691 flat angles C4'-P-C4' energy: -122.437 flat angles P-C4'-P energy: -56.740 tors. eta vs tors. theta energy: -114.864 Dist. restrs. and SS energy: 11.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -1583.037611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.037611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.902269 (E_RNA) where: Base-Base interactions energy: -1101.011 where: short stacking energy: -486.957 Base-Backbone interact. energy: 0.288 local terms energy: -496.179440 where: bonds (distance) C4'-P energy: -107.583 bonds (distance) P-C4' energy: -97.991 flat angles C4'-P-C4' energy: -101.208 flat angles P-C4'-P energy: -64.828 tors. eta vs tors. theta energy: -124.570 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -1493.818133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.818133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.108454 (E_RNA) where: Base-Base interactions energy: -1058.580 where: short stacking energy: -432.879 Base-Backbone interact. energy: 0.873 local terms energy: -470.401453 where: bonds (distance) C4'-P energy: -93.095 bonds (distance) P-C4' energy: -114.039 flat angles C4'-P-C4' energy: -104.466 flat angles P-C4'-P energy: -58.451 tors. eta vs tors. theta energy: -100.351 Dist. restrs. and SS energy: 34.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -1335.112791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.112791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.863168 (E_RNA) where: Base-Base interactions energy: -944.628 where: short stacking energy: -380.646 Base-Backbone interact. energy: -1.109 local terms energy: -406.125776 where: bonds (distance) C4'-P energy: -93.066 bonds (distance) P-C4' energy: -80.385 flat angles C4'-P-C4' energy: -88.991 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -82.334 Dist. restrs. and SS energy: 16.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1235.709924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.709924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.814985 (E_RNA) where: Base-Base interactions energy: -883.345 where: short stacking energy: -366.240 Base-Backbone interact. energy: -1.686 local terms energy: -370.783466 where: bonds (distance) C4'-P energy: -77.322 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -90.693 flat angles P-C4'-P energy: -60.945 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: 20.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2008.529289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.529289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.026774 (E_RNA) where: Base-Base interactions energy: -1452.574 where: short stacking energy: -597.413 Base-Backbone interact. energy: -1.303 local terms energy: -571.149461 where: bonds (distance) C4'-P energy: -101.322 bonds (distance) P-C4' energy: -117.154 flat angles C4'-P-C4' energy: -130.600 flat angles P-C4'-P energy: -72.932 tors. eta vs tors. theta energy: -149.142 Dist. restrs. and SS energy: 16.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -1892.391309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.391309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.430866 (E_RNA) where: Base-Base interactions energy: -1362.104 where: short stacking energy: -580.807 Base-Backbone interact. energy: -2.091 local terms energy: -537.235335 where: bonds (distance) C4'-P energy: -98.569 bonds (distance) P-C4' energy: -107.726 flat angles C4'-P-C4' energy: -118.478 flat angles P-C4'-P energy: -76.702 tors. eta vs tors. theta energy: -135.760 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -1704.892514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.892514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.455569 (E_RNA) where: Base-Base interactions energy: -1222.518 where: short stacking energy: -527.121 Base-Backbone interact. energy: -3.143 local terms energy: -492.794279 where: bonds (distance) C4'-P energy: -113.027 bonds (distance) P-C4' energy: -87.966 flat angles C4'-P-C4' energy: -91.087 flat angles P-C4'-P energy: -75.999 tors. eta vs tors. theta energy: -124.716 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -1644.100420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.100420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.730136 (E_RNA) where: Base-Base interactions energy: -1181.742 where: short stacking energy: -505.654 Base-Backbone interact. energy: -2.946 local terms energy: -470.042367 where: bonds (distance) C4'-P energy: -100.112 bonds (distance) P-C4' energy: -83.946 flat angles C4'-P-C4' energy: -120.746 flat angles P-C4'-P energy: -53.535 tors. eta vs tors. theta energy: -111.704 Dist. restrs. and SS energy: 10.630 (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: 1 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -1534.791121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.791121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.098865 (E_RNA) where: Base-Base interactions energy: -1093.610 where: short stacking energy: -457.960 Base-Backbone interact. energy: -1.891 local terms energy: -463.598250 where: bonds (distance) C4'-P energy: -102.521 bonds (distance) P-C4' energy: -70.939 flat angles C4'-P-C4' energy: -107.726 flat angles P-C4'-P energy: -83.874 tors. eta vs tors. theta energy: -98.539 Dist. restrs. and SS energy: 24.308 (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: 5 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -1479.730816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.730816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.912134 (E_RNA) where: Base-Base interactions energy: -1026.574 where: short stacking energy: -447.848 Base-Backbone interact. energy: -1.239 local terms energy: -474.098931 where: bonds (distance) C4'-P energy: -98.952 bonds (distance) P-C4' energy: -96.190 flat angles C4'-P-C4' energy: -100.169 flat angles P-C4'-P energy: -75.552 tors. eta vs tors. theta energy: -103.235 Dist. restrs. and SS energy: 22.181 (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: 3 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -1361.491651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.491651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.456821 (E_RNA) where: Base-Base interactions energy: -963.247 where: short stacking energy: -392.812 Base-Backbone interact. energy: -1.983 local terms energy: -413.227165 where: bonds (distance) C4'-P energy: -87.671 bonds (distance) P-C4' energy: -108.423 flat angles C4'-P-C4' energy: -84.561 flat angles P-C4'-P energy: -50.954 tors. eta vs tors. theta energy: -81.619 Dist. restrs. and SS energy: 16.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1264.685202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.685202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.469464 (E_RNA) where: Base-Base interactions energy: -896.832 where: short stacking energy: -392.242 Base-Backbone interact. energy: 6.103 local terms energy: -403.740474 where: bonds (distance) C4'-P energy: -95.943 bonds (distance) P-C4' energy: -83.389 flat angles C4'-P-C4' energy: -86.232 flat angles P-C4'-P energy: -56.366 tors. eta vs tors. theta energy: -81.810 Dist. restrs. and SS energy: 29.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1989.448349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.448349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.201120 (E_RNA) where: Base-Base interactions energy: -1411.384 where: short stacking energy: -595.613 Base-Backbone interact. energy: 2.004 local terms energy: -598.821892 where: bonds (distance) C4'-P energy: -117.636 bonds (distance) P-C4' energy: -114.257 flat angles C4'-P-C4' energy: -134.684 flat angles P-C4'-P energy: -81.270 tors. eta vs tors. theta energy: -150.974 Dist. restrs. and SS energy: 18.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -1876.230362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.230362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.129626 (E_RNA) where: Base-Base interactions energy: -1336.553 where: short stacking energy: -553.956 Base-Backbone interact. energy: -2.145 local terms energy: -546.431664 where: bonds (distance) C4'-P energy: -115.500 bonds (distance) P-C4' energy: -99.062 flat angles C4'-P-C4' energy: -114.303 flat angles P-C4'-P energy: -74.983 tors. eta vs tors. theta energy: -142.584 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: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -1695.850486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.850486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.581273 (E_RNA) where: Base-Base interactions energy: -1215.020 where: short stacking energy: -521.918 Base-Backbone interact. energy: -2.484 local terms energy: -487.077708 where: bonds (distance) C4'-P energy: -95.706 bonds (distance) P-C4' energy: -112.181 flat angles C4'-P-C4' energy: -105.661 flat angles P-C4'-P energy: -61.158 tors. eta vs tors. theta energy: -112.372 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -1663.363353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.363353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.718743 (E_RNA) where: Base-Base interactions energy: -1199.833 where: short stacking energy: -502.526 Base-Backbone interact. energy: -1.772 local terms energy: -474.113639 where: bonds (distance) C4'-P energy: -94.140 bonds (distance) P-C4' energy: -103.222 flat angles C4'-P-C4' energy: -110.990 flat angles P-C4'-P energy: -50.768 tors. eta vs tors. theta energy: -114.995 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -1580.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.497510 (E_RNA) where: Base-Base interactions energy: -1138.148 where: short stacking energy: -467.472 Base-Backbone interact. energy: -0.415 local terms energy: -471.935059 where: bonds (distance) C4'-P energy: -89.005 bonds (distance) P-C4' energy: -94.244 flat angles C4'-P-C4' energy: -101.489 flat angles P-C4'-P energy: -60.782 tors. eta vs tors. theta energy: -126.416 Dist. restrs. and SS energy: 29.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -1480.257899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.257899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.923553 (E_RNA) where: Base-Base interactions energy: -1053.893 where: short stacking energy: -449.117 Base-Backbone interact. energy: -3.693 local terms energy: -442.338379 where: bonds (distance) C4'-P energy: -78.215 bonds (distance) P-C4' energy: -90.143 flat angles C4'-P-C4' energy: -93.156 flat angles P-C4'-P energy: -67.021 tors. eta vs tors. theta energy: -113.804 Dist. restrs. and SS energy: 19.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -1332.105991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.105991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.456036 (E_RNA) where: Base-Base interactions energy: -950.194 where: short stacking energy: -407.784 Base-Backbone interact. energy: -2.398 local terms energy: -397.864501 where: bonds (distance) C4'-P energy: -78.937 bonds (distance) P-C4' energy: -91.355 flat angles C4'-P-C4' energy: -96.110 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -79.787 Dist. restrs. and SS energy: 18.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1225.579589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.579589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.298317 (E_RNA) where: Base-Base interactions energy: -878.894 where: short stacking energy: -383.180 Base-Backbone interact. energy: 2.645 local terms energy: -372.048499 where: bonds (distance) C4'-P energy: -82.630 bonds (distance) P-C4' energy: -75.180 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -54.302 tors. eta vs tors. theta energy: -82.716 Dist. restrs. and SS energy: 22.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1979.493957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.493957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.355826 (E_RNA) where: Base-Base interactions energy: -1414.369 where: short stacking energy: -588.124 Base-Backbone interact. energy: -0.582 local terms energy: -577.405032 where: bonds (distance) C4'-P energy: -114.648 bonds (distance) P-C4' energy: -112.090 flat angles C4'-P-C4' energy: -111.400 flat angles P-C4'-P energy: -93.137 tors. eta vs tors. theta energy: -146.131 Dist. restrs. and SS energy: 12.862 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -1881.701116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.701116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.480006 (E_RNA) where: Base-Base interactions energy: -1337.886 where: short stacking energy: -573.634 Base-Backbone interact. energy: -1.719 local terms energy: -551.874629 where: bonds (distance) C4'-P energy: -112.572 bonds (distance) P-C4' energy: -102.844 flat angles C4'-P-C4' energy: -118.872 flat angles P-C4'-P energy: -78.277 tors. eta vs tors. theta energy: -139.310 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -1724.415499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.415499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.955021 (E_RNA) where: Base-Base interactions energy: -1214.575 where: short stacking energy: -511.475 Base-Backbone interact. energy: -0.562 local terms energy: -519.818594 where: bonds (distance) C4'-P energy: -117.167 bonds (distance) P-C4' energy: -95.740 flat angles C4'-P-C4' energy: -114.949 flat angles P-C4'-P energy: -70.834 tors. eta vs tors. theta energy: -121.129 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: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -1635.708136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.708136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.255136 (E_RNA) where: Base-Base interactions energy: -1157.657 where: short stacking energy: -491.788 Base-Backbone interact. energy: -0.572 local terms energy: -493.026311 where: bonds (distance) C4'-P energy: -111.944 bonds (distance) P-C4' energy: -101.108 flat angles C4'-P-C4' energy: -93.520 flat angles P-C4'-P energy: -67.428 tors. eta vs tors. theta energy: -119.027 Dist. restrs. and SS energy: 15.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -1593.817101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.817101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.522606 (E_RNA) where: Base-Base interactions energy: -1116.717 where: short stacking energy: -465.923 Base-Backbone interact. energy: -1.044 local terms energy: -508.761631 where: bonds (distance) C4'-P energy: -101.659 bonds (distance) P-C4' energy: -106.096 flat angles C4'-P-C4' energy: -115.670 flat angles P-C4'-P energy: -58.692 tors. eta vs tors. theta energy: -126.644 Dist. restrs. and SS energy: 32.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -1473.852561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.852561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.223667 (E_RNA) where: Base-Base interactions energy: -1066.158 where: short stacking energy: -416.885 Base-Backbone interact. energy: -0.586 local terms energy: -429.479004 where: bonds (distance) C4'-P energy: -87.589 bonds (distance) P-C4' energy: -87.343 flat angles C4'-P-C4' energy: -90.612 flat angles P-C4'-P energy: -55.959 tors. eta vs tors. theta energy: -107.977 Dist. restrs. and SS energy: 22.371 (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: 3 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -1338.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.044366 (E_RNA) where: Base-Base interactions energy: -964.550 where: short stacking energy: -419.325 Base-Backbone interact. energy: 1.722 local terms energy: -398.216565 where: bonds (distance) C4'-P energy: -89.706 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -102.761 flat angles P-C4'-P energy: -51.373 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: 22.236 (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: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1237.898488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.898488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.775721 (E_RNA) where: Base-Base interactions energy: -903.454 where: short stacking energy: -360.436 Base-Backbone interact. energy: 1.770 local terms energy: -358.091297 where: bonds (distance) C4'-P energy: -79.639 bonds (distance) P-C4' energy: -83.802 flat angles C4'-P-C4' energy: -88.787 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: 21.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1967.253674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.253674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.904764 (E_RNA) where: Base-Base interactions energy: -1428.706 where: short stacking energy: -605.390 Base-Backbone interact. energy: -3.713 local terms energy: -558.485661 where: bonds (distance) C4'-P energy: -101.103 bonds (distance) P-C4' energy: -109.565 flat angles C4'-P-C4' energy: -119.933 flat angles P-C4'-P energy: -79.662 tors. eta vs tors. theta energy: -148.223 Dist. restrs. and SS energy: 23.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -1918.834504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.834504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.744613 (E_RNA) where: Base-Base interactions energy: -1378.558 where: short stacking energy: -589.759 Base-Backbone interact. energy: -2.902 local terms energy: -547.284449 where: bonds (distance) C4'-P energy: -106.494 bonds (distance) P-C4' energy: -92.950 flat angles C4'-P-C4' energy: -113.503 flat angles P-C4'-P energy: -82.455 tors. eta vs tors. theta energy: -151.882 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -1754.769630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.769630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.006177 (E_RNA) where: Base-Base interactions energy: -1254.453 where: short stacking energy: -534.641 Base-Backbone interact. energy: -0.243 local terms energy: -516.310943 where: bonds (distance) C4'-P energy: -103.173 bonds (distance) P-C4' energy: -101.940 flat angles C4'-P-C4' energy: -112.064 flat angles P-C4'-P energy: -62.791 tors. eta vs tors. theta energy: -136.342 Dist. restrs. and SS energy: 16.237 (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: 8 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -1693.781432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.781432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.419472 (E_RNA) where: Base-Base interactions energy: -1219.071 where: short stacking energy: -511.755 Base-Backbone interact. energy: -1.265 local terms energy: -483.083738 where: bonds (distance) C4'-P energy: -107.991 bonds (distance) P-C4' energy: -87.632 flat angles C4'-P-C4' energy: -105.445 flat angles P-C4'-P energy: -61.245 tors. eta vs tors. theta energy: -120.771 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -1632.430860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.430860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.456931 (E_RNA) where: Base-Base interactions energy: -1179.568 where: short stacking energy: -526.363 Base-Backbone interact. energy: -1.847 local terms energy: -479.042141 where: bonds (distance) C4'-P energy: -96.219 bonds (distance) P-C4' energy: -80.508 flat angles C4'-P-C4' energy: -98.153 flat angles P-C4'-P energy: -68.718 tors. eta vs tors. theta energy: -135.444 Dist. restrs. and SS energy: 28.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -1488.645719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.645719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.830898 (E_RNA) where: Base-Base interactions energy: -1058.548 where: short stacking energy: -432.908 Base-Backbone interact. energy: 3.201 local terms energy: -460.483235 where: bonds (distance) C4'-P energy: -94.228 bonds (distance) P-C4' energy: -95.496 flat angles C4'-P-C4' energy: -103.758 flat angles P-C4'-P energy: -64.443 tors. eta vs tors. theta energy: -102.558 Dist. restrs. and SS energy: 27.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -1337.096323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.096323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.064977 (E_RNA) where: Base-Base interactions energy: -924.656 where: short stacking energy: -394.525 Base-Backbone interact. energy: 2.025 local terms energy: -433.433510 where: bonds (distance) C4'-P energy: -98.305 bonds (distance) P-C4' energy: -83.398 flat angles C4'-P-C4' energy: -103.310 flat angles P-C4'-P energy: -60.088 tors. eta vs tors. theta energy: -88.333 Dist. restrs. and SS energy: 18.969 (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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1286.200046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.200046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.188458 (E_RNA) where: Base-Base interactions energy: -921.854 where: short stacking energy: -370.696 Base-Backbone interact. energy: 2.236 local terms energy: -398.571076 where: bonds (distance) C4'-P energy: -90.265 bonds (distance) P-C4' energy: -94.065 flat angles C4'-P-C4' energy: -89.246 flat angles P-C4'-P energy: -48.102 tors. eta vs tors. theta energy: -76.894 Dist. restrs. and SS energy: 31.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1952.145013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.145013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.752223 (E_RNA) where: Base-Base interactions energy: -1419.619 where: short stacking energy: -572.245 Base-Backbone interact. energy: 1.669 local terms energy: -549.802399 where: bonds (distance) C4'-P energy: -95.904 bonds (distance) P-C4' energy: -109.023 flat angles C4'-P-C4' energy: -115.617 flat angles P-C4'-P energy: -89.923 tors. eta vs tors. theta energy: -139.336 Dist. restrs. and SS energy: 15.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -1877.101323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.101323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.238579 (E_RNA) where: Base-Base interactions energy: -1333.408 where: short stacking energy: -566.942 Base-Backbone interact. energy: -1.845 local terms energy: -550.985504 where: bonds (distance) C4'-P energy: -103.969 bonds (distance) P-C4' energy: -99.330 flat angles C4'-P-C4' energy: -124.161 flat angles P-C4'-P energy: -84.486 tors. eta vs tors. theta energy: -139.039 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: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -1695.792236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.792236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.937109 (E_RNA) where: Base-Base interactions energy: -1208.858 where: short stacking energy: -516.659 Base-Backbone interact. energy: -1.936 local terms energy: -502.142744 where: bonds (distance) C4'-P energy: -106.115 bonds (distance) P-C4' energy: -110.019 flat angles C4'-P-C4' energy: -98.683 flat angles P-C4'-P energy: -70.838 tors. eta vs tors. theta energy: -116.487 Dist. restrs. and SS energy: 17.145 (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: 4 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -1717.474095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.474095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.041655 (E_RNA) where: Base-Base interactions energy: -1209.097 where: short stacking energy: -496.225 Base-Backbone interact. energy: -5.278 local terms energy: -515.666189 where: bonds (distance) C4'-P energy: -108.089 bonds (distance) P-C4' energy: -106.878 flat angles C4'-P-C4' energy: -110.960 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -129.371 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -1554.841511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.841511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.777867 (E_RNA) where: Base-Base interactions energy: -1132.919 where: short stacking energy: -495.309 Base-Backbone interact. energy: 4.744 local terms energy: -451.602722 where: bonds (distance) C4'-P energy: -86.276 bonds (distance) P-C4' energy: -72.917 flat angles C4'-P-C4' energy: -105.404 flat angles P-C4'-P energy: -62.702 tors. eta vs tors. theta energy: -124.304 Dist. restrs. and SS energy: 24.936 (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: 5 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -1500.353557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.353557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.349749 (E_RNA) where: Base-Base interactions energy: -1068.479 where: short stacking energy: -428.449 Base-Backbone interact. energy: -6.760 local terms energy: -448.110457 where: bonds (distance) C4'-P energy: -92.546 bonds (distance) P-C4' energy: -101.308 flat angles C4'-P-C4' energy: -97.322 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -95.296 Dist. restrs. and SS energy: 22.996 (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: 3 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -1330.158309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.158309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.450383 (E_RNA) where: Base-Base interactions energy: -960.240 where: short stacking energy: -409.034 Base-Backbone interact. energy: 0.750 local terms energy: -393.960628 where: bonds (distance) C4'-P energy: -79.708 bonds (distance) P-C4' energy: -87.848 flat angles C4'-P-C4' energy: -93.542 flat angles P-C4'-P energy: -58.945 tors. eta vs tors. theta energy: -73.918 Dist. restrs. and SS energy: 23.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1247.404108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.404108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.382328 (E_RNA) where: Base-Base interactions energy: -905.207 where: short stacking energy: -367.491 Base-Backbone interact. energy: -1.237 local terms energy: -359.938404 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -85.035 flat angles C4'-P-C4' energy: -70.166 flat angles P-C4'-P energy: -48.648 tors. eta vs tors. theta energy: -84.835 Dist. restrs. and SS energy: 18.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1961.436548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.436548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.169954 (E_RNA) where: Base-Base interactions energy: -1419.479 where: short stacking energy: -591.004 Base-Backbone interact. energy: -0.937 local terms energy: -557.753265 where: bonds (distance) C4'-P energy: -101.010 bonds (distance) P-C4' energy: -115.294 flat angles C4'-P-C4' energy: -123.168 flat angles P-C4'-P energy: -74.012 tors. eta vs tors. theta energy: -144.268 Dist. restrs. and SS energy: 16.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -1870.040550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.040550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.093143 (E_RNA) where: Base-Base interactions energy: -1329.584 where: short stacking energy: -551.181 Base-Backbone interact. energy: -3.763 local terms energy: -542.745444 where: bonds (distance) C4'-P energy: -109.935 bonds (distance) P-C4' energy: -103.728 flat angles C4'-P-C4' energy: -115.079 flat angles P-C4'-P energy: -69.203 tors. eta vs tors. theta energy: -144.800 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -1713.025389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.025389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.644377 (E_RNA) where: Base-Base interactions energy: -1200.129 where: short stacking energy: -524.722 Base-Backbone interact. energy: -3.008 local terms energy: -523.507994 where: bonds (distance) C4'-P energy: -104.455 bonds (distance) P-C4' energy: -99.926 flat angles C4'-P-C4' energy: -107.629 flat angles P-C4'-P energy: -75.082 tors. eta vs tors. theta energy: -136.415 Dist. restrs. and SS energy: 13.619 (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: 155 Temperature: 1.092857 Total energy: -1698.395954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.395954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.872773 (E_RNA) where: Base-Base interactions energy: -1191.957 where: short stacking energy: -492.001 Base-Backbone interact. energy: 1.964 local terms energy: -524.879821 where: bonds (distance) C4'-P energy: -106.808 bonds (distance) P-C4' energy: -108.340 flat angles C4'-P-C4' energy: -112.715 flat angles P-C4'-P energy: -77.093 tors. eta vs tors. theta energy: -119.924 Dist. restrs. and SS energy: 16.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -1581.975909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.975909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.194369 (E_RNA) where: Base-Base interactions energy: -1126.583 where: short stacking energy: -481.407 Base-Backbone interact. energy: -1.542 local terms energy: -484.069924 where: bonds (distance) C4'-P energy: -92.897 bonds (distance) P-C4' energy: -100.356 flat angles C4'-P-C4' energy: -103.007 flat angles P-C4'-P energy: -65.459 tors. eta vs tors. theta energy: -122.351 Dist. restrs. and SS energy: 30.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -1516.500956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.500956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.220091 (E_RNA) where: Base-Base interactions energy: -1101.250 where: short stacking energy: -443.529 Base-Backbone interact. energy: -1.673 local terms energy: -440.296649 where: bonds (distance) C4'-P energy: -90.391 bonds (distance) P-C4' energy: -91.663 flat angles C4'-P-C4' energy: -112.082 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -107.080 Dist. restrs. and SS energy: 26.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -1374.314212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.314212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.343811 (E_RNA) where: Base-Base interactions energy: -955.590 where: short stacking energy: -406.263 Base-Backbone interact. energy: 0.896 local terms energy: -438.649787 where: bonds (distance) C4'-P energy: -91.951 bonds (distance) P-C4' energy: -109.271 flat angles C4'-P-C4' energy: -103.045 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: 19.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1326.420985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.420985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.022441 (E_RNA) where: Base-Base interactions energy: -959.583 where: short stacking energy: -416.140 Base-Backbone interact. energy: -2.521 local terms energy: -379.917678 where: bonds (distance) C4'-P energy: -84.026 bonds (distance) P-C4' energy: -75.761 flat angles C4'-P-C4' energy: -95.232 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -86.692 Dist. restrs. and SS energy: 15.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1974.196861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.196861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.858111 (E_RNA) where: Base-Base interactions energy: -1427.757 where: short stacking energy: -590.013 Base-Backbone interact. energy: -2.861 local terms energy: -562.239656 where: bonds (distance) C4'-P energy: -99.386 bonds (distance) P-C4' energy: -117.074 flat angles C4'-P-C4' energy: -123.270 flat angles P-C4'-P energy: -76.731 tors. eta vs tors. theta energy: -145.778 Dist. restrs. and SS energy: 18.661 (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: 6 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -1879.795939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.795939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.048823 (E_RNA) where: Base-Base interactions energy: -1341.335 where: short stacking energy: -563.875 Base-Backbone interact. energy: -3.609 local terms energy: -545.104778 where: bonds (distance) C4'-P energy: -101.384 bonds (distance) P-C4' energy: -106.935 flat angles C4'-P-C4' energy: -124.061 flat angles P-C4'-P energy: -68.479 tors. eta vs tors. theta energy: -144.245 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -1761.152674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.152674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.916556 (E_RNA) where: Base-Base interactions energy: -1267.216 where: short stacking energy: -536.101 Base-Backbone interact. energy: -1.941 local terms energy: -506.759644 where: bonds (distance) C4'-P energy: -92.183 bonds (distance) P-C4' energy: -102.942 flat angles C4'-P-C4' energy: -112.151 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: -127.839 Dist. restrs. and SS energy: 14.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -1687.976949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.976949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.013442 (E_RNA) where: Base-Base interactions energy: -1184.090 where: short stacking energy: -528.243 Base-Backbone interact. energy: -3.078 local terms energy: -514.846308 where: bonds (distance) C4'-P energy: -94.857 bonds (distance) P-C4' energy: -109.950 flat angles C4'-P-C4' energy: -114.394 flat angles P-C4'-P energy: -62.856 tors. eta vs tors. theta energy: -132.790 Dist. restrs. and SS energy: 14.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -1534.465441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.465441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.791590 (E_RNA) where: Base-Base interactions energy: -1081.050 where: short stacking energy: -486.176 Base-Backbone interact. energy: -0.369 local terms energy: -481.371742 where: bonds (distance) C4'-P energy: -100.774 bonds (distance) P-C4' energy: -94.906 flat angles C4'-P-C4' energy: -98.283 flat angles P-C4'-P energy: -67.998 tors. eta vs tors. theta energy: -119.411 Dist. restrs. and SS energy: 28.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -1498.861402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.861402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.953328 (E_RNA) where: Base-Base interactions energy: -1059.510 where: short stacking energy: -470.029 Base-Backbone interact. energy: 1.250 local terms energy: -468.692929 where: bonds (distance) C4'-P energy: -100.513 bonds (distance) P-C4' energy: -87.364 flat angles C4'-P-C4' energy: -100.583 flat angles P-C4'-P energy: -65.299 tors. eta vs tors. theta energy: -114.934 Dist. restrs. and SS energy: 28.092 (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: 156 Temperature: 1.285714 Total energy: -1378.385505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.385505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.693758 (E_RNA) where: Base-Base interactions energy: -994.436 where: short stacking energy: -439.457 Base-Backbone interact. energy: -0.314 local terms energy: -412.943611 where: bonds (distance) C4'-P energy: -92.126 bonds (distance) P-C4' energy: -82.772 flat angles C4'-P-C4' energy: -99.229 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -86.610 Dist. restrs. and SS energy: 29.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1255.751154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.751154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.684294 (E_RNA) where: Base-Base interactions energy: -884.165 where: short stacking energy: -378.296 Base-Backbone interact. energy: 0.315 local terms energy: -400.833643 where: bonds (distance) C4'-P energy: -97.893 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -95.575 flat angles P-C4'-P energy: -60.662 tors. eta vs tors. theta energy: -75.288 Dist. restrs. and SS energy: 28.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1992.598766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.738261 (E_RNA) where: Base-Base interactions energy: -1435.916 where: short stacking energy: -588.115 Base-Backbone interact. energy: -0.841 local terms energy: -575.980986 where: bonds (distance) C4'-P energy: -103.495 bonds (distance) P-C4' energy: -123.242 flat angles C4'-P-C4' energy: -127.414 flat angles P-C4'-P energy: -74.056 tors. eta vs tors. theta energy: -147.774 Dist. restrs. and SS energy: 20.139 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -1874.638169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.638169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.105555 (E_RNA) where: Base-Base interactions energy: -1334.003 where: short stacking energy: -584.549 Base-Backbone interact. energy: -1.023 local terms energy: -545.079159 where: bonds (distance) C4'-P energy: -99.184 bonds (distance) P-C4' energy: -98.382 flat angles C4'-P-C4' energy: -117.799 flat angles P-C4'-P energy: -86.662 tors. eta vs tors. theta energy: -143.053 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -1778.758040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.758040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.619620 (E_RNA) where: Base-Base interactions energy: -1272.898 where: short stacking energy: -535.125 Base-Backbone interact. energy: -2.534 local terms energy: -514.187320 where: bonds (distance) C4'-P energy: -103.290 bonds (distance) P-C4' energy: -112.795 flat angles C4'-P-C4' energy: -109.156 flat angles P-C4'-P energy: -58.642 tors. eta vs tors. theta energy: -130.305 Dist. restrs. and SS energy: 10.862 (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: 8 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -1655.817143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.817143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.833734 (E_RNA) where: Base-Base interactions energy: -1170.484 where: short stacking energy: -506.683 Base-Backbone interact. energy: -0.688 local terms energy: -500.661650 where: bonds (distance) C4'-P energy: -103.043 bonds (distance) P-C4' energy: -90.200 flat angles C4'-P-C4' energy: -116.345 flat angles P-C4'-P energy: -64.451 tors. eta vs tors. theta energy: -126.624 Dist. restrs. and SS energy: 16.017 (S_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: 157 Temperature: 1.157143 Total energy: -1572.321693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.321693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.502066 (E_RNA) where: Base-Base interactions energy: -1105.921 where: short stacking energy: -501.532 Base-Backbone interact. energy: -4.364 local terms energy: -490.216443 where: bonds (distance) C4'-P energy: -93.875 bonds (distance) P-C4' energy: -91.366 flat angles C4'-P-C4' energy: -103.701 flat angles P-C4'-P energy: -84.699 tors. eta vs tors. theta energy: -116.574 Dist. restrs. and SS energy: 28.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -1499.529901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.529901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.899347 (E_RNA) where: Base-Base interactions energy: -1087.525 where: short stacking energy: -455.260 Base-Backbone interact. energy: -0.057 local terms energy: -433.317415 where: bonds (distance) C4'-P energy: -88.712 bonds (distance) P-C4' energy: -92.294 flat angles C4'-P-C4' energy: -94.862 flat angles P-C4'-P energy: -63.142 tors. eta vs tors. theta energy: -94.308 Dist. restrs. and SS energy: 21.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -1390.910869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.910869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.017990 (E_RNA) where: Base-Base interactions energy: -991.193 where: short stacking energy: -422.152 Base-Backbone interact. energy: -0.804 local terms energy: -420.020947 where: bonds (distance) C4'-P energy: -90.536 bonds (distance) P-C4' energy: -75.980 flat angles C4'-P-C4' energy: -108.230 flat angles P-C4'-P energy: -49.978 tors. eta vs tors. theta energy: -95.297 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1244.566444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.566444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.540307 (E_RNA) where: Base-Base interactions energy: -864.472 where: short stacking energy: -377.964 Base-Backbone interact. energy: 2.970 local terms energy: -416.038193 where: bonds (distance) C4'-P energy: -86.955 bonds (distance) P-C4' energy: -111.182 flat angles C4'-P-C4' energy: -93.817 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -80.495 Dist. restrs. and SS energy: 32.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1958.951846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.951846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.732477 (E_RNA) where: Base-Base interactions energy: -1423.375 where: short stacking energy: -578.731 Base-Backbone interact. energy: -1.313 local terms energy: -549.044283 where: bonds (distance) C4'-P energy: -105.110 bonds (distance) P-C4' energy: -107.491 flat angles C4'-P-C4' energy: -119.033 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -142.695 Dist. restrs. and SS energy: 14.781 (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: 6 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -1891.478390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.478390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.041218 (E_RNA) where: Base-Base interactions energy: -1358.840 where: short stacking energy: -573.668 Base-Backbone interact. energy: -0.490 local terms energy: -542.711461 where: bonds (distance) C4'-P energy: -97.386 bonds (distance) P-C4' energy: -111.539 flat angles C4'-P-C4' energy: -117.190 flat angles P-C4'-P energy: -74.193 tors. eta vs tors. theta energy: -142.404 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -1757.092393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.092393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.443343 (E_RNA) where: Base-Base interactions energy: -1270.256 where: short stacking energy: -517.742 Base-Backbone interact. energy: -1.640 local terms energy: -495.547889 where: bonds (distance) C4'-P energy: -110.000 bonds (distance) P-C4' energy: -108.139 flat angles C4'-P-C4' energy: -109.474 flat angles P-C4'-P energy: -51.091 tors. eta vs tors. theta energy: -116.843 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -1623.761379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.761379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.743664 (E_RNA) where: Base-Base interactions energy: -1146.646 where: short stacking energy: -482.983 Base-Backbone interact. energy: -3.833 local terms energy: -489.264572 where: bonds (distance) C4'-P energy: -82.913 bonds (distance) P-C4' energy: -100.988 flat angles C4'-P-C4' energy: -111.308 flat angles P-C4'-P energy: -64.825 tors. eta vs tors. theta energy: -129.230 Dist. restrs. and SS energy: 15.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -1530.645335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.645335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.562136 (E_RNA) where: Base-Base interactions energy: -1088.305 where: short stacking energy: -476.494 Base-Backbone interact. energy: -3.406 local terms energy: -463.851255 where: bonds (distance) C4'-P energy: -93.278 bonds (distance) P-C4' energy: -88.220 flat angles C4'-P-C4' energy: -108.014 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -108.716 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: 5 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -1482.041744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.041744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.007705 (E_RNA) where: Base-Base interactions energy: -1037.803 where: short stacking energy: -427.759 Base-Backbone interact. energy: -1.372 local terms energy: -459.832353 where: bonds (distance) C4'-P energy: -98.869 bonds (distance) P-C4' energy: -87.607 flat angles C4'-P-C4' energy: -104.443 flat angles P-C4'-P energy: -79.674 tors. eta vs tors. theta energy: -89.240 Dist. restrs. and SS energy: 16.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -1348.041770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.041770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.841149 (E_RNA) where: Base-Base interactions energy: -962.658 where: short stacking energy: -412.153 Base-Backbone interact. energy: 2.587 local terms energy: -405.769429 where: bonds (distance) C4'-P energy: -88.109 bonds (distance) P-C4' energy: -101.331 flat angles C4'-P-C4' energy: -90.974 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -87.904 Dist. restrs. and SS energy: 17.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1256.639688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.639688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.132790 (E_RNA) where: Base-Base interactions energy: -887.154 where: short stacking energy: -369.082 Base-Backbone interact. energy: 3.502 local terms energy: -398.480639 where: bonds (distance) C4'-P energy: -86.410 bonds (distance) P-C4' energy: -87.571 flat angles C4'-P-C4' energy: -98.963 flat angles P-C4'-P energy: -56.162 tors. eta vs tors. theta energy: -69.374 Dist. restrs. and SS energy: 25.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1960.216803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.216803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.999572 (E_RNA) where: Base-Base interactions energy: -1416.094 where: short stacking energy: -566.932 Base-Backbone interact. energy: 0.627 local terms energy: -560.532963 where: bonds (distance) C4'-P energy: -115.671 bonds (distance) P-C4' energy: -102.111 flat angles C4'-P-C4' energy: -120.716 flat angles P-C4'-P energy: -82.693 tors. eta vs tors. theta energy: -139.342 Dist. restrs. and SS energy: 15.783 (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: 6 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -1895.551634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.551634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.958264 (E_RNA) where: Base-Base interactions energy: -1357.651 where: short stacking energy: -582.917 Base-Backbone interact. energy: -0.168 local terms energy: -547.138808 where: bonds (distance) C4'-P energy: -90.875 bonds (distance) P-C4' energy: -108.701 flat angles C4'-P-C4' energy: -128.814 flat angles P-C4'-P energy: -77.577 tors. eta vs tors. theta energy: -141.172 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: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -1773.001156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.001156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.958107 (E_RNA) where: Base-Base interactions energy: -1249.347 where: short stacking energy: -524.811 Base-Backbone interact. energy: -0.799 local terms energy: -530.811770 where: bonds (distance) C4'-P energy: -101.249 bonds (distance) P-C4' energy: -112.319 flat angles C4'-P-C4' energy: -102.746 flat angles P-C4'-P energy: -83.835 tors. eta vs tors. theta energy: -130.663 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -1680.627074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.627074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.640902 (E_RNA) where: Base-Base interactions energy: -1190.108 where: short stacking energy: -512.746 Base-Backbone interact. energy: -1.195 local terms energy: -506.338394 where: bonds (distance) C4'-P energy: -98.502 bonds (distance) P-C4' energy: -101.545 flat angles C4'-P-C4' energy: -109.918 flat angles P-C4'-P energy: -66.393 tors. eta vs tors. theta energy: -129.981 Dist. restrs. and SS energy: 17.014 (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: 1 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -1563.381190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.381190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.220657 (E_RNA) where: Base-Base interactions energy: -1101.545 where: short stacking energy: -463.589 Base-Backbone interact. energy: -2.352 local terms energy: -483.324068 where: bonds (distance) C4'-P energy: -90.378 bonds (distance) P-C4' energy: -102.091 flat angles C4'-P-C4' energy: -108.408 flat angles P-C4'-P energy: -67.554 tors. eta vs tors. theta energy: -114.894 Dist. restrs. and SS energy: 23.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -1441.015473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.015473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.408739 (E_RNA) where: Base-Base interactions energy: -1032.941 where: short stacking energy: -439.229 Base-Backbone interact. energy: 0.304 local terms energy: -432.771882 where: bonds (distance) C4'-P energy: -93.243 bonds (distance) P-C4' energy: -86.943 flat angles C4'-P-C4' energy: -83.404 flat angles P-C4'-P energy: -70.213 tors. eta vs tors. theta energy: -98.968 Dist. restrs. and SS energy: 24.393 (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: 3 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -1343.835495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.835495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.566517 (E_RNA) where: Base-Base interactions energy: -940.657 where: short stacking energy: -401.630 Base-Backbone interact. energy: -0.379 local terms energy: -422.529995 where: bonds (distance) C4'-P energy: -88.878 bonds (distance) P-C4' energy: -102.312 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -57.649 tors. eta vs tors. theta energy: -90.832 Dist. restrs. and SS energy: 19.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1215.654553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.654553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.656105 (E_RNA) where: Base-Base interactions energy: -850.301 where: short stacking energy: -358.145 Base-Backbone interact. energy: 3.103 local terms energy: -400.457814 where: bonds (distance) C4'-P energy: -83.520 bonds (distance) P-C4' energy: -81.687 flat angles C4'-P-C4' energy: -91.892 flat angles P-C4'-P energy: -66.237 tors. eta vs tors. theta energy: -77.121 Dist. restrs. and SS energy: 32.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1963.250198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.250198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.187024 (E_RNA) where: Base-Base interactions energy: -1423.558 where: short stacking energy: -589.070 Base-Backbone interact. energy: -1.413 local terms energy: -551.215915 where: bonds (distance) C4'-P energy: -112.799 bonds (distance) P-C4' energy: -107.583 flat angles C4'-P-C4' energy: -120.407 flat angles P-C4'-P energy: -77.255 tors. eta vs tors. theta energy: -133.173 Dist. restrs. and SS energy: 12.937 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -1898.211221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.211221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.534419 (E_RNA) where: Base-Base interactions energy: -1363.818 where: short stacking energy: -588.110 Base-Backbone interact. energy: -0.962 local terms energy: -542.753908 where: bonds (distance) C4'-P energy: -92.303 bonds (distance) P-C4' energy: -111.646 flat angles C4'-P-C4' energy: -122.394 flat angles P-C4'-P energy: -78.589 tors. eta vs tors. theta energy: -137.821 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: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -1747.929232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.929232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.469190 (E_RNA) where: Base-Base interactions energy: -1224.382 where: short stacking energy: -522.334 Base-Backbone interact. energy: -4.886 local terms energy: -532.201041 where: bonds (distance) C4'-P energy: -104.373 bonds (distance) P-C4' energy: -115.301 flat angles C4'-P-C4' energy: -111.960 flat angles P-C4'-P energy: -65.876 tors. eta vs tors. theta energy: -134.692 Dist. restrs. and SS energy: 13.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -1646.206338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.206338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.384995 (E_RNA) where: Base-Base interactions energy: -1193.497 where: short stacking energy: -509.805 Base-Backbone interact. energy: -2.527 local terms energy: -468.361100 where: bonds (distance) C4'-P energy: -82.712 bonds (distance) P-C4' energy: -94.338 flat angles C4'-P-C4' energy: -92.512 flat angles P-C4'-P energy: -65.457 tors. eta vs tors. theta energy: -133.342 Dist. restrs. and SS energy: 18.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -1521.410631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.410631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.742540 (E_RNA) where: Base-Base interactions energy: -1084.693 where: short stacking energy: -460.186 Base-Backbone interact. energy: -0.610 local terms energy: -459.439438 where: bonds (distance) C4'-P energy: -79.720 bonds (distance) P-C4' energy: -97.513 flat angles C4'-P-C4' energy: -101.852 flat angles P-C4'-P energy: -76.877 tors. eta vs tors. theta energy: -103.477 Dist. restrs. and SS energy: 23.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -1539.042850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.042850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.051358 (E_RNA) where: Base-Base interactions energy: -1105.974 where: short stacking energy: -473.584 Base-Backbone interact. energy: -0.676 local terms energy: -458.401376 where: bonds (distance) C4'-P energy: -78.970 bonds (distance) P-C4' energy: -105.247 flat angles C4'-P-C4' energy: -103.669 flat angles P-C4'-P energy: -73.708 tors. eta vs tors. theta energy: -96.807 Dist. restrs. and SS energy: 26.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -1382.957185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.957185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.217128 (E_RNA) where: Base-Base interactions energy: -991.907 where: short stacking energy: -429.278 Base-Backbone interact. energy: 3.156 local terms energy: -418.466410 where: bonds (distance) C4'-P energy: -85.429 bonds (distance) P-C4' energy: -89.654 flat angles C4'-P-C4' energy: -102.814 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -96.348 Dist. restrs. and SS energy: 24.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1176.583862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.583862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.160093 (E_RNA) where: Base-Base interactions energy: -827.505 where: short stacking energy: -326.998 Base-Backbone interact. energy: 0.342 local terms energy: -372.996504 where: bonds (distance) C4'-P energy: -83.308 bonds (distance) P-C4' energy: -90.224 flat angles C4'-P-C4' energy: -89.493 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -70.565 Dist. restrs. and SS energy: 23.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1975.032078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.032078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.443276 (E_RNA) where: Base-Base interactions energy: -1440.213 where: short stacking energy: -579.058 Base-Backbone interact. energy: -2.656 local terms energy: -544.573636 where: bonds (distance) C4'-P energy: -109.364 bonds (distance) P-C4' energy: -106.370 flat angles C4'-P-C4' energy: -119.111 flat angles P-C4'-P energy: -69.729 tors. eta vs tors. theta energy: -140.000 Dist. restrs. and SS energy: 12.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -1909.037925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.037925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.517646 (E_RNA) where: Base-Base interactions energy: -1367.882 where: short stacking energy: -598.092 Base-Backbone interact. energy: -3.261 local terms energy: -548.374633 where: bonds (distance) C4'-P energy: -101.060 bonds (distance) P-C4' energy: -111.868 flat angles C4'-P-C4' energy: -121.392 flat angles P-C4'-P energy: -76.149 tors. eta vs tors. theta energy: -137.905 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -1782.282897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.282897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.634356 (E_RNA) where: Base-Base interactions energy: -1273.278 where: short stacking energy: -556.885 Base-Backbone interact. energy: -3.657 local terms energy: -518.699351 where: bonds (distance) C4'-P energy: -106.046 bonds (distance) P-C4' energy: -98.240 flat angles C4'-P-C4' energy: -107.127 flat angles P-C4'-P energy: -66.042 tors. eta vs tors. theta energy: -141.245 Dist. restrs. and SS energy: 13.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -1643.042528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.042528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.918129 (E_RNA) where: Base-Base interactions energy: -1168.976 where: short stacking energy: -508.103 Base-Backbone interact. energy: 0.320 local terms energy: -498.262527 where: bonds (distance) C4'-P energy: -86.801 bonds (distance) P-C4' energy: -111.674 flat angles C4'-P-C4' energy: -108.363 flat angles P-C4'-P energy: -72.724 tors. eta vs tors. theta energy: -118.700 Dist. restrs. and SS energy: 23.876 (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: 1 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -1577.029094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.029094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.527026 (E_RNA) where: Base-Base interactions energy: -1132.131 where: short stacking energy: -484.751 Base-Backbone interact. energy: -1.542 local terms energy: -467.854545 where: bonds (distance) C4'-P energy: -98.240 bonds (distance) P-C4' energy: -100.668 flat angles C4'-P-C4' energy: -99.264 flat angles P-C4'-P energy: -67.331 tors. eta vs tors. theta energy: -102.350 Dist. restrs. and SS energy: 24.498 (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: 5 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -1494.548885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.548885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.079247 (E_RNA) where: Base-Base interactions energy: -1080.428 where: short stacking energy: -439.003 Base-Backbone interact. energy: -1.326 local terms energy: -441.325412 where: bonds (distance) C4'-P energy: -81.278 bonds (distance) P-C4' energy: -95.972 flat angles C4'-P-C4' energy: -107.366 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -97.209 Dist. restrs. and SS energy: 28.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -1322.837296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.837296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.086591 (E_RNA) where: Base-Base interactions energy: -964.704 where: short stacking energy: -411.516 Base-Backbone interact. energy: 1.150 local terms energy: -375.532510 where: bonds (distance) C4'-P energy: -90.630 bonds (distance) P-C4' energy: -69.999 flat angles C4'-P-C4' energy: -90.620 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -82.202 Dist. restrs. and SS energy: 16.249 (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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1187.474777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.474777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.283115 (E_RNA) where: Base-Base interactions energy: -856.186 where: short stacking energy: -354.732 Base-Backbone interact. energy: 1.054 local terms energy: -353.150981 where: bonds (distance) C4'-P energy: -85.849 bonds (distance) P-C4' energy: -85.223 flat angles C4'-P-C4' energy: -70.763 flat angles P-C4'-P energy: -53.882 tors. eta vs tors. theta energy: -57.434 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1995.821112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.821112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.361386 (E_RNA) where: Base-Base interactions energy: -1441.846 where: short stacking energy: -577.599 Base-Backbone interact. energy: -1.807 local terms energy: -564.709315 where: bonds (distance) C4'-P energy: -106.474 bonds (distance) P-C4' energy: -105.842 flat angles C4'-P-C4' energy: -122.452 flat angles P-C4'-P energy: -83.242 tors. eta vs tors. theta energy: -146.699 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -1879.851478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.851478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.247236 (E_RNA) where: Base-Base interactions energy: -1341.008 where: short stacking energy: -558.170 Base-Backbone interact. energy: -0.413 local terms energy: -546.825899 where: bonds (distance) C4'-P energy: -109.250 bonds (distance) P-C4' energy: -118.537 flat angles C4'-P-C4' energy: -108.091 flat angles P-C4'-P energy: -76.966 tors. eta vs tors. theta energy: -133.982 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -1772.014968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.014968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.815229 (E_RNA) where: Base-Base interactions energy: -1275.422 where: short stacking energy: -537.094 Base-Backbone interact. energy: 1.278 local terms energy: -508.671194 where: bonds (distance) C4'-P energy: -101.873 bonds (distance) P-C4' energy: -89.146 flat angles C4'-P-C4' energy: -117.147 flat angles P-C4'-P energy: -62.829 tors. eta vs tors. theta energy: -137.676 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -1673.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.642781 (E_RNA) where: Base-Base interactions energy: -1179.811 where: short stacking energy: -518.918 Base-Backbone interact. energy: -3.413 local terms energy: -510.418357 where: bonds (distance) C4'-P energy: -96.985 bonds (distance) P-C4' energy: -107.792 flat angles C4'-P-C4' energy: -110.991 flat angles P-C4'-P energy: -69.707 tors. eta vs tors. theta energy: -124.944 Dist. restrs. and SS energy: 19.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -1538.760035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.760035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.257355 (E_RNA) where: Base-Base interactions energy: -1092.410 where: short stacking energy: -474.926 Base-Backbone interact. energy: -3.354 local terms energy: -473.493169 where: bonds (distance) C4'-P energy: -91.504 bonds (distance) P-C4' energy: -88.491 flat angles C4'-P-C4' energy: -117.013 flat angles P-C4'-P energy: -60.923 tors. eta vs tors. theta energy: -115.562 Dist. restrs. and SS energy: 30.497 (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: 162 Temperature: 1.221429 Total energy: -1489.624809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.624809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.910929 (E_RNA) where: Base-Base interactions energy: -1064.135 where: short stacking energy: -430.932 Base-Backbone interact. energy: 0.906 local terms energy: -450.682130 where: bonds (distance) C4'-P energy: -95.280 bonds (distance) P-C4' energy: -106.369 flat angles C4'-P-C4' energy: -90.644 flat angles P-C4'-P energy: -57.585 tors. eta vs tors. theta energy: -100.803 Dist. restrs. and SS energy: 24.286 (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: 3 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -1359.478447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.478447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.613183 (E_RNA) where: Base-Base interactions energy: -971.983 where: short stacking energy: -388.196 Base-Backbone interact. energy: 2.444 local terms energy: -407.073769 where: bonds (distance) C4'-P energy: -81.868 bonds (distance) P-C4' energy: -85.251 flat angles C4'-P-C4' energy: -115.308 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -71.918 Dist. restrs. and SS energy: 17.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1164.819701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.819701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.531610 (E_RNA) where: Base-Base interactions energy: -849.738 where: short stacking energy: -338.968 Base-Backbone interact. energy: -0.414 local terms energy: -354.379006 where: bonds (distance) C4'-P energy: -77.377 bonds (distance) P-C4' energy: -71.584 flat angles C4'-P-C4' energy: -91.462 flat angles P-C4'-P energy: -46.835 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 39.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1985.572205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.572205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.748924 (E_RNA) where: Base-Base interactions energy: -1448.364 where: short stacking energy: -590.697 Base-Backbone interact. energy: 1.290 local terms energy: -552.675296 where: bonds (distance) C4'-P energy: -101.090 bonds (distance) P-C4' energy: -108.102 flat angles C4'-P-C4' energy: -114.972 flat angles P-C4'-P energy: -79.530 tors. eta vs tors. theta energy: -148.981 Dist. restrs. and SS energy: 14.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -1841.062735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.062735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.993842 (E_RNA) where: Base-Base interactions energy: -1326.188 where: short stacking energy: -554.457 Base-Backbone interact. energy: -2.891 local terms energy: -518.914701 where: bonds (distance) C4'-P energy: -91.912 bonds (distance) P-C4' energy: -107.237 flat angles C4'-P-C4' energy: -120.188 flat angles P-C4'-P energy: -65.402 tors. eta vs tors. theta energy: -134.176 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -1771.882274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.882274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.059972 (E_RNA) where: Base-Base interactions energy: -1251.374 where: short stacking energy: -517.697 Base-Backbone interact. energy: -1.721 local terms energy: -527.964592 where: bonds (distance) C4'-P energy: -104.199 bonds (distance) P-C4' energy: -112.206 flat angles C4'-P-C4' energy: -109.159 flat angles P-C4'-P energy: -72.921 tors. eta vs tors. theta energy: -129.479 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -1668.119153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.119153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.882141 (E_RNA) where: Base-Base interactions energy: -1170.036 where: short stacking energy: -483.194 Base-Backbone interact. energy: -1.505 local terms energy: -518.341835 where: bonds (distance) C4'-P energy: -101.997 bonds (distance) P-C4' energy: -107.143 flat angles C4'-P-C4' energy: -110.613 flat angles P-C4'-P energy: -73.728 tors. eta vs tors. theta energy: -124.861 Dist. restrs. and SS energy: 21.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -1534.338416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.338416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.900114 (E_RNA) where: Base-Base interactions energy: -1082.318 where: short stacking energy: -476.854 Base-Backbone interact. energy: -1.381 local terms energy: -483.200948 where: bonds (distance) C4'-P energy: -104.205 bonds (distance) P-C4' energy: -95.987 flat angles C4'-P-C4' energy: -106.512 flat angles P-C4'-P energy: -75.239 tors. eta vs tors. theta energy: -101.258 Dist. restrs. and SS energy: 32.562 (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: 5 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -1531.635114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.635114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.938438 (E_RNA) where: Base-Base interactions energy: -1083.620 where: short stacking energy: -458.737 Base-Backbone interact. energy: -1.225 local terms energy: -470.093271 where: bonds (distance) C4'-P energy: -87.407 bonds (distance) P-C4' energy: -91.226 flat angles C4'-P-C4' energy: -111.926 flat angles P-C4'-P energy: -70.996 tors. eta vs tors. theta energy: -108.539 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -1347.110757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.110757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.653728 (E_RNA) where: Base-Base interactions energy: -963.115 where: short stacking energy: -381.674 Base-Backbone interact. energy: 6.698 local terms energy: -410.236594 where: bonds (distance) C4'-P energy: -85.826 bonds (distance) P-C4' energy: -86.504 flat angles C4'-P-C4' energy: -97.616 flat angles P-C4'-P energy: -68.354 tors. eta vs tors. theta energy: -71.937 Dist. restrs. and SS energy: 19.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1186.062347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.062347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.022304 (E_RNA) where: Base-Base interactions energy: -847.296 where: short stacking energy: -372.490 Base-Backbone interact. energy: 1.760 local terms energy: -378.486125 where: bonds (distance) C4'-P energy: -89.311 bonds (distance) P-C4' energy: -93.533 flat angles C4'-P-C4' energy: -81.618 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: 37.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1983.736239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.736239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.857934 (E_RNA) where: Base-Base interactions energy: -1440.104 where: short stacking energy: -587.815 Base-Backbone interact. energy: -0.592 local terms energy: -557.161930 where: bonds (distance) C4'-P energy: -103.470 bonds (distance) P-C4' energy: -107.990 flat angles C4'-P-C4' energy: -125.090 flat angles P-C4'-P energy: -77.913 tors. eta vs tors. theta energy: -142.699 Dist. restrs. and SS energy: 14.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -1829.645767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.645767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.600799 (E_RNA) where: Base-Base interactions energy: -1315.095 where: short stacking energy: -541.379 Base-Backbone interact. energy: 0.353 local terms energy: -525.858681 where: bonds (distance) C4'-P energy: -99.583 bonds (distance) P-C4' energy: -109.230 flat angles C4'-P-C4' energy: -108.689 flat angles P-C4'-P energy: -77.710 tors. eta vs tors. theta energy: -130.647 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: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -1792.370965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.370965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.933649 (E_RNA) where: Base-Base interactions energy: -1264.612 where: short stacking energy: -534.098 Base-Backbone interact. energy: -2.461 local terms energy: -535.860077 where: bonds (distance) C4'-P energy: -104.425 bonds (distance) P-C4' energy: -111.596 flat angles C4'-P-C4' energy: -124.706 flat angles P-C4'-P energy: -68.323 tors. eta vs tors. theta energy: -126.809 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -1693.264502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.264502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.603172 (E_RNA) where: Base-Base interactions energy: -1208.498 where: short stacking energy: -497.188 Base-Backbone interact. energy: -4.026 local terms energy: -502.079024 where: bonds (distance) C4'-P energy: -103.033 bonds (distance) P-C4' energy: -105.047 flat angles C4'-P-C4' energy: -107.985 flat angles P-C4'-P energy: -61.250 tors. eta vs tors. theta energy: -124.764 Dist. restrs. and SS energy: 21.339 (S_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: 164 Temperature: 1.157143 Total energy: -1551.928034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.928034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.872128 (E_RNA) where: Base-Base interactions energy: -1100.677 where: short stacking energy: -450.527 Base-Backbone interact. energy: -1.136 local terms energy: -468.059092 where: bonds (distance) C4'-P energy: -94.553 bonds (distance) P-C4' energy: -92.308 flat angles C4'-P-C4' energy: -100.336 flat angles P-C4'-P energy: -71.934 tors. eta vs tors. theta energy: -108.927 Dist. restrs. and SS energy: 17.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -1446.762150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.762150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.632368 (E_RNA) where: Base-Base interactions energy: -1051.677 where: short stacking energy: -440.995 Base-Backbone interact. energy: -1.520 local terms energy: -421.434933 where: bonds (distance) C4'-P energy: -87.267 bonds (distance) P-C4' energy: -82.268 flat angles C4'-P-C4' energy: -92.099 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -95.890 Dist. restrs. and SS energy: 27.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -1328.877993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.877993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.682343 (E_RNA) where: Base-Base interactions energy: -972.121 where: short stacking energy: -417.616 Base-Backbone interact. energy: -2.123 local terms energy: -366.438261 where: bonds (distance) C4'-P energy: -78.401 bonds (distance) P-C4' energy: -87.639 flat angles C4'-P-C4' energy: -73.383 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -87.381 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1272.950642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.950642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.387711 (E_RNA) where: Base-Base interactions energy: -908.468 where: short stacking energy: -380.469 Base-Backbone interact. energy: 2.006 local terms energy: -392.925426 where: bonds (distance) C4'-P energy: -80.633 bonds (distance) P-C4' energy: -85.693 flat angles C4'-P-C4' energy: -83.263 flat angles P-C4'-P energy: -59.104 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: 26.437 (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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1980.774584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.774584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.172572 (E_RNA) where: Base-Base interactions energy: -1430.474 where: short stacking energy: -571.055 Base-Backbone interact. energy: 3.537 local terms energy: -568.235463 where: bonds (distance) C4'-P energy: -109.653 bonds (distance) P-C4' energy: -116.319 flat angles C4'-P-C4' energy: -118.164 flat angles P-C4'-P energy: -75.700 tors. eta vs tors. theta energy: -148.399 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -1848.537060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.537060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.246897 (E_RNA) where: Base-Base interactions energy: -1327.441 where: short stacking energy: -547.527 Base-Backbone interact. energy: -2.920 local terms energy: -530.885964 where: bonds (distance) C4'-P energy: -109.082 bonds (distance) P-C4' energy: -111.175 flat angles C4'-P-C4' energy: -101.203 flat angles P-C4'-P energy: -76.689 tors. eta vs tors. theta energy: -132.738 Dist. restrs. and SS energy: 12.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -1783.281795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.281795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.906477 (E_RNA) where: Base-Base interactions energy: -1267.022 where: short stacking energy: -532.783 Base-Backbone interact. energy: -3.837 local terms energy: -524.047890 where: bonds (distance) C4'-P energy: -106.794 bonds (distance) P-C4' energy: -102.486 flat angles C4'-P-C4' energy: -122.922 flat angles P-C4'-P energy: -65.107 tors. eta vs tors. theta energy: -126.739 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -1653.577030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.577030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.681380 (E_RNA) where: Base-Base interactions energy: -1177.801 where: short stacking energy: -490.694 Base-Backbone interact. energy: -1.974 local terms energy: -493.906369 where: bonds (distance) C4'-P energy: -98.954 bonds (distance) P-C4' energy: -101.818 flat angles C4'-P-C4' energy: -111.349 flat angles P-C4'-P energy: -64.616 tors. eta vs tors. theta energy: -117.169 Dist. restrs. and SS energy: 20.104 (S_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: 165 Temperature: 1.157143 Total energy: -1570.083557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.083557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.476306 (E_RNA) where: Base-Base interactions energy: -1128.651 where: short stacking energy: -465.143 Base-Backbone interact. energy: 1.625 local terms energy: -467.450849 where: bonds (distance) C4'-P energy: -104.458 bonds (distance) P-C4' energy: -105.714 flat angles C4'-P-C4' energy: -102.680 flat angles P-C4'-P energy: -49.273 tors. eta vs tors. theta energy: -105.325 Dist. restrs. and SS energy: 24.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -1470.306773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.306773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.742632 (E_RNA) where: Base-Base interactions energy: -1047.913 where: short stacking energy: -420.892 Base-Backbone interact. energy: 4.645 local terms energy: -452.474966 where: bonds (distance) C4'-P energy: -100.107 bonds (distance) P-C4' energy: -92.898 flat angles C4'-P-C4' energy: -92.739 flat angles P-C4'-P energy: -75.876 tors. eta vs tors. theta energy: -90.855 Dist. restrs. and SS energy: 25.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -1349.658702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.658702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.057974 (E_RNA) where: Base-Base interactions energy: -948.858 where: short stacking energy: -378.026 Base-Backbone interact. energy: 2.408 local terms energy: -420.607821 where: bonds (distance) C4'-P energy: -73.807 bonds (distance) P-C4' energy: -107.194 flat angles C4'-P-C4' energy: -99.246 flat angles P-C4'-P energy: -61.901 tors. eta vs tors. theta energy: -78.459 Dist. restrs. and SS energy: 17.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1250.590368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.590368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.428655 (E_RNA) where: Base-Base interactions energy: -870.344 where: short stacking energy: -366.196 Base-Backbone interact. energy: -0.326 local terms energy: -401.758947 where: bonds (distance) C4'-P energy: -86.550 bonds (distance) P-C4' energy: -91.729 flat angles C4'-P-C4' energy: -88.827 flat angles P-C4'-P energy: -49.200 tors. eta vs tors. theta energy: -85.453 Dist. restrs. and SS energy: 21.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1999.432871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.432871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.265725 (E_RNA) where: Base-Base interactions energy: -1450.489 where: short stacking energy: -593.076 Base-Backbone interact. energy: 0.463 local terms energy: -564.239834 where: bonds (distance) C4'-P energy: -111.083 bonds (distance) P-C4' energy: -110.809 flat angles C4'-P-C4' energy: -122.391 flat angles P-C4'-P energy: -75.766 tors. eta vs tors. theta energy: -144.191 Dist. restrs. and SS energy: 14.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -1853.462348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.462348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.535901 (E_RNA) where: Base-Base interactions energy: -1351.840 where: short stacking energy: -562.597 Base-Backbone interact. energy: -1.377 local terms energy: -510.319539 where: bonds (distance) C4'-P energy: -98.965 bonds (distance) P-C4' energy: -91.609 flat angles C4'-P-C4' energy: -119.328 flat angles P-C4'-P energy: -71.741 tors. eta vs tors. theta energy: -128.676 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -1794.317042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.317042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.746076 (E_RNA) where: Base-Base interactions energy: -1282.711 where: short stacking energy: -523.968 Base-Backbone interact. energy: -1.416 local terms energy: -519.618913 where: bonds (distance) C4'-P energy: -98.941 bonds (distance) P-C4' energy: -121.679 flat angles C4'-P-C4' energy: -95.105 flat angles P-C4'-P energy: -80.865 tors. eta vs tors. theta energy: -123.029 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -1691.982677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.982677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.215320 (E_RNA) where: Base-Base interactions energy: -1204.502 where: short stacking energy: -529.516 Base-Backbone interact. energy: -0.818 local terms energy: -501.895613 where: bonds (distance) C4'-P energy: -94.204 bonds (distance) P-C4' energy: -109.123 flat angles C4'-P-C4' energy: -106.591 flat angles P-C4'-P energy: -66.806 tors. eta vs tors. theta energy: -125.171 Dist. restrs. and SS energy: 15.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -1614.106002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.106002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.348051 (E_RNA) where: Base-Base interactions energy: -1140.938 where: short stacking energy: -477.465 Base-Backbone interact. energy: -2.297 local terms energy: -498.112976 where: bonds (distance) C4'-P energy: -93.510 bonds (distance) P-C4' energy: -102.023 flat angles C4'-P-C4' energy: -117.694 flat angles P-C4'-P energy: -72.090 tors. eta vs tors. theta energy: -112.796 Dist. restrs. and SS energy: 27.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -1478.720658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.720658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.343792 (E_RNA) where: Base-Base interactions energy: -1055.537 where: short stacking energy: -442.331 Base-Backbone interact. energy: -0.270 local terms energy: -453.535938 where: bonds (distance) C4'-P energy: -86.588 bonds (distance) P-C4' energy: -83.655 flat angles C4'-P-C4' energy: -100.390 flat angles P-C4'-P energy: -80.153 tors. eta vs tors. theta energy: -102.749 Dist. restrs. and SS energy: 30.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -1293.529479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.529479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.040063 (E_RNA) where: Base-Base interactions energy: -930.945 where: short stacking energy: -371.570 Base-Backbone interact. energy: -2.108 local terms energy: -376.986462 where: bonds (distance) C4'-P energy: -80.605 bonds (distance) P-C4' energy: -88.529 flat angles C4'-P-C4' energy: -85.642 flat angles P-C4'-P energy: -55.672 tors. eta vs tors. theta energy: -66.539 Dist. restrs. and SS energy: 16.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1275.341447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.341447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.174313 (E_RNA) where: Base-Base interactions energy: -908.609 where: short stacking energy: -390.056 Base-Backbone interact. energy: 4.932 local terms energy: -396.497820 where: bonds (distance) C4'-P energy: -94.092 bonds (distance) P-C4' energy: -76.388 flat angles C4'-P-C4' energy: -89.261 flat angles P-C4'-P energy: -52.570 tors. eta vs tors. theta energy: -84.187 Dist. restrs. and SS energy: 24.833 (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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1987.390043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.390043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.453419 (E_RNA) where: Base-Base interactions energy: -1425.825 where: short stacking energy: -587.594 Base-Backbone interact. energy: 2.857 local terms energy: -578.485779 where: bonds (distance) C4'-P energy: -116.570 bonds (distance) P-C4' energy: -116.609 flat angles C4'-P-C4' energy: -126.592 flat angles P-C4'-P energy: -78.603 tors. eta vs tors. theta energy: -140.111 Dist. restrs. and SS energy: 14.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -1848.707455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.707455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.643813 (E_RNA) where: Base-Base interactions energy: -1372.040 where: short stacking energy: -572.564 Base-Backbone interact. energy: -1.475 local terms energy: -485.128978 where: bonds (distance) C4'-P energy: -92.117 bonds (distance) P-C4' energy: -94.689 flat angles C4'-P-C4' energy: -107.340 flat angles P-C4'-P energy: -64.068 tors. eta vs tors. theta energy: -126.916 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -1779.515106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.515106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.049732 (E_RNA) where: Base-Base interactions energy: -1289.332 where: short stacking energy: -538.564 Base-Backbone interact. energy: -2.206 local terms energy: -497.512038 where: bonds (distance) C4'-P energy: -91.920 bonds (distance) P-C4' energy: -103.741 flat angles C4'-P-C4' energy: -101.218 flat angles P-C4'-P energy: -71.575 tors. eta vs tors. theta energy: -129.058 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -1683.672592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.672592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.901420 (E_RNA) where: Base-Base interactions energy: -1203.686 where: short stacking energy: -487.156 Base-Backbone interact. energy: 0.591 local terms energy: -495.807100 where: bonds (distance) C4'-P energy: -80.877 bonds (distance) P-C4' energy: -115.112 flat angles C4'-P-C4' energy: -110.159 flat angles P-C4'-P energy: -70.767 tors. eta vs tors. theta energy: -118.893 Dist. restrs. and SS energy: 15.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -1645.151485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.151485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.527735 (E_RNA) where: Base-Base interactions energy: -1192.147 where: short stacking energy: -510.039 Base-Backbone interact. energy: -1.755 local terms energy: -471.625641 where: bonds (distance) C4'-P energy: -83.952 bonds (distance) P-C4' energy: -95.536 flat angles C4'-P-C4' energy: -109.772 flat angles P-C4'-P energy: -62.380 tors. eta vs tors. theta energy: -119.985 Dist. restrs. and SS energy: 20.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -1454.614532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.614532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.819137 (E_RNA) where: Base-Base interactions energy: -1047.319 where: short stacking energy: -437.360 Base-Backbone interact. energy: 3.083 local terms energy: -439.582580 where: bonds (distance) C4'-P energy: -82.223 bonds (distance) P-C4' energy: -83.396 flat angles C4'-P-C4' energy: -103.766 flat angles P-C4'-P energy: -78.075 tors. eta vs tors. theta energy: -92.122 Dist. restrs. and SS energy: 29.205 (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: 3 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -1331.748022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.748022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.222952 (E_RNA) where: Base-Base interactions energy: -956.103 where: short stacking energy: -397.784 Base-Backbone interact. energy: 0.452 local terms energy: -396.572235 where: bonds (distance) C4'-P energy: -71.337 bonds (distance) P-C4' energy: -103.472 flat angles C4'-P-C4' energy: -98.219 flat angles P-C4'-P energy: -59.500 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 20.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1288.929016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.929016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.958889 (E_RNA) where: Base-Base interactions energy: -916.372 where: short stacking energy: -403.939 Base-Backbone interact. energy: -1.130 local terms energy: -399.456793 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -98.019 flat angles C4'-P-C4' energy: -81.952 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -97.495 Dist. restrs. and SS energy: 28.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1964.827236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.827236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.734664 (E_RNA) where: Base-Base interactions energy: -1422.122 where: short stacking energy: -573.714 Base-Backbone interact. energy: -0.663 local terms energy: -556.949102 where: bonds (distance) C4'-P energy: -127.801 bonds (distance) P-C4' energy: -95.015 flat angles C4'-P-C4' energy: -120.929 flat angles P-C4'-P energy: -72.414 tors. eta vs tors. theta energy: -140.791 Dist. restrs. and SS energy: 14.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -1870.721403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.721403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.899420 (E_RNA) where: Base-Base interactions energy: -1330.427 where: short stacking energy: -561.347 Base-Backbone interact. energy: -1.330 local terms energy: -549.142641 where: bonds (distance) C4'-P energy: -114.592 bonds (distance) P-C4' energy: -116.291 flat angles C4'-P-C4' energy: -110.387 flat angles P-C4'-P energy: -69.768 tors. eta vs tors. theta energy: -138.104 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: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -1810.173600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.173600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.770172 (E_RNA) where: Base-Base interactions energy: -1290.686 where: short stacking energy: -554.902 Base-Backbone interact. energy: -1.712 local terms energy: -529.371880 where: bonds (distance) C4'-P energy: -94.137 bonds (distance) P-C4' energy: -102.428 flat angles C4'-P-C4' energy: -118.577 flat angles P-C4'-P energy: -77.879 tors. eta vs tors. theta energy: -136.351 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -1681.041994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.041994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.446700 (E_RNA) where: Base-Base interactions energy: -1186.129 where: short stacking energy: -507.401 Base-Backbone interact. energy: -4.108 local terms energy: -505.210256 where: bonds (distance) C4'-P energy: -98.651 bonds (distance) P-C4' energy: -94.438 flat angles C4'-P-C4' energy: -112.742 flat angles P-C4'-P energy: -71.870 tors. eta vs tors. theta energy: -127.509 Dist. restrs. and SS energy: 14.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -1603.673918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.673918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.295924 (E_RNA) where: Base-Base interactions energy: -1158.680 where: short stacking energy: -463.199 Base-Backbone interact. energy: 6.746 local terms energy: -472.361851 where: bonds (distance) C4'-P energy: -104.824 bonds (distance) P-C4' energy: -85.027 flat angles C4'-P-C4' energy: -114.151 flat angles P-C4'-P energy: -59.375 tors. eta vs tors. theta energy: -108.985 Dist. restrs. and SS energy: 20.622 (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: 1 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -1486.615944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.615944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.571757 (E_RNA) where: Base-Base interactions energy: -1062.728 where: short stacking energy: -446.731 Base-Backbone interact. energy: 3.849 local terms energy: -454.692168 where: bonds (distance) C4'-P energy: -102.884 bonds (distance) P-C4' energy: -102.225 flat angles C4'-P-C4' energy: -89.174 flat angles P-C4'-P energy: -62.667 tors. eta vs tors. theta energy: -97.742 Dist. restrs. and SS energy: 26.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -1322.143073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.143073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.707719 (E_RNA) where: Base-Base interactions energy: -961.910 where: short stacking energy: -414.481 Base-Backbone interact. energy: 2.781 local terms energy: -385.578476 where: bonds (distance) C4'-P energy: -86.923 bonds (distance) P-C4' energy: -85.504 flat angles C4'-P-C4' energy: -88.288 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -84.308 Dist. restrs. and SS energy: 22.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1269.507729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.507729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.164958 (E_RNA) where: Base-Base interactions energy: -919.122 where: short stacking energy: -384.106 Base-Backbone interact. energy: -3.260 local terms energy: -364.782481 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -98.228 flat angles C4'-P-C4' energy: -99.806 flat angles P-C4'-P energy: -49.819 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 17.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1967.276685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.276685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.638650 (E_RNA) where: Base-Base interactions energy: -1424.127 where: short stacking energy: -562.005 Base-Backbone interact. energy: -2.715 local terms energy: -556.796897 where: bonds (distance) C4'-P energy: -108.745 bonds (distance) P-C4' energy: -117.812 flat angles C4'-P-C4' energy: -122.690 flat angles P-C4'-P energy: -81.806 tors. eta vs tors. theta energy: -125.743 Dist. restrs. and SS energy: 16.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -1930.877526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.877526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.368283 (E_RNA) where: Base-Base interactions energy: -1390.723 where: short stacking energy: -582.709 Base-Backbone interact. energy: -2.036 local terms energy: -548.609512 where: bonds (distance) C4'-P energy: -100.832 bonds (distance) P-C4' energy: -110.729 flat angles C4'-P-C4' energy: -117.332 flat angles P-C4'-P energy: -80.111 tors. eta vs tors. theta energy: -139.606 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -1786.227179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.227179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.446866 (E_RNA) where: Base-Base interactions energy: -1290.503 where: short stacking energy: -549.680 Base-Backbone interact. energy: -2.204 local terms energy: -503.739405 where: bonds (distance) C4'-P energy: -89.314 bonds (distance) P-C4' energy: -98.566 flat angles C4'-P-C4' energy: -110.397 flat angles P-C4'-P energy: -73.144 tors. eta vs tors. theta energy: -132.318 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -1660.160662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.160662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.432991 (E_RNA) where: Base-Base interactions energy: -1176.341 where: short stacking energy: -462.365 Base-Backbone interact. energy: -1.793 local terms energy: -497.298423 where: bonds (distance) C4'-P energy: -86.047 bonds (distance) P-C4' energy: -114.345 flat angles C4'-P-C4' energy: -97.523 flat angles P-C4'-P energy: -86.614 tors. eta vs tors. theta energy: -112.769 Dist. restrs. and SS energy: 15.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -1593.050390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.050390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.210753 (E_RNA) where: Base-Base interactions energy: -1127.207 where: short stacking energy: -467.724 Base-Backbone interact. energy: 0.550 local terms energy: -475.553793 where: bonds (distance) C4'-P energy: -100.886 bonds (distance) P-C4' energy: -97.427 flat angles C4'-P-C4' energy: -108.708 flat angles P-C4'-P energy: -66.632 tors. eta vs tors. theta energy: -101.900 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -1522.414899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.414899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.895415 (E_RNA) where: Base-Base interactions energy: -1088.886 where: short stacking energy: -482.048 Base-Backbone interact. energy: 6.179 local terms energy: -467.188191 where: bonds (distance) C4'-P energy: -92.749 bonds (distance) P-C4' energy: -95.293 flat angles C4'-P-C4' energy: -101.319 flat angles P-C4'-P energy: -69.395 tors. eta vs tors. theta energy: -108.432 Dist. restrs. and SS energy: 27.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -1331.222375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.222375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.742796 (E_RNA) where: Base-Base interactions energy: -987.916 where: short stacking energy: -389.690 Base-Backbone interact. energy: 0.264 local terms energy: -364.091453 where: bonds (distance) C4'-P energy: -87.760 bonds (distance) P-C4' energy: -84.770 flat angles C4'-P-C4' energy: -85.170 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -89.105 Dist. restrs. and SS energy: 20.520 (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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1340.978467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.978467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.225505 (E_RNA) where: Base-Base interactions energy: -956.559 where: short stacking energy: -397.500 Base-Backbone interact. energy: 2.412 local terms energy: -404.078104 where: bonds (distance) C4'-P energy: -90.900 bonds (distance) P-C4' energy: -80.062 flat angles C4'-P-C4' energy: -88.982 flat angles P-C4'-P energy: -60.265 tors. eta vs tors. theta energy: -83.869 Dist. restrs. and SS energy: 17.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1978.602865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.602865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.225203 (E_RNA) where: Base-Base interactions energy: -1428.791 where: short stacking energy: -577.563 Base-Backbone interact. energy: -2.245 local terms energy: -564.188993 where: bonds (distance) C4'-P energy: -109.093 bonds (distance) P-C4' energy: -105.831 flat angles C4'-P-C4' energy: -122.559 flat angles P-C4'-P energy: -95.573 tors. eta vs tors. theta energy: -131.133 Dist. restrs. and SS energy: 16.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -1867.674610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.674610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.491178 (E_RNA) where: Base-Base interactions energy: -1354.752 where: short stacking energy: -543.339 Base-Backbone interact. energy: -4.221 local terms energy: -519.518617 where: bonds (distance) C4'-P energy: -94.698 bonds (distance) P-C4' energy: -113.727 flat angles C4'-P-C4' energy: -99.117 flat angles P-C4'-P energy: -74.040 tors. eta vs tors. theta energy: -137.937 Dist. restrs. and SS energy: 10.817 (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: 4 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -1776.926111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.926111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.622929 (E_RNA) where: Base-Base interactions energy: -1261.345 where: short stacking energy: -555.492 Base-Backbone interact. energy: -1.609 local terms energy: -524.669141 where: bonds (distance) C4'-P energy: -90.559 bonds (distance) P-C4' energy: -106.565 flat angles C4'-P-C4' energy: -115.543 flat angles P-C4'-P energy: -72.128 tors. eta vs tors. theta energy: -139.874 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -1652.363940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.363940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.664261 (E_RNA) where: Base-Base interactions energy: -1183.814 where: short stacking energy: -476.932 Base-Backbone interact. energy: -2.843 local terms energy: -484.007323 where: bonds (distance) C4'-P energy: -88.830 bonds (distance) P-C4' energy: -93.338 flat angles C4'-P-C4' energy: -114.329 flat angles P-C4'-P energy: -73.065 tors. eta vs tors. theta energy: -114.446 Dist. restrs. and SS energy: 18.300 (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: 5 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -1583.825862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.825862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.626264 (E_RNA) where: Base-Base interactions energy: -1129.902 where: short stacking energy: -479.309 Base-Backbone interact. energy: 1.932 local terms energy: -468.656929 where: bonds (distance) C4'-P energy: -91.602 bonds (distance) P-C4' energy: -94.672 flat angles C4'-P-C4' energy: -107.374 flat angles P-C4'-P energy: -66.702 tors. eta vs tors. theta energy: -108.307 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -1468.627839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.627839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.275556 (E_RNA) where: Base-Base interactions energy: -1069.569 where: short stacking energy: -455.024 Base-Backbone interact. energy: -0.072 local terms energy: -424.633985 where: bonds (distance) C4'-P energy: -98.952 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -84.948 flat angles P-C4'-P energy: -64.533 tors. eta vs tors. theta energy: -93.230 Dist. restrs. and SS energy: 25.648 (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: 2 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -1339.619684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.619684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.706059 (E_RNA) where: Base-Base interactions energy: -936.232 where: short stacking energy: -391.570 Base-Backbone interact. energy: -1.684 local terms energy: -426.789919 where: bonds (distance) C4'-P energy: -92.856 bonds (distance) P-C4' energy: -87.101 flat angles C4'-P-C4' energy: -95.282 flat angles P-C4'-P energy: -67.699 tors. eta vs tors. theta energy: -83.852 Dist. restrs. and SS energy: 25.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1297.026231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.026231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.770282 (E_RNA) where: Base-Base interactions energy: -923.828 where: short stacking energy: -395.537 Base-Backbone interact. energy: 0.098 local terms energy: -385.040741 where: bonds (distance) C4'-P energy: -79.029 bonds (distance) P-C4' energy: -97.517 flat angles C4'-P-C4' energy: -81.150 flat angles P-C4'-P energy: -54.162 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: 11.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2027.101482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.101482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.877662 (E_RNA) where: Base-Base interactions energy: -1461.629 where: short stacking energy: -607.503 Base-Backbone interact. energy: -1.150 local terms energy: -580.098268 where: bonds (distance) C4'-P energy: -107.138 bonds (distance) P-C4' energy: -125.183 flat angles C4'-P-C4' energy: -123.863 flat angles P-C4'-P energy: -74.806 tors. eta vs tors. theta energy: -149.108 Dist. restrs. and SS energy: 15.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -1873.880058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.880058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.750363 (E_RNA) where: Base-Base interactions energy: -1370.013 where: short stacking energy: -572.107 Base-Backbone interact. energy: 0.964 local terms energy: -512.701524 where: bonds (distance) C4'-P energy: -92.136 bonds (distance) P-C4' energy: -109.304 flat angles C4'-P-C4' energy: -113.974 flat angles P-C4'-P energy: -76.505 tors. eta vs tors. theta energy: -120.782 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -1812.433637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.433637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.988666 (E_RNA) where: Base-Base interactions energy: -1294.291 where: short stacking energy: -553.020 Base-Backbone interact. energy: -2.052 local terms energy: -527.645644 where: bonds (distance) C4'-P energy: -103.828 bonds (distance) P-C4' energy: -104.478 flat angles C4'-P-C4' energy: -115.509 flat angles P-C4'-P energy: -68.914 tors. eta vs tors. theta energy: -134.916 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -1688.231847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.231847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.467616 (E_RNA) where: Base-Base interactions energy: -1198.344 where: short stacking energy: -513.769 Base-Backbone interact. energy: -1.781 local terms energy: -504.342759 where: bonds (distance) C4'-P energy: -91.772 bonds (distance) P-C4' energy: -111.821 flat angles C4'-P-C4' energy: -93.060 flat angles P-C4'-P energy: -70.480 tors. eta vs tors. theta energy: -137.209 Dist. restrs. and SS energy: 16.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -1631.723382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.723382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.925193 (E_RNA) where: Base-Base interactions energy: -1164.453 where: short stacking energy: -489.980 Base-Backbone interact. energy: -1.341 local terms energy: -478.130724 where: bonds (distance) C4'-P energy: -103.116 bonds (distance) P-C4' energy: -99.846 flat angles C4'-P-C4' energy: -97.455 flat angles P-C4'-P energy: -57.893 tors. eta vs tors. theta energy: -119.821 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -1455.046322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.046322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.925731 (E_RNA) where: Base-Base interactions energy: -1057.359 where: short stacking energy: -456.439 Base-Backbone interact. energy: 1.546 local terms energy: -429.112433 where: bonds (distance) C4'-P energy: -81.446 bonds (distance) P-C4' energy: -99.449 flat angles C4'-P-C4' energy: -103.714 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: 29.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -1360.600158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.600158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.845110 (E_RNA) where: Base-Base interactions energy: -945.761 where: short stacking energy: -405.032 Base-Backbone interact. energy: -3.655 local terms energy: -442.428521 where: bonds (distance) C4'-P energy: -113.841 bonds (distance) P-C4' energy: -90.207 flat angles C4'-P-C4' energy: -102.877 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -90.791 Dist. restrs. and SS energy: 31.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1270.420124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.420124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.902795 (E_RNA) where: Base-Base interactions energy: -893.170 where: short stacking energy: -400.174 Base-Backbone interact. energy: 1.591 local terms energy: -405.324182 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -86.739 flat angles C4'-P-C4' energy: -100.348 flat angles P-C4'-P energy: -61.885 tors. eta vs tors. theta energy: -80.464 Dist. restrs. and SS energy: 26.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2016.728586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.728586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.486245 (E_RNA) where: Base-Base interactions energy: -1457.618 where: short stacking energy: -589.474 Base-Backbone interact. energy: 0.031 local terms energy: -574.899278 where: bonds (distance) C4'-P energy: -98.200 bonds (distance) P-C4' energy: -125.843 flat angles C4'-P-C4' energy: -118.432 flat angles P-C4'-P energy: -90.048 tors. eta vs tors. theta energy: -142.376 Dist. restrs. and SS energy: 15.758 (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: 172 Temperature: 0.964286 Total energy: -1866.103681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.103681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.650246 (E_RNA) where: Base-Base interactions energy: -1360.705 where: short stacking energy: -579.660 Base-Backbone interact. energy: -0.814 local terms energy: -518.131181 where: bonds (distance) C4'-P energy: -90.964 bonds (distance) P-C4' energy: -97.465 flat angles C4'-P-C4' energy: -113.614 flat angles P-C4'-P energy: -84.395 tors. eta vs tors. theta energy: -131.693 Dist. restrs. and SS energy: 13.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -1803.565902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.565902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.972841 (E_RNA) where: Base-Base interactions energy: -1296.052 where: short stacking energy: -550.644 Base-Backbone interact. energy: -4.821 local terms energy: -513.099571 where: bonds (distance) C4'-P energy: -97.085 bonds (distance) P-C4' energy: -102.235 flat angles C4'-P-C4' energy: -112.546 flat angles P-C4'-P energy: -65.912 tors. eta vs tors. theta energy: -135.321 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: 8 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -1662.270855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.270855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.584921 (E_RNA) where: Base-Base interactions energy: -1189.170 where: short stacking energy: -486.301 Base-Backbone interact. energy: -3.494 local terms energy: -486.921340 where: bonds (distance) C4'-P energy: -105.822 bonds (distance) P-C4' energy: -93.915 flat angles C4'-P-C4' energy: -102.472 flat angles P-C4'-P energy: -69.899 tors. eta vs tors. theta energy: -114.813 Dist. restrs. and SS energy: 17.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -1629.042499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.042499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.320980 (E_RNA) where: Base-Base interactions energy: -1162.163 where: short stacking energy: -468.398 Base-Backbone interact. energy: 0.271 local terms energy: -483.429422 where: bonds (distance) C4'-P energy: -91.500 bonds (distance) P-C4' energy: -107.771 flat angles C4'-P-C4' energy: -119.348 flat angles P-C4'-P energy: -50.856 tors. eta vs tors. theta energy: -113.955 Dist. restrs. and SS energy: 16.278 (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: 1 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -1452.488606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.488606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.679218 (E_RNA) where: Base-Base interactions energy: -1047.639 where: short stacking energy: -419.782 Base-Backbone interact. energy: -0.255 local terms energy: -435.785169 where: bonds (distance) C4'-P energy: -84.436 bonds (distance) P-C4' energy: -114.029 flat angles C4'-P-C4' energy: -92.171 flat angles P-C4'-P energy: -64.115 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: 31.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -1382.839991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.839991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.689795 (E_RNA) where: Base-Base interactions energy: -969.584 where: short stacking energy: -430.358 Base-Backbone interact. energy: -0.255 local terms energy: -429.851569 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -110.970 flat angles C4'-P-C4' energy: -88.676 flat angles P-C4'-P energy: -65.292 tors. eta vs tors. theta energy: -93.009 Dist. restrs. and SS energy: 16.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1268.717908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.717908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.779237 (E_RNA) where: Base-Base interactions energy: -914.751 where: short stacking energy: -374.460 Base-Backbone interact. energy: -2.050 local terms energy: -374.978340 where: bonds (distance) C4'-P energy: -67.012 bonds (distance) P-C4' energy: -87.387 flat angles C4'-P-C4' energy: -104.285 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -74.416 Dist. restrs. and SS energy: 23.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2014.985365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.985365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.981138 (E_RNA) where: Base-Base interactions energy: -1451.125 where: short stacking energy: -604.579 Base-Backbone interact. energy: -0.182 local terms energy: -581.673994 where: bonds (distance) C4'-P energy: -111.866 bonds (distance) P-C4' energy: -105.017 flat angles C4'-P-C4' energy: -127.165 flat angles P-C4'-P energy: -85.010 tors. eta vs tors. theta energy: -152.617 Dist. restrs. and SS energy: 17.996 (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: 173 Temperature: 0.964286 Total energy: -1872.011984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.011984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.680730 (E_RNA) where: Base-Base interactions energy: -1356.921 where: short stacking energy: -561.512 Base-Backbone interact. energy: 0.307 local terms energy: -526.066799 where: bonds (distance) C4'-P energy: -103.407 bonds (distance) P-C4' energy: -109.161 flat angles C4'-P-C4' energy: -110.202 flat angles P-C4'-P energy: -72.316 tors. eta vs tors. theta energy: -130.981 Dist. restrs. and SS energy: 10.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -1794.102258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.102258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.179153 (E_RNA) where: Base-Base interactions energy: -1287.002 where: short stacking energy: -562.770 Base-Backbone interact. energy: -2.872 local terms energy: -513.304839 where: bonds (distance) C4'-P energy: -98.568 bonds (distance) P-C4' energy: -87.652 flat angles C4'-P-C4' energy: -115.440 flat angles P-C4'-P energy: -73.897 tors. eta vs tors. theta energy: -137.748 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: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -1710.133572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.133572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.201218 (E_RNA) where: Base-Base interactions energy: -1249.043 where: short stacking energy: -511.901 Base-Backbone interact. energy: 3.658 local terms energy: -480.816796 where: bonds (distance) C4'-P energy: -80.374 bonds (distance) P-C4' energy: -102.307 flat angles C4'-P-C4' energy: -110.371 flat angles P-C4'-P energy: -69.874 tors. eta vs tors. theta energy: -117.890 Dist. restrs. and SS energy: 16.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -1638.424293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.424293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.276444 (E_RNA) where: Base-Base interactions energy: -1156.929 where: short stacking energy: -484.222 Base-Backbone interact. energy: -2.363 local terms energy: -490.984592 where: bonds (distance) C4'-P energy: -102.243 bonds (distance) P-C4' energy: -102.433 flat angles C4'-P-C4' energy: -105.481 flat angles P-C4'-P energy: -78.996 tors. eta vs tors. theta energy: -101.833 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -1475.517076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.517076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.545137 (E_RNA) where: Base-Base interactions energy: -1046.921 where: short stacking energy: -426.759 Base-Backbone interact. energy: -2.675 local terms energy: -453.949537 where: bonds (distance) C4'-P energy: -92.099 bonds (distance) P-C4' energy: -108.062 flat angles C4'-P-C4' energy: -99.958 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -90.942 Dist. restrs. and SS energy: 28.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -1359.748771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.748771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.009111 (E_RNA) where: Base-Base interactions energy: -955.661 where: short stacking energy: -409.224 Base-Backbone interact. energy: -2.152 local terms energy: -427.196279 where: bonds (distance) C4'-P energy: -88.091 bonds (distance) P-C4' energy: -103.774 flat angles C4'-P-C4' energy: -99.729 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -91.257 Dist. restrs. and SS energy: 25.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1297.084930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.084930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.368475 (E_RNA) where: Base-Base interactions energy: -938.937 where: short stacking energy: -382.013 Base-Backbone interact. energy: -2.209 local terms energy: -373.222743 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -91.190 flat angles C4'-P-C4' energy: -83.187 flat angles P-C4'-P energy: -67.709 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 17.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2013.800837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.800837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.582302 (E_RNA) where: Base-Base interactions energy: -1471.509 where: short stacking energy: -620.713 Base-Backbone interact. energy: -0.173 local terms energy: -558.900264 where: bonds (distance) C4'-P energy: -104.698 bonds (distance) P-C4' energy: -104.673 flat angles C4'-P-C4' energy: -123.104 flat angles P-C4'-P energy: -78.211 tors. eta vs tors. theta energy: -148.213 Dist. restrs. and SS energy: 16.781 (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: 6 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -1882.182121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.182121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.612510 (E_RNA) where: Base-Base interactions energy: -1360.001 where: short stacking energy: -553.096 Base-Backbone interact. energy: 0.930 local terms energy: -534.541146 where: bonds (distance) C4'-P energy: -101.638 bonds (distance) P-C4' energy: -99.073 flat angles C4'-P-C4' energy: -116.113 flat angles P-C4'-P energy: -82.260 tors. eta vs tors. theta energy: -135.457 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: 4 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -1771.862873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.862873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.575093 (E_RNA) where: Base-Base interactions energy: -1270.342 where: short stacking energy: -556.414 Base-Backbone interact. energy: 0.776 local terms energy: -512.009510 where: bonds (distance) C4'-P energy: -96.679 bonds (distance) P-C4' energy: -99.727 flat angles C4'-P-C4' energy: -108.486 flat angles P-C4'-P energy: -71.622 tors. eta vs tors. theta energy: -135.496 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -1702.217477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.217477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.760216 (E_RNA) where: Base-Base interactions energy: -1225.335 where: short stacking energy: -499.624 Base-Backbone interact. energy: -3.117 local terms energy: -488.308278 where: bonds (distance) C4'-P energy: -105.643 bonds (distance) P-C4' energy: -93.087 flat angles C4'-P-C4' energy: -103.576 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -119.685 Dist. restrs. and SS energy: 14.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -1575.042750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.042750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.487967 (E_RNA) where: Base-Base interactions energy: -1142.353 where: short stacking energy: -452.927 Base-Backbone interact. energy: 1.566 local terms energy: -445.701060 where: bonds (distance) C4'-P energy: -79.101 bonds (distance) P-C4' energy: -102.613 flat angles C4'-P-C4' energy: -105.316 flat angles P-C4'-P energy: -46.307 tors. eta vs tors. theta energy: -112.363 Dist. restrs. and SS energy: 11.445 (S_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: 174 Temperature: 1.221429 Total energy: -1490.165923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.165923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.451019 (E_RNA) where: Base-Base interactions energy: -1056.766 where: short stacking energy: -459.572 Base-Backbone interact. energy: -2.586 local terms energy: -455.099645 where: bonds (distance) C4'-P energy: -88.732 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -116.382 flat angles P-C4'-P energy: -55.730 tors. eta vs tors. theta energy: -99.422 Dist. restrs. and SS energy: 24.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -1352.696839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.696839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.326224 (E_RNA) where: Base-Base interactions energy: -959.375 where: short stacking energy: -430.852 Base-Backbone interact. energy: -3.885 local terms energy: -416.066560 where: bonds (distance) C4'-P energy: -87.059 bonds (distance) P-C4' energy: -95.891 flat angles C4'-P-C4' energy: -89.633 flat angles P-C4'-P energy: -66.683 tors. eta vs tors. theta energy: -76.800 Dist. restrs. and SS energy: 26.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1281.579640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.579640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.787651 (E_RNA) where: Base-Base interactions energy: -924.687 where: short stacking energy: -384.363 Base-Backbone interact. energy: -3.352 local terms energy: -374.748657 where: bonds (distance) C4'-P energy: -78.209 bonds (distance) P-C4' energy: -74.395 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -61.049 tors. eta vs tors. theta energy: -84.811 Dist. restrs. and SS energy: 21.208 (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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2012.559539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.559539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.152977 (E_RNA) where: Base-Base interactions energy: -1478.509 where: short stacking energy: -605.336 Base-Backbone interact. energy: -0.911 local terms energy: -547.733074 where: bonds (distance) C4'-P energy: -84.958 bonds (distance) P-C4' energy: -105.920 flat angles C4'-P-C4' energy: -132.085 flat angles P-C4'-P energy: -80.233 tors. eta vs tors. theta energy: -144.536 Dist. restrs. and SS energy: 14.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -1889.228228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.228228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.675546 (E_RNA) where: Base-Base interactions energy: -1370.049 where: short stacking energy: -576.791 Base-Backbone interact. energy: -3.673 local terms energy: -523.953286 where: bonds (distance) C4'-P energy: -113.459 bonds (distance) P-C4' energy: -93.749 flat angles C4'-P-C4' energy: -109.145 flat angles P-C4'-P energy: -66.078 tors. eta vs tors. theta energy: -141.522 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: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -1752.677698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.677698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.493105 (E_RNA) where: Base-Base interactions energy: -1252.003 where: short stacking energy: -555.021 Base-Backbone interact. energy: 3.684 local terms energy: -514.174724 where: bonds (distance) C4'-P energy: -98.808 bonds (distance) P-C4' energy: -87.773 flat angles C4'-P-C4' energy: -121.850 flat angles P-C4'-P energy: -75.396 tors. eta vs tors. theta energy: -130.347 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -1662.443380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.443380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.235318 (E_RNA) where: Base-Base interactions energy: -1183.232 where: short stacking energy: -522.316 Base-Backbone interact. energy: -2.755 local terms energy: -491.248455 where: bonds (distance) C4'-P energy: -92.145 bonds (distance) P-C4' energy: -94.665 flat angles C4'-P-C4' energy: -119.430 flat angles P-C4'-P energy: -58.586 tors. eta vs tors. theta energy: -126.422 Dist. restrs. and SS energy: 14.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -1558.382159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.382159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.320291 (E_RNA) where: Base-Base interactions energy: -1135.594 where: short stacking energy: -455.645 Base-Backbone interact. energy: -3.094 local terms energy: -430.631664 where: bonds (distance) C4'-P energy: -88.031 bonds (distance) P-C4' energy: -82.346 flat angles C4'-P-C4' energy: -101.677 flat angles P-C4'-P energy: -76.760 tors. eta vs tors. theta energy: -81.818 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -1458.996614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.996614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.183915 (E_RNA) where: Base-Base interactions energy: -1050.353 where: short stacking energy: -439.043 Base-Backbone interact. energy: -2.663 local terms energy: -430.168489 where: bonds (distance) C4'-P energy: -94.706 bonds (distance) P-C4' energy: -95.369 flat angles C4'-P-C4' energy: -96.314 flat angles P-C4'-P energy: -55.054 tors. eta vs tors. theta energy: -88.726 Dist. restrs. and SS energy: 24.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -1365.756426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.756426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.635642 (E_RNA) where: Base-Base interactions energy: -957.511 where: short stacking energy: -389.663 Base-Backbone interact. energy: 0.440 local terms energy: -431.564597 where: bonds (distance) C4'-P energy: -83.509 bonds (distance) P-C4' energy: -89.466 flat angles C4'-P-C4' energy: -102.609 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -102.889 Dist. restrs. and SS energy: 22.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1258.028424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.028424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.678524 (E_RNA) where: Base-Base interactions energy: -917.297 where: short stacking energy: -372.233 Base-Backbone interact. energy: 2.567 local terms energy: -361.949112 where: bonds (distance) C4'-P energy: -70.870 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -79.934 flat angles P-C4'-P energy: -55.539 tors. eta vs tors. theta energy: -81.110 Dist. restrs. and SS energy: 18.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1996.198657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.198657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.640906 (E_RNA) where: Base-Base interactions energy: -1445.551 where: short stacking energy: -612.636 Base-Backbone interact. energy: -0.542 local terms energy: -568.547764 where: bonds (distance) C4'-P energy: -98.696 bonds (distance) P-C4' energy: -111.049 flat angles C4'-P-C4' energy: -137.584 flat angles P-C4'-P energy: -75.648 tors. eta vs tors. theta energy: -145.571 Dist. restrs. and SS energy: 18.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -1871.231191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.231191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.945922 (E_RNA) where: Base-Base interactions energy: -1353.777 where: short stacking energy: -575.485 Base-Backbone interact. energy: -0.580 local terms energy: -529.589120 where: bonds (distance) C4'-P energy: -106.063 bonds (distance) P-C4' energy: -110.090 flat angles C4'-P-C4' energy: -107.359 flat angles P-C4'-P energy: -66.608 tors. eta vs tors. theta energy: -139.470 Dist. restrs. and SS energy: 12.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -1810.262404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.262404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.068460 (E_RNA) where: Base-Base interactions energy: -1305.866 where: short stacking energy: -557.395 Base-Backbone interact. energy: -1.675 local terms energy: -513.526776 where: bonds (distance) C4'-P energy: -91.117 bonds (distance) P-C4' energy: -97.760 flat angles C4'-P-C4' energy: -106.908 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -145.006 Dist. restrs. and SS energy: 10.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -1691.983238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.983238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.805693 (E_RNA) where: Base-Base interactions energy: -1211.783 where: short stacking energy: -498.061 Base-Backbone interact. energy: -2.722 local terms energy: -491.300127 where: bonds (distance) C4'-P energy: -98.060 bonds (distance) P-C4' energy: -111.295 flat angles C4'-P-C4' energy: -99.524 flat angles P-C4'-P energy: -60.495 tors. eta vs tors. theta energy: -121.926 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -1570.786434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.786434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.494311 (E_RNA) where: Base-Base interactions energy: -1110.461 where: short stacking energy: -437.705 Base-Backbone interact. energy: -3.709 local terms energy: -469.324253 where: bonds (distance) C4'-P energy: -102.948 bonds (distance) P-C4' energy: -95.759 flat angles C4'-P-C4' energy: -109.140 flat angles P-C4'-P energy: -70.987 tors. eta vs tors. theta energy: -90.490 Dist. restrs. and SS energy: 12.708 (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: 1 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -1412.344575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.344575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.720226 (E_RNA) where: Base-Base interactions energy: -1005.199 where: short stacking energy: -437.477 Base-Backbone interact. energy: -3.210 local terms energy: -428.310995 where: bonds (distance) C4'-P energy: -93.778 bonds (distance) P-C4' energy: -90.690 flat angles C4'-P-C4' energy: -92.847 flat angles P-C4'-P energy: -46.769 tors. eta vs tors. theta energy: -104.227 Dist. restrs. and SS energy: 24.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -1369.585283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.675572 (E_RNA) where: Base-Base interactions energy: -1000.127 where: short stacking energy: -452.371 Base-Backbone interact. energy: -1.764 local terms energy: -389.784076 where: bonds (distance) C4'-P energy: -65.957 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -99.929 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -100.482 Dist. restrs. and SS energy: 22.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1291.501818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.501818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.312718 (E_RNA) where: Base-Base interactions energy: -925.603 where: short stacking energy: -389.963 Base-Backbone interact. energy: 2.610 local terms energy: -393.319762 where: bonds (distance) C4'-P energy: -99.129 bonds (distance) P-C4' energy: -88.551 flat angles C4'-P-C4' energy: -88.128 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -70.239 Dist. restrs. and SS energy: 24.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2026.479027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.479027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.290934 (E_RNA) where: Base-Base interactions energy: -1452.656 where: short stacking energy: -593.556 Base-Backbone interact. energy: -0.698 local terms energy: -589.936701 where: bonds (distance) C4'-P energy: -121.378 bonds (distance) P-C4' energy: -110.034 flat angles C4'-P-C4' energy: -129.912 flat angles P-C4'-P energy: -83.311 tors. eta vs tors. theta energy: -145.301 Dist. restrs. and SS energy: 16.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -1880.830208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.830208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.351143 (E_RNA) where: Base-Base interactions energy: -1353.413 where: short stacking energy: -571.795 Base-Backbone interact. energy: -1.284 local terms energy: -535.654610 where: bonds (distance) C4'-P energy: -104.630 bonds (distance) P-C4' energy: -107.538 flat angles C4'-P-C4' energy: -115.272 flat angles P-C4'-P energy: -71.772 tors. eta vs tors. theta energy: -136.443 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -1797.752336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.752336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.575852 (E_RNA) where: Base-Base interactions energy: -1265.295 where: short stacking energy: -513.209 Base-Backbone interact. energy: -2.238 local terms energy: -540.043347 where: bonds (distance) C4'-P energy: -95.778 bonds (distance) P-C4' energy: -107.717 flat angles C4'-P-C4' energy: -111.431 flat angles P-C4'-P energy: -84.483 tors. eta vs tors. theta energy: -140.634 Dist. restrs. and SS energy: 9.824 (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: 8 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -1668.289822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.289822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.754213 (E_RNA) where: Base-Base interactions energy: -1192.172 where: short stacking energy: -490.899 Base-Backbone interact. energy: -3.362 local terms energy: -488.220959 where: bonds (distance) C4'-P energy: -109.441 bonds (distance) P-C4' energy: -105.273 flat angles C4'-P-C4' energy: -107.617 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -117.523 Dist. restrs. and SS energy: 15.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -1532.717865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.717865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.972269 (E_RNA) where: Base-Base interactions energy: -1089.519 where: short stacking energy: -448.439 Base-Backbone interact. energy: -2.791 local terms energy: -450.662553 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -97.944 flat angles C4'-P-C4' energy: -105.844 flat angles P-C4'-P energy: -64.141 tors. eta vs tors. theta energy: -95.977 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -1455.980474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.980474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.035303 (E_RNA) where: Base-Base interactions energy: -1035.681 where: short stacking energy: -428.255 Base-Backbone interact. energy: 1.568 local terms energy: -448.922717 where: bonds (distance) C4'-P energy: -88.244 bonds (distance) P-C4' energy: -105.741 flat angles C4'-P-C4' energy: -93.500 flat angles P-C4'-P energy: -69.016 tors. eta vs tors. theta energy: -92.422 Dist. restrs. and SS energy: 27.055 (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: 177 Temperature: 1.285714 Total energy: -1376.570558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.570558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.849297 (E_RNA) where: Base-Base interactions energy: -974.547 where: short stacking energy: -411.549 Base-Backbone interact. energy: -2.009 local terms energy: -417.293157 where: bonds (distance) C4'-P energy: -99.050 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -98.707 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -103.359 Dist. restrs. and SS energy: 17.279 (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: 177 Temperature: 1.350000 Total energy: -1375.088637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.088637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.243066 (E_RNA) where: Base-Base interactions energy: -983.831 where: short stacking energy: -412.667 Base-Backbone interact. energy: 2.058 local terms energy: -408.470223 where: bonds (distance) C4'-P energy: -89.742 bonds (distance) P-C4' energy: -84.918 flat angles C4'-P-C4' energy: -107.902 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -96.416 Dist. restrs. and SS energy: 15.154 (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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2031.970811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.970811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.451271 (E_RNA) where: Base-Base interactions energy: -1466.947 where: short stacking energy: -588.871 Base-Backbone interact. energy: 1.178 local terms energy: -582.682617 where: bonds (distance) C4'-P energy: -120.639 bonds (distance) P-C4' energy: -105.900 flat angles C4'-P-C4' energy: -133.625 flat angles P-C4'-P energy: -78.830 tors. eta vs tors. theta energy: -143.689 Dist. restrs. and SS energy: 16.480 (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: 6 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -1912.030338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.030338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.858742 (E_RNA) where: Base-Base interactions energy: -1376.739 where: short stacking energy: -590.693 Base-Backbone interact. energy: -0.458 local terms energy: -543.661702 where: bonds (distance) C4'-P energy: -100.570 bonds (distance) P-C4' energy: -110.662 flat angles C4'-P-C4' energy: -114.721 flat angles P-C4'-P energy: -72.182 tors. eta vs tors. theta energy: -145.527 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -1797.052429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.052429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.705404 (E_RNA) where: Base-Base interactions energy: -1283.298 where: short stacking energy: -528.748 Base-Backbone interact. energy: -3.169 local terms energy: -523.238384 where: bonds (distance) C4'-P energy: -104.395 bonds (distance) P-C4' energy: -102.561 flat angles C4'-P-C4' energy: -110.314 flat angles P-C4'-P energy: -70.957 tors. eta vs tors. theta energy: -135.010 Dist. restrs. and SS energy: 12.653 (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: 178 Temperature: 1.092857 Total energy: -1685.002404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.002404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.768496 (E_RNA) where: Base-Base interactions energy: -1206.206 where: short stacking energy: -496.102 Base-Backbone interact. energy: -3.112 local terms energy: -492.451391 where: bonds (distance) C4'-P energy: -85.673 bonds (distance) P-C4' energy: -92.667 flat angles C4'-P-C4' energy: -118.134 flat angles P-C4'-P energy: -67.154 tors. eta vs tors. theta energy: -128.823 Dist. restrs. and SS energy: 16.766 (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: 178 Temperature: 1.157143 Total energy: -1563.420134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.420134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.738627 (E_RNA) where: Base-Base interactions energy: -1094.377 where: short stacking energy: -459.397 Base-Backbone interact. energy: -5.891 local terms energy: -474.470209 where: bonds (distance) C4'-P energy: -89.688 bonds (distance) P-C4' energy: -89.463 flat angles C4'-P-C4' energy: -106.769 flat angles P-C4'-P energy: -80.431 tors. eta vs tors. theta energy: -108.119 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -1471.826094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.826094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.032585 (E_RNA) where: Base-Base interactions energy: -1044.986 where: short stacking energy: -441.049 Base-Backbone interact. energy: 5.408 local terms energy: -460.454865 where: bonds (distance) C4'-P energy: -108.372 bonds (distance) P-C4' energy: -91.584 flat angles C4'-P-C4' energy: -97.595 flat angles P-C4'-P energy: -75.786 tors. eta vs tors. theta energy: -87.118 Dist. restrs. and SS energy: 28.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -1410.679195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.679195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.669065 (E_RNA) where: Base-Base interactions energy: -1004.220 where: short stacking energy: -439.256 Base-Backbone interact. energy: 3.639 local terms energy: -431.088294 where: bonds (distance) C4'-P energy: -96.802 bonds (distance) P-C4' energy: -91.497 flat angles C4'-P-C4' energy: -106.349 flat angles P-C4'-P energy: -51.163 tors. eta vs tors. theta energy: -85.276 Dist. restrs. and SS energy: 20.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1328.300744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.300744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.923026 (E_RNA) where: Base-Base interactions energy: -934.754 where: short stacking energy: -414.698 Base-Backbone interact. energy: 3.001 local terms energy: -418.170360 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -79.169 flat angles C4'-P-C4' energy: -92.243 flat angles P-C4'-P energy: -74.618 tors. eta vs tors. theta energy: -97.641 Dist. restrs. and SS energy: 21.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2023.689694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.689694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.366093 (E_RNA) where: Base-Base interactions energy: -1450.550 where: short stacking energy: -603.692 Base-Backbone interact. energy: 0.951 local terms energy: -588.767688 where: bonds (distance) C4'-P energy: -118.546 bonds (distance) P-C4' energy: -111.803 flat angles C4'-P-C4' energy: -120.984 flat angles P-C4'-P energy: -85.836 tors. eta vs tors. theta energy: -151.598 Dist. restrs. and SS energy: 14.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -1874.580992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.580992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.480707 (E_RNA) where: Base-Base interactions energy: -1325.856 where: short stacking energy: -560.977 Base-Backbone interact. energy: -1.963 local terms energy: -555.661271 where: bonds (distance) C4'-P energy: -112.496 bonds (distance) P-C4' energy: -115.620 flat angles C4'-P-C4' energy: -116.501 flat angles P-C4'-P energy: -80.211 tors. eta vs tors. theta energy: -130.834 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -1816.474269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.474269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.209153 (E_RNA) where: Base-Base interactions energy: -1295.366 where: short stacking energy: -578.967 Base-Backbone interact. energy: -2.131 local terms energy: -528.711740 where: bonds (distance) C4'-P energy: -90.593 bonds (distance) P-C4' energy: -117.104 flat angles C4'-P-C4' energy: -109.594 flat angles P-C4'-P energy: -71.864 tors. eta vs tors. theta energy: -139.558 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -1675.874574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.874574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.552145 (E_RNA) where: Base-Base interactions energy: -1187.710 where: short stacking energy: -484.170 Base-Backbone interact. energy: -3.378 local terms energy: -498.464581 where: bonds (distance) C4'-P energy: -103.572 bonds (distance) P-C4' energy: -106.533 flat angles C4'-P-C4' energy: -105.672 flat angles P-C4'-P energy: -59.216 tors. eta vs tors. theta energy: -123.471 Dist. restrs. and SS energy: 13.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -1567.691589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.691589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.308121 (E_RNA) where: Base-Base interactions energy: -1122.793 where: short stacking energy: -470.086 Base-Backbone interact. energy: -3.674 local terms energy: -450.841186 where: bonds (distance) C4'-P energy: -97.309 bonds (distance) P-C4' energy: -95.851 flat angles C4'-P-C4' energy: -91.314 flat angles P-C4'-P energy: -54.826 tors. eta vs tors. theta energy: -111.542 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -1504.189927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.189927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.374348 (E_RNA) where: Base-Base interactions energy: -1087.827 where: short stacking energy: -448.064 Base-Backbone interact. energy: 1.654 local terms energy: -442.201576 where: bonds (distance) C4'-P energy: -99.111 bonds (distance) P-C4' energy: -79.474 flat angles C4'-P-C4' energy: -111.615 flat angles P-C4'-P energy: -65.181 tors. eta vs tors. theta energy: -86.821 Dist. restrs. and SS energy: 24.184 (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: 3 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -1369.848489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.848489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.650110 (E_RNA) where: Base-Base interactions energy: -967.161 where: short stacking energy: -420.392 Base-Backbone interact. energy: -0.160 local terms energy: -419.329025 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -100.932 flat angles C4'-P-C4' energy: -102.305 flat angles P-C4'-P energy: -56.818 tors. eta vs tors. theta energy: -97.319 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1269.065758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.065758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.880703 (E_RNA) where: Base-Base interactions energy: -892.492 where: short stacking energy: -396.216 Base-Backbone interact. energy: -3.481 local terms energy: -400.907723 where: bonds (distance) C4'-P energy: -80.444 bonds (distance) P-C4' energy: -90.181 flat angles C4'-P-C4' energy: -95.380 flat angles P-C4'-P energy: -51.470 tors. eta vs tors. theta energy: -83.432 Dist. restrs. and SS energy: 27.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1999.282007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.282007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.169952 (E_RNA) where: Base-Base interactions energy: -1418.652 where: short stacking energy: -578.743 Base-Backbone interact. energy: -3.428 local terms energy: -591.089872 where: bonds (distance) C4'-P energy: -107.568 bonds (distance) P-C4' energy: -117.830 flat angles C4'-P-C4' energy: -124.177 flat angles P-C4'-P energy: -93.044 tors. eta vs tors. theta energy: -148.471 Dist. restrs. and SS energy: 13.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -1886.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.804389 (E_RNA) where: Base-Base interactions energy: -1328.520 where: short stacking energy: -586.937 Base-Backbone interact. energy: -1.187 local terms energy: -566.097451 where: bonds (distance) C4'-P energy: -111.651 bonds (distance) P-C4' energy: -103.277 flat angles C4'-P-C4' energy: -121.049 flat angles P-C4'-P energy: -80.356 tors. eta vs tors. theta energy: -149.764 Dist. restrs. and SS energy: 9.764 (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: 4 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -1812.813151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.813151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.411359 (E_RNA) where: Base-Base interactions energy: -1298.488 where: short stacking energy: -561.270 Base-Backbone interact. energy: -0.756 local terms energy: -521.167224 where: bonds (distance) C4'-P energy: -93.557 bonds (distance) P-C4' energy: -102.740 flat angles C4'-P-C4' energy: -110.821 flat angles P-C4'-P energy: -75.598 tors. eta vs tors. theta energy: -138.450 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -1662.054990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.054990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.524642 (E_RNA) where: Base-Base interactions energy: -1176.507 where: short stacking energy: -504.594 Base-Backbone interact. energy: -1.910 local terms energy: -506.107200 where: bonds (distance) C4'-P energy: -109.338 bonds (distance) P-C4' energy: -93.821 flat angles C4'-P-C4' energy: -114.653 flat angles P-C4'-P energy: -62.694 tors. eta vs tors. theta energy: -125.601 Dist. restrs. and SS energy: 22.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -1539.293904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.293904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.468446 (E_RNA) where: Base-Base interactions energy: -1106.374 where: short stacking energy: -467.687 Base-Backbone interact. energy: -2.017 local terms energy: -451.076630 where: bonds (distance) C4'-P energy: -82.215 bonds (distance) P-C4' energy: -95.522 flat angles C4'-P-C4' energy: -106.055 flat angles P-C4'-P energy: -67.825 tors. eta vs tors. theta energy: -99.460 Dist. restrs. and SS energy: 20.175 (S_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: 180 Temperature: 1.221429 Total energy: -1443.931709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.931709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.538575 (E_RNA) where: Base-Base interactions energy: -1025.805 where: short stacking energy: -415.661 Base-Backbone interact. energy: -2.373 local terms energy: -446.360752 where: bonds (distance) C4'-P energy: -106.045 bonds (distance) P-C4' energy: -86.203 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -68.432 tors. eta vs tors. theta energy: -88.553 Dist. restrs. and SS energy: 30.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -1340.328285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.328285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.356085 (E_RNA) where: Base-Base interactions energy: -946.961 where: short stacking energy: -409.198 Base-Backbone interact. energy: 0.127 local terms energy: -413.521882 where: bonds (distance) C4'-P energy: -86.559 bonds (distance) P-C4' energy: -91.552 flat angles C4'-P-C4' energy: -95.888 flat angles P-C4'-P energy: -55.416 tors. eta vs tors. theta energy: -84.107 Dist. restrs. and SS energy: 20.028 (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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1268.052687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.052687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.395596 (E_RNA) where: Base-Base interactions energy: -894.064 where: short stacking energy: -371.161 Base-Backbone interact. energy: 0.005 local terms energy: -391.336424 where: bonds (distance) C4'-P energy: -86.266 bonds (distance) P-C4' energy: -80.089 flat angles C4'-P-C4' energy: -77.876 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: 17.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2002.810603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.810603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.933430 (E_RNA) where: Base-Base interactions energy: -1429.397 where: short stacking energy: -596.874 Base-Backbone interact. energy: -0.812 local terms energy: -590.724048 where: bonds (distance) C4'-P energy: -118.143 bonds (distance) P-C4' energy: -120.425 flat angles C4'-P-C4' energy: -123.193 flat angles P-C4'-P energy: -91.454 tors. eta vs tors. theta energy: -137.509 Dist. restrs. and SS energy: 18.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -1910.610881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.610881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.883364 (E_RNA) where: Base-Base interactions energy: -1370.949 where: short stacking energy: -589.540 Base-Backbone interact. energy: -1.803 local terms energy: -549.131118 where: bonds (distance) C4'-P energy: -110.747 bonds (distance) P-C4' energy: -112.247 flat angles C4'-P-C4' energy: -115.386 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -147.648 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: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -1791.490666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.490666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.756019 (E_RNA) where: Base-Base interactions energy: -1279.275 where: short stacking energy: -534.546 Base-Backbone interact. energy: -2.839 local terms energy: -516.641388 where: bonds (distance) C4'-P energy: -101.322 bonds (distance) P-C4' energy: -104.490 flat angles C4'-P-C4' energy: -104.679 flat angles P-C4'-P energy: -74.097 tors. eta vs tors. theta energy: -132.053 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: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -1667.351981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.351981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.087087 (E_RNA) where: Base-Base interactions energy: -1168.287 where: short stacking energy: -496.220 Base-Backbone interact. energy: -0.879 local terms energy: -511.921825 where: bonds (distance) C4'-P energy: -109.025 bonds (distance) P-C4' energy: -90.044 flat angles C4'-P-C4' energy: -116.090 flat angles P-C4'-P energy: -76.745 tors. eta vs tors. theta energy: -120.018 Dist. restrs. and SS energy: 13.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -1563.246468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.246468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.105812 (E_RNA) where: Base-Base interactions energy: -1109.087 where: short stacking energy: -436.803 Base-Backbone interact. energy: -1.563 local terms energy: -468.455949 where: bonds (distance) C4'-P energy: -101.194 bonds (distance) P-C4' energy: -98.510 flat angles C4'-P-C4' energy: -104.697 flat angles P-C4'-P energy: -60.176 tors. eta vs tors. theta energy: -103.878 Dist. restrs. and SS energy: 15.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -1437.357423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.357423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.726734 (E_RNA) where: Base-Base interactions energy: -1016.008 where: short stacking energy: -438.746 Base-Backbone interact. energy: -2.231 local terms energy: -445.487244 where: bonds (distance) C4'-P energy: -93.700 bonds (distance) P-C4' energy: -90.925 flat angles C4'-P-C4' energy: -106.009 flat angles P-C4'-P energy: -61.354 tors. eta vs tors. theta energy: -93.499 Dist. restrs. and SS energy: 26.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -1315.835151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.835151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.278523 (E_RNA) where: Base-Base interactions energy: -946.740 where: short stacking energy: -398.735 Base-Backbone interact. energy: -1.939 local terms energy: -392.599784 where: bonds (distance) C4'-P energy: -73.682 bonds (distance) P-C4' energy: -82.182 flat angles C4'-P-C4' energy: -96.869 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -85.058 Dist. restrs. and SS energy: 25.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1263.785768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.785768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.831877 (E_RNA) where: Base-Base interactions energy: -861.404 where: short stacking energy: -362.498 Base-Backbone interact. energy: -2.519 local terms energy: -423.909078 where: bonds (distance) C4'-P energy: -83.064 bonds (distance) P-C4' energy: -98.491 flat angles C4'-P-C4' energy: -89.797 flat angles P-C4'-P energy: -60.465 tors. eta vs tors. theta energy: -92.093 Dist. restrs. and SS energy: 24.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1980.789979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.789979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.270280 (E_RNA) where: Base-Base interactions energy: -1446.218 where: short stacking energy: -575.244 Base-Backbone interact. energy: 0.120 local terms energy: -553.172430 where: bonds (distance) C4'-P energy: -110.138 bonds (distance) P-C4' energy: -107.603 flat angles C4'-P-C4' energy: -126.627 flat angles P-C4'-P energy: -59.647 tors. eta vs tors. theta energy: -149.157 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: 6 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -1890.611323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.611323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.865768 (E_RNA) where: Base-Base interactions energy: -1357.510 where: short stacking energy: -577.532 Base-Backbone interact. energy: -2.555 local terms energy: -540.800036 where: bonds (distance) C4'-P energy: -108.637 bonds (distance) P-C4' energy: -101.701 flat angles C4'-P-C4' energy: -104.384 flat angles P-C4'-P energy: -85.673 tors. eta vs tors. theta energy: -140.406 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -1780.569440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.569440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.603541 (E_RNA) where: Base-Base interactions energy: -1246.657 where: short stacking energy: -519.636 Base-Backbone interact. energy: -3.288 local terms energy: -538.657828 where: bonds (distance) C4'-P energy: -96.830 bonds (distance) P-C4' energy: -117.257 flat angles C4'-P-C4' energy: -125.314 flat angles P-C4'-P energy: -69.499 tors. eta vs tors. theta energy: -129.758 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -1689.719632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.719632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.531951 (E_RNA) where: Base-Base interactions energy: -1220.955 where: short stacking energy: -517.789 Base-Backbone interact. energy: -3.220 local terms energy: -477.356674 where: bonds (distance) C4'-P energy: -99.049 bonds (distance) P-C4' energy: -81.036 flat angles C4'-P-C4' energy: -104.139 flat angles P-C4'-P energy: -59.000 tors. eta vs tors. theta energy: -134.132 Dist. restrs. and SS energy: 11.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -1630.225093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.225093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.164302 (E_RNA) where: Base-Base interactions energy: -1174.022 where: short stacking energy: -496.067 Base-Backbone interact. energy: -1.736 local terms energy: -465.406372 where: bonds (distance) C4'-P energy: -94.949 bonds (distance) P-C4' energy: -81.306 flat angles C4'-P-C4' energy: -112.065 flat angles P-C4'-P energy: -62.416 tors. eta vs tors. theta energy: -114.670 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -1451.512311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.512311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.219871 (E_RNA) where: Base-Base interactions energy: -1035.939 where: short stacking energy: -439.498 Base-Backbone interact. energy: -2.498 local terms energy: -436.782349 where: bonds (distance) C4'-P energy: -91.538 bonds (distance) P-C4' energy: -82.485 flat angles C4'-P-C4' energy: -105.757 flat angles P-C4'-P energy: -65.022 tors. eta vs tors. theta energy: -91.981 Dist. restrs. and SS energy: 23.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -1355.250919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.250919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.391987 (E_RNA) where: Base-Base interactions energy: -966.938 where: short stacking energy: -419.678 Base-Backbone interact. energy: 0.999 local terms energy: -407.452903 where: bonds (distance) C4'-P energy: -89.580 bonds (distance) P-C4' energy: -84.769 flat angles C4'-P-C4' energy: -95.468 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -86.636 Dist. restrs. and SS energy: 18.141 (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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1247.279500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.279500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.017594 (E_RNA) where: Base-Base interactions energy: -891.065 where: short stacking energy: -367.884 Base-Backbone interact. energy: -0.023 local terms energy: -380.930181 where: bonds (distance) C4'-P energy: -88.579 bonds (distance) P-C4' energy: -86.400 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -79.768 Dist. restrs. and SS energy: 24.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1964.908356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.908356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.918427 (E_RNA) where: Base-Base interactions energy: -1422.013 where: short stacking energy: -586.822 Base-Backbone interact. energy: 1.247 local terms energy: -560.151944 where: bonds (distance) C4'-P energy: -107.830 bonds (distance) P-C4' energy: -110.730 flat angles C4'-P-C4' energy: -122.854 flat angles P-C4'-P energy: -75.622 tors. eta vs tors. theta energy: -143.115 Dist. restrs. and SS energy: 16.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -1905.592745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.592745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.003609 (E_RNA) where: Base-Base interactions energy: -1356.965 where: short stacking energy: -574.851 Base-Backbone interact. energy: -2.474 local terms energy: -556.565238 where: bonds (distance) C4'-P energy: -109.277 bonds (distance) P-C4' energy: -98.043 flat angles C4'-P-C4' energy: -114.397 flat angles P-C4'-P energy: -87.517 tors. eta vs tors. theta energy: -147.332 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -1821.126190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.126190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.595281 (E_RNA) where: Base-Base interactions energy: -1291.674 where: short stacking energy: -543.382 Base-Backbone interact. energy: 0.062 local terms energy: -540.983708 where: bonds (distance) C4'-P energy: -107.388 bonds (distance) P-C4' energy: -106.236 flat angles C4'-P-C4' energy: -120.335 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -141.918 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -1678.776894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.776894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.463047 (E_RNA) where: Base-Base interactions energy: -1207.055 where: short stacking energy: -509.010 Base-Backbone interact. energy: -2.949 local terms energy: -481.458898 where: bonds (distance) C4'-P energy: -80.414 bonds (distance) P-C4' energy: -96.616 flat angles C4'-P-C4' energy: -114.348 flat angles P-C4'-P energy: -64.614 tors. eta vs tors. theta energy: -125.467 Dist. restrs. and SS energy: 12.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -1642.357799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.357799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.487132 (E_RNA) where: Base-Base interactions energy: -1172.623 where: short stacking energy: -492.380 Base-Backbone interact. energy: -0.949 local terms energy: -480.915229 where: bonds (distance) C4'-P energy: -83.510 bonds (distance) P-C4' energy: -103.061 flat angles C4'-P-C4' energy: -113.263 flat angles P-C4'-P energy: -65.727 tors. eta vs tors. theta energy: -115.353 Dist. restrs. and SS energy: 12.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -1490.767034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.767034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.434323 (E_RNA) where: Base-Base interactions energy: -1018.067 where: short stacking energy: -430.382 Base-Backbone interact. energy: -3.323 local terms energy: -495.044416 where: bonds (distance) C4'-P energy: -101.720 bonds (distance) P-C4' energy: -105.369 flat angles C4'-P-C4' energy: -117.434 flat angles P-C4'-P energy: -64.272 tors. eta vs tors. theta energy: -106.250 Dist. restrs. and SS energy: 25.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -1319.077382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.077382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.551965 (E_RNA) where: Base-Base interactions energy: -928.666 where: short stacking energy: -395.366 Base-Backbone interact. energy: 2.741 local terms energy: -417.626884 where: bonds (distance) C4'-P energy: -85.192 bonds (distance) P-C4' energy: -82.270 flat angles C4'-P-C4' energy: -104.061 flat angles P-C4'-P energy: -55.962 tors. eta vs tors. theta energy: -90.141 Dist. restrs. and SS energy: 24.475 (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: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1226.980484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.980484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.350281 (E_RNA) where: Base-Base interactions energy: -905.395 where: short stacking energy: -390.245 Base-Backbone interact. energy: -1.533 local terms energy: -349.422460 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -71.957 flat angles C4'-P-C4' energy: -100.550 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 29.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1998.789663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.789663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.614781 (E_RNA) where: Base-Base interactions energy: -1454.584 where: short stacking energy: -597.726 Base-Backbone interact. energy: -2.447 local terms energy: -560.583327 where: bonds (distance) C4'-P energy: -113.051 bonds (distance) P-C4' energy: -108.174 flat angles C4'-P-C4' energy: -120.511 flat angles P-C4'-P energy: -75.068 tors. eta vs tors. theta energy: -143.780 Dist. restrs. and SS energy: 18.825 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -1886.299687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.299687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.407126 (E_RNA) where: Base-Base interactions energy: -1349.331 where: short stacking energy: -567.044 Base-Backbone interact. energy: -4.493 local terms energy: -543.583766 where: bonds (distance) C4'-P energy: -103.452 bonds (distance) P-C4' energy: -108.020 flat angles C4'-P-C4' energy: -118.752 flat angles P-C4'-P energy: -66.052 tors. eta vs tors. theta energy: -147.307 Dist. restrs. and SS energy: 11.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -1788.505034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.505034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.287061 (E_RNA) where: Base-Base interactions energy: -1281.670 where: short stacking energy: -561.044 Base-Backbone interact. energy: 0.418 local terms energy: -521.034556 where: bonds (distance) C4'-P energy: -100.613 bonds (distance) P-C4' energy: -98.208 flat angles C4'-P-C4' energy: -122.282 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -136.572 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -1710.396093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.396093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.755657 (E_RNA) where: Base-Base interactions energy: -1236.749 where: short stacking energy: -534.662 Base-Backbone interact. energy: 3.475 local terms energy: -489.481644 where: bonds (distance) C4'-P energy: -82.946 bonds (distance) P-C4' energy: -106.070 flat angles C4'-P-C4' energy: -105.094 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -134.636 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: 184 Temperature: 1.157143 Total energy: -1596.453908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.453908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.867639 (E_RNA) where: Base-Base interactions energy: -1133.496 where: short stacking energy: -490.086 Base-Backbone interact. energy: 2.306 local terms energy: -484.677084 where: bonds (distance) C4'-P energy: -101.111 bonds (distance) P-C4' energy: -94.665 flat angles C4'-P-C4' energy: -94.588 flat angles P-C4'-P energy: -65.714 tors. eta vs tors. theta energy: -128.600 Dist. restrs. and SS energy: 19.414 (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: 1 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -1455.303939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.303939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.661369 (E_RNA) where: Base-Base interactions energy: -1041.660 where: short stacking energy: -450.109 Base-Backbone interact. energy: -2.637 local terms energy: -444.364559 where: bonds (distance) C4'-P energy: -101.150 bonds (distance) P-C4' energy: -79.940 flat angles C4'-P-C4' energy: -98.893 flat angles P-C4'-P energy: -54.398 tors. eta vs tors. theta energy: -109.983 Dist. restrs. and SS energy: 33.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -1316.651848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.651848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.404809 (E_RNA) where: Base-Base interactions energy: -952.718 where: short stacking energy: -380.507 Base-Backbone interact. energy: 3.647 local terms energy: -379.333763 where: bonds (distance) C4'-P energy: -104.204 bonds (distance) P-C4' energy: -74.014 flat angles C4'-P-C4' energy: -79.954 flat angles P-C4'-P energy: -56.558 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1256.837029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.837029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.506679 (E_RNA) where: Base-Base interactions energy: -893.834 where: short stacking energy: -391.777 Base-Backbone interact. energy: -1.357 local terms energy: -385.314975 where: bonds (distance) C4'-P energy: -71.464 bonds (distance) P-C4' energy: -96.504 flat angles C4'-P-C4' energy: -95.984 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: 23.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2000.644293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.644293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.751438 (E_RNA) where: Base-Base interactions energy: -1423.514 where: short stacking energy: -588.324 Base-Backbone interact. energy: -0.121 local terms energy: -591.116399 where: bonds (distance) C4'-P energy: -111.081 bonds (distance) P-C4' energy: -122.801 flat angles C4'-P-C4' energy: -124.881 flat angles P-C4'-P energy: -84.642 tors. eta vs tors. theta energy: -147.712 Dist. restrs. and SS energy: 14.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -1908.064906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.064906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.864679 (E_RNA) where: Base-Base interactions energy: -1351.841 where: short stacking energy: -593.714 Base-Backbone interact. energy: -2.258 local terms energy: -563.765917 where: bonds (distance) C4'-P energy: -111.857 bonds (distance) P-C4' energy: -106.426 flat angles C4'-P-C4' energy: -122.051 flat angles P-C4'-P energy: -72.615 tors. eta vs tors. theta energy: -150.817 Dist. restrs. and SS energy: 9.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -1757.080244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.080244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.175122 (E_RNA) where: Base-Base interactions energy: -1255.048 where: short stacking energy: -530.042 Base-Backbone interact. energy: -0.649 local terms energy: -516.477487 where: bonds (distance) C4'-P energy: -89.776 bonds (distance) P-C4' energy: -110.105 flat angles C4'-P-C4' energy: -120.857 flat angles P-C4'-P energy: -71.469 tors. eta vs tors. theta energy: -124.270 Dist. restrs. and SS energy: 15.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -1665.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.859489 (E_RNA) where: Base-Base interactions energy: -1175.780 where: short stacking energy: -497.945 Base-Backbone interact. energy: -3.056 local terms energy: -502.023467 where: bonds (distance) C4'-P energy: -114.194 bonds (distance) P-C4' energy: -89.682 flat angles C4'-P-C4' energy: -101.189 flat angles P-C4'-P energy: -81.905 tors. eta vs tors. theta energy: -115.053 Dist. restrs. and SS energy: 15.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -1643.826028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.826028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.486760 (E_RNA) where: Base-Base interactions energy: -1179.229 where: short stacking energy: -512.497 Base-Backbone interact. energy: 0.314 local terms energy: -482.571211 where: bonds (distance) C4'-P energy: -92.714 bonds (distance) P-C4' energy: -91.677 flat angles C4'-P-C4' energy: -100.770 flat angles P-C4'-P energy: -67.128 tors. eta vs tors. theta energy: -130.283 Dist. restrs. and SS energy: 17.661 (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: 1 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -1443.820784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.820784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.319644 (E_RNA) where: Base-Base interactions energy: -1043.481 where: short stacking energy: -433.041 Base-Backbone interact. energy: 0.792 local terms energy: -425.631487 where: bonds (distance) C4'-P energy: -87.324 bonds (distance) P-C4' energy: -88.654 flat angles C4'-P-C4' energy: -101.874 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -96.555 Dist. restrs. and SS energy: 24.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -1319.403676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.403676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.731437 (E_RNA) where: Base-Base interactions energy: -927.500 where: short stacking energy: -385.939 Base-Backbone interact. energy: 2.850 local terms energy: -414.080724 where: bonds (distance) C4'-P energy: -88.351 bonds (distance) P-C4' energy: -112.047 flat angles C4'-P-C4' energy: -85.875 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: 19.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1213.725125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.725125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.331127 (E_RNA) where: Base-Base interactions energy: -867.605 where: short stacking energy: -369.914 Base-Backbone interact. energy: -1.194 local terms energy: -366.531644 where: bonds (distance) C4'-P energy: -82.279 bonds (distance) P-C4' energy: -92.898 flat angles C4'-P-C4' energy: -73.746 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -84.470 Dist. restrs. and SS energy: 21.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2016.767890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.767890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.133095 (E_RNA) where: Base-Base interactions energy: -1437.938 where: short stacking energy: -594.889 Base-Backbone interact. energy: -1.825 local terms energy: -589.369510 where: bonds (distance) C4'-P energy: -109.578 bonds (distance) P-C4' energy: -118.338 flat angles C4'-P-C4' energy: -124.261 flat angles P-C4'-P energy: -84.144 tors. eta vs tors. theta energy: -153.048 Dist. restrs. and SS energy: 12.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -1907.069485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.069485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.156511 (E_RNA) where: Base-Base interactions energy: -1344.600 where: short stacking energy: -578.298 Base-Backbone interact. energy: -2.621 local terms energy: -567.935108 where: bonds (distance) C4'-P energy: -114.439 bonds (distance) P-C4' energy: -102.932 flat angles C4'-P-C4' energy: -123.372 flat angles P-C4'-P energy: -79.830 tors. eta vs tors. theta energy: -147.361 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -1769.516727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.516727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.152140 (E_RNA) where: Base-Base interactions energy: -1287.211 where: short stacking energy: -538.356 Base-Backbone interact. energy: -2.622 local terms energy: -491.319255 where: bonds (distance) C4'-P energy: -97.430 bonds (distance) P-C4' energy: -100.317 flat angles C4'-P-C4' energy: -106.276 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -125.750 Dist. restrs. and SS energy: 11.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -1670.125535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.125535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.762414 (E_RNA) where: Base-Base interactions energy: -1193.689 where: short stacking energy: -502.985 Base-Backbone interact. energy: -2.272 local terms energy: -487.801368 where: bonds (distance) C4'-P energy: -87.749 bonds (distance) P-C4' energy: -105.134 flat angles C4'-P-C4' energy: -112.244 flat angles P-C4'-P energy: -74.815 tors. eta vs tors. theta energy: -107.859 Dist. restrs. and SS energy: 13.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -1615.365244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.365244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.124985 (E_RNA) where: Base-Base interactions energy: -1153.060 where: short stacking energy: -458.211 Base-Backbone interact. energy: -2.293 local terms energy: -479.772133 where: bonds (distance) C4'-P energy: -112.985 bonds (distance) P-C4' energy: -85.894 flat angles C4'-P-C4' energy: -101.293 flat angles P-C4'-P energy: -68.223 tors. eta vs tors. theta energy: -111.377 Dist. restrs. and SS energy: 19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -1415.802744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.802744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.741678 (E_RNA) where: Base-Base interactions energy: -1033.059 where: short stacking energy: -409.145 Base-Backbone interact. energy: -1.929 local terms energy: -411.753498 where: bonds (distance) C4'-P energy: -82.650 bonds (distance) P-C4' energy: -93.992 flat angles C4'-P-C4' energy: -95.220 flat angles P-C4'-P energy: -46.751 tors. eta vs tors. theta energy: -93.140 Dist. restrs. and SS energy: 30.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -1361.831660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.831660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.967210 (E_RNA) where: Base-Base interactions energy: -954.826 where: short stacking energy: -401.075 Base-Backbone interact. energy: 3.281 local terms energy: -424.422419 where: bonds (distance) C4'-P energy: -100.030 bonds (distance) P-C4' energy: -86.475 flat angles C4'-P-C4' energy: -99.199 flat angles P-C4'-P energy: -50.703 tors. eta vs tors. theta energy: -88.015 Dist. restrs. and SS energy: 14.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1197.222494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.222494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.543543 (E_RNA) where: Base-Base interactions energy: -871.485 where: short stacking energy: -369.158 Base-Backbone interact. energy: 4.788 local terms energy: -357.846133 where: bonds (distance) C4'-P energy: -72.077 bonds (distance) P-C4' energy: -97.710 flat angles C4'-P-C4' energy: -86.059 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 27.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1992.480058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.480058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.687302 (E_RNA) where: Base-Base interactions energy: -1415.579 where: short stacking energy: -596.216 Base-Backbone interact. energy: 0.027 local terms energy: -591.135315 where: bonds (distance) C4'-P energy: -113.631 bonds (distance) P-C4' energy: -118.327 flat angles C4'-P-C4' energy: -122.134 flat angles P-C4'-P energy: -82.423 tors. eta vs tors. theta energy: -154.621 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -1910.570085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.570085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.959659 (E_RNA) where: Base-Base interactions energy: -1370.226 where: short stacking energy: -578.805 Base-Backbone interact. energy: -2.665 local terms energy: -546.068754 where: bonds (distance) C4'-P energy: -109.629 bonds (distance) P-C4' energy: -111.276 flat angles C4'-P-C4' energy: -110.856 flat angles P-C4'-P energy: -67.320 tors. eta vs tors. theta energy: -146.988 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -1774.833988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.833988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.766036 (E_RNA) where: Base-Base interactions energy: -1256.148 where: short stacking energy: -539.522 Base-Backbone interact. energy: 0.582 local terms energy: -527.200527 where: bonds (distance) C4'-P energy: -106.076 bonds (distance) P-C4' energy: -108.596 flat angles C4'-P-C4' energy: -107.606 flat angles P-C4'-P energy: -77.595 tors. eta vs tors. theta energy: -127.328 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -1672.735714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.735714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.868620 (E_RNA) where: Base-Base interactions energy: -1192.113 where: short stacking energy: -520.893 Base-Backbone interact. energy: 1.318 local terms energy: -495.073712 where: bonds (distance) C4'-P energy: -95.637 bonds (distance) P-C4' energy: -96.944 flat angles C4'-P-C4' energy: -113.619 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -121.446 Dist. restrs. and SS energy: 13.133 (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: 8 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -1595.970507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.970507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.010277 (E_RNA) where: Base-Base interactions energy: -1152.364 where: short stacking energy: -473.920 Base-Backbone interact. energy: 3.823 local terms energy: -461.469004 where: bonds (distance) C4'-P energy: -65.726 bonds (distance) P-C4' energy: -100.838 flat angles C4'-P-C4' energy: -106.918 flat angles P-C4'-P energy: -68.835 tors. eta vs tors. theta energy: -119.151 Dist. restrs. and SS energy: 14.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -1422.838637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.838637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.498369 (E_RNA) where: Base-Base interactions energy: -995.988 where: short stacking energy: -411.952 Base-Backbone interact. energy: -2.758 local terms energy: -452.751942 where: bonds (distance) C4'-P energy: -89.443 bonds (distance) P-C4' energy: -92.911 flat angles C4'-P-C4' energy: -108.282 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -100.503 Dist. restrs. and SS energy: 28.660 (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: 3 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -1355.891032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.891032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.088114 (E_RNA) where: Base-Base interactions energy: -960.842 where: short stacking energy: -392.981 Base-Backbone interact. energy: -2.277 local terms energy: -410.969131 where: bonds (distance) C4'-P energy: -95.147 bonds (distance) P-C4' energy: -93.235 flat angles C4'-P-C4' energy: -83.239 flat angles P-C4'-P energy: -62.487 tors. eta vs tors. theta energy: -76.862 Dist. restrs. and SS energy: 18.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1197.145962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.145962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.735486 (E_RNA) where: Base-Base interactions energy: -837.664 where: short stacking energy: -339.062 Base-Backbone interact. energy: 1.947 local terms energy: -381.017986 where: bonds (distance) C4'-P energy: -75.193 bonds (distance) P-C4' energy: -88.360 flat angles C4'-P-C4' energy: -98.239 flat angles P-C4'-P energy: -58.842 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 19.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1963.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.374060 (E_RNA) where: Base-Base interactions energy: -1409.711 where: short stacking energy: -608.123 Base-Backbone interact. energy: 1.199 local terms energy: -571.861958 where: bonds (distance) C4'-P energy: -117.831 bonds (distance) P-C4' energy: -113.710 flat angles C4'-P-C4' energy: -124.484 flat angles P-C4'-P energy: -71.125 tors. eta vs tors. theta energy: -144.712 Dist. restrs. and SS energy: 16.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -1910.444415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.444415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.300616 (E_RNA) where: Base-Base interactions energy: -1373.561 where: short stacking energy: -568.614 Base-Backbone interact. energy: -3.356 local terms energy: -543.384147 where: bonds (distance) C4'-P energy: -104.047 bonds (distance) P-C4' energy: -102.835 flat angles C4'-P-C4' energy: -112.498 flat angles P-C4'-P energy: -76.671 tors. eta vs tors. theta energy: -147.334 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -1769.464518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.464518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.370479 (E_RNA) where: Base-Base interactions energy: -1284.579 where: short stacking energy: -521.413 Base-Backbone interact. energy: 0.405 local terms energy: -493.196850 where: bonds (distance) C4'-P energy: -98.089 bonds (distance) P-C4' energy: -110.288 flat angles C4'-P-C4' energy: -106.638 flat angles P-C4'-P energy: -61.037 tors. eta vs tors. theta energy: -117.145 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -1629.338864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.338864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.405692 (E_RNA) where: Base-Base interactions energy: -1153.541 where: short stacking energy: -464.057 Base-Backbone interact. energy: -2.295 local terms energy: -490.569654 where: bonds (distance) C4'-P energy: -91.391 bonds (distance) P-C4' energy: -100.179 flat angles C4'-P-C4' energy: -114.365 flat angles P-C4'-P energy: -72.210 tors. eta vs tors. theta energy: -112.424 Dist. restrs. and SS energy: 17.067 (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: 8 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -1635.542527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.542527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.988562 (E_RNA) where: Base-Base interactions energy: -1164.611 where: short stacking energy: -491.137 Base-Backbone interact. energy: -0.888 local terms energy: -484.489155 where: bonds (distance) C4'-P energy: -97.797 bonds (distance) P-C4' energy: -96.342 flat angles C4'-P-C4' energy: -112.649 flat angles P-C4'-P energy: -54.641 tors. eta vs tors. theta energy: -123.059 Dist. restrs. and SS energy: 14.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -1458.240484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.240484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.577164 (E_RNA) where: Base-Base interactions energy: -1040.602 where: short stacking energy: -440.498 Base-Backbone interact. energy: -1.130 local terms energy: -445.845052 where: bonds (distance) C4'-P energy: -84.868 bonds (distance) P-C4' energy: -95.581 flat angles C4'-P-C4' energy: -102.452 flat angles P-C4'-P energy: -61.360 tors. eta vs tors. theta energy: -101.584 Dist. restrs. and SS energy: 29.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -1357.102845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.102845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.550662 (E_RNA) where: Base-Base interactions energy: -962.182 where: short stacking energy: -418.906 Base-Backbone interact. energy: -0.594 local terms energy: -418.774485 where: bonds (distance) C4'-P energy: -106.266 bonds (distance) P-C4' energy: -76.899 flat angles C4'-P-C4' energy: -87.038 flat angles P-C4'-P energy: -54.638 tors. eta vs tors. theta energy: -93.933 Dist. restrs. and SS energy: 24.448 (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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1237.203430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.203430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.953459 (E_RNA) where: Base-Base interactions energy: -882.239 where: short stacking energy: -376.116 Base-Backbone interact. energy: 2.441 local terms energy: -383.154735 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -87.891 flat angles C4'-P-C4' energy: -102.426 flat angles P-C4'-P energy: -46.991 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 25.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1996.598291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.598291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.179651 (E_RNA) where: Base-Base interactions energy: -1449.143 where: short stacking energy: -610.322 Base-Backbone interact. energy: 2.741 local terms energy: -564.777958 where: bonds (distance) C4'-P energy: -108.050 bonds (distance) P-C4' energy: -111.597 flat angles C4'-P-C4' energy: -124.094 flat angles P-C4'-P energy: -71.212 tors. eta vs tors. theta energy: -149.826 Dist. restrs. and SS energy: 14.581 (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: 189 Temperature: 0.964286 Total energy: -1896.289103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.289103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.905291 (E_RNA) where: Base-Base interactions energy: -1344.917 where: short stacking energy: -579.859 Base-Backbone interact. energy: 0.811 local terms energy: -560.798734 where: bonds (distance) C4'-P energy: -123.739 bonds (distance) P-C4' energy: -104.507 flat angles C4'-P-C4' energy: -113.766 flat angles P-C4'-P energy: -70.856 tors. eta vs tors. theta energy: -147.931 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -1774.709823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.709823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.700394 (E_RNA) where: Base-Base interactions energy: -1284.238 where: short stacking energy: -555.582 Base-Backbone interact. energy: -0.452 local terms energy: -500.010312 where: bonds (distance) C4'-P energy: -83.256 bonds (distance) P-C4' energy: -105.248 flat angles C4'-P-C4' energy: -111.716 flat angles P-C4'-P energy: -67.459 tors. eta vs tors. theta energy: -132.330 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -1630.533782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.533782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.199260 (E_RNA) where: Base-Base interactions energy: -1176.924 where: short stacking energy: -486.063 Base-Backbone interact. energy: -2.876 local terms energy: -461.399879 where: bonds (distance) C4'-P energy: -100.712 bonds (distance) P-C4' energy: -96.575 flat angles C4'-P-C4' energy: -98.390 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -114.565 Dist. restrs. and SS energy: 10.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -1594.748169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.748169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.092812 (E_RNA) where: Base-Base interactions energy: -1145.744 where: short stacking energy: -473.256 Base-Backbone interact. energy: -0.213 local terms energy: -466.135807 where: bonds (distance) C4'-P energy: -96.058 bonds (distance) P-C4' energy: -111.061 flat angles C4'-P-C4' energy: -93.883 flat angles P-C4'-P energy: -59.901 tors. eta vs tors. theta energy: -105.233 Dist. restrs. and SS energy: 17.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -1474.642380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.642380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.937401 (E_RNA) where: Base-Base interactions energy: -1049.345 where: short stacking energy: -448.997 Base-Backbone interact. energy: 0.964 local terms energy: -455.556561 where: bonds (distance) C4'-P energy: -106.073 bonds (distance) P-C4' energy: -91.842 flat angles C4'-P-C4' energy: -102.404 flat angles P-C4'-P energy: -56.152 tors. eta vs tors. theta energy: -99.085 Dist. restrs. and SS energy: 29.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -1298.243816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.243816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.919444 (E_RNA) where: Base-Base interactions energy: -953.244 where: short stacking energy: -391.604 Base-Backbone interact. energy: 1.705 local terms energy: -370.380291 where: bonds (distance) C4'-P energy: -77.357 bonds (distance) P-C4' energy: -87.560 flat angles C4'-P-C4' energy: -81.652 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -76.728 Dist. restrs. and SS energy: 23.676 (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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1250.653616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.653616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.312166 (E_RNA) where: Base-Base interactions energy: -862.892 where: short stacking energy: -344.647 Base-Backbone interact. energy: -1.552 local terms energy: -413.868063 where: bonds (distance) C4'-P energy: -88.702 bonds (distance) P-C4' energy: -97.325 flat angles C4'-P-C4' energy: -93.018 flat angles P-C4'-P energy: -66.781 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: 27.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1987.564792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.564792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.511415 (E_RNA) where: Base-Base interactions energy: -1424.838 where: short stacking energy: -594.632 Base-Backbone interact. energy: -0.797 local terms energy: -577.877336 where: bonds (distance) C4'-P energy: -118.612 bonds (distance) P-C4' energy: -105.326 flat angles C4'-P-C4' energy: -128.701 flat angles P-C4'-P energy: -80.482 tors. eta vs tors. theta energy: -144.757 Dist. restrs. and SS energy: 15.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -1907.495199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.495199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.080774 (E_RNA) where: Base-Base interactions energy: -1369.754 where: short stacking energy: -577.640 Base-Backbone interact. energy: -2.150 local terms energy: -545.176563 where: bonds (distance) C4'-P energy: -109.538 bonds (distance) P-C4' energy: -96.827 flat angles C4'-P-C4' energy: -122.043 flat angles P-C4'-P energy: -77.626 tors. eta vs tors. theta energy: -139.142 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -1804.964611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.964611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.165587 (E_RNA) where: Base-Base interactions energy: -1282.165 where: short stacking energy: -553.238 Base-Backbone interact. energy: -3.835 local terms energy: -528.165686 where: bonds (distance) C4'-P energy: -92.126 bonds (distance) P-C4' energy: -109.293 flat angles C4'-P-C4' energy: -116.078 flat angles P-C4'-P energy: -73.013 tors. eta vs tors. theta energy: -137.655 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -1649.564911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.564911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.447918 (E_RNA) where: Base-Base interactions energy: -1185.347 where: short stacking energy: -514.103 Base-Backbone interact. energy: 0.059 local terms energy: -485.160430 where: bonds (distance) C4'-P energy: -101.877 bonds (distance) P-C4' energy: -106.682 flat angles C4'-P-C4' energy: -103.241 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -118.422 Dist. restrs. and SS energy: 20.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -1584.816948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.816948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.090139 (E_RNA) where: Base-Base interactions energy: -1130.468 where: short stacking energy: -477.299 Base-Backbone interact. energy: -0.571 local terms energy: -468.050640 where: bonds (distance) C4'-P energy: -93.291 bonds (distance) P-C4' energy: -105.587 flat angles C4'-P-C4' energy: -98.110 flat angles P-C4'-P energy: -65.427 tors. eta vs tors. theta energy: -105.635 Dist. restrs. and SS energy: 14.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -1448.595778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.595778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.141532 (E_RNA) where: Base-Base interactions energy: -1036.751 where: short stacking energy: -422.798 Base-Backbone interact. energy: -2.892 local terms energy: -434.498247 where: bonds (distance) C4'-P energy: -99.970 bonds (distance) P-C4' energy: -92.051 flat angles C4'-P-C4' energy: -107.185 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -82.206 Dist. restrs. and SS energy: 25.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -1303.166851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.166851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.187128 (E_RNA) where: Base-Base interactions energy: -907.192 where: short stacking energy: -358.500 Base-Backbone interact. energy: -3.249 local terms energy: -416.745949 where: bonds (distance) C4'-P energy: -96.012 bonds (distance) P-C4' energy: -85.402 flat angles C4'-P-C4' energy: -108.596 flat angles P-C4'-P energy: -69.477 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 24.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1243.590725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.590725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.037540 (E_RNA) where: Base-Base interactions energy: -874.072 where: short stacking energy: -368.507 Base-Backbone interact. energy: -2.509 local terms energy: -391.455922 where: bonds (distance) C4'-P energy: -76.564 bonds (distance) P-C4' energy: -94.600 flat angles C4'-P-C4' energy: -90.157 flat angles P-C4'-P energy: -52.860 tors. eta vs tors. theta energy: -77.275 Dist. restrs. and SS energy: 24.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1971.869192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.869192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.350822 (E_RNA) where: Base-Base interactions energy: -1428.488 where: short stacking energy: -599.465 Base-Backbone interact. energy: -0.287 local terms energy: -561.575625 where: bonds (distance) C4'-P energy: -106.747 bonds (distance) P-C4' energy: -109.676 flat angles C4'-P-C4' energy: -119.128 flat angles P-C4'-P energy: -79.693 tors. eta vs tors. theta energy: -146.331 Dist. restrs. and SS energy: 18.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -1897.775044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.775044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.986138 (E_RNA) where: Base-Base interactions energy: -1344.777 where: short stacking energy: -595.965 Base-Backbone interact. energy: -2.471 local terms energy: -559.738433 where: bonds (distance) C4'-P energy: -114.785 bonds (distance) P-C4' energy: -108.018 flat angles C4'-P-C4' energy: -114.607 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -143.224 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -1810.774296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.774296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.205577 (E_RNA) where: Base-Base interactions energy: -1285.566 where: short stacking energy: -536.721 Base-Backbone interact. energy: -0.848 local terms energy: -533.791467 where: bonds (distance) C4'-P energy: -123.751 bonds (distance) P-C4' energy: -99.577 flat angles C4'-P-C4' energy: -105.490 flat angles P-C4'-P energy: -70.882 tors. eta vs tors. theta energy: -134.092 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -1694.997578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.997578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.673469 (E_RNA) where: Base-Base interactions energy: -1211.232 where: short stacking energy: -530.255 Base-Backbone interact. energy: 1.160 local terms energy: -500.601453 where: bonds (distance) C4'-P energy: -105.471 bonds (distance) P-C4' energy: -82.660 flat angles C4'-P-C4' energy: -96.990 flat angles P-C4'-P energy: -83.748 tors. eta vs tors. theta energy: -131.732 Dist. restrs. and SS energy: 15.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -1559.266548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.266548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.449334 (E_RNA) where: Base-Base interactions energy: -1121.712 where: short stacking energy: -459.733 Base-Backbone interact. energy: -0.523 local terms energy: -450.214148 where: bonds (distance) C4'-P energy: -78.599 bonds (distance) P-C4' energy: -86.831 flat angles C4'-P-C4' energy: -101.851 flat angles P-C4'-P energy: -82.060 tors. eta vs tors. theta energy: -100.874 Dist. restrs. and SS energy: 13.183 (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: 1 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -1458.056383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.056383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.710313 (E_RNA) where: Base-Base interactions energy: -1040.897 where: short stacking energy: -415.409 Base-Backbone interact. energy: 2.207 local terms energy: -443.019674 where: bonds (distance) C4'-P energy: -107.846 bonds (distance) P-C4' energy: -85.807 flat angles C4'-P-C4' energy: -108.161 flat angles P-C4'-P energy: -54.620 tors. eta vs tors. theta energy: -86.585 Dist. restrs. and SS energy: 23.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -1331.597552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.597552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.608805 (E_RNA) where: Base-Base interactions energy: -954.654 where: short stacking energy: -385.894 Base-Backbone interact. energy: 2.629 local terms energy: -397.584511 where: bonds (distance) C4'-P energy: -80.008 bonds (distance) P-C4' energy: -82.621 flat angles C4'-P-C4' energy: -101.211 flat angles P-C4'-P energy: -57.671 tors. eta vs tors. theta energy: -76.073 Dist. restrs. and SS energy: 18.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1269.497999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.497999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.573074 (E_RNA) where: Base-Base interactions energy: -905.152 where: short stacking energy: -393.732 Base-Backbone interact. energy: -3.163 local terms energy: -386.258097 where: bonds (distance) C4'-P energy: -87.217 bonds (distance) P-C4' energy: -84.696 flat angles C4'-P-C4' energy: -82.588 flat angles P-C4'-P energy: -54.212 tors. eta vs tors. theta energy: -77.546 Dist. restrs. and SS energy: 25.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1985.529874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.529874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.863506 (E_RNA) where: Base-Base interactions energy: -1436.690 where: short stacking energy: -554.814 Base-Backbone interact. energy: -0.451 local terms energy: -562.721974 where: bonds (distance) C4'-P energy: -108.509 bonds (distance) P-C4' energy: -111.427 flat angles C4'-P-C4' energy: -118.836 flat angles P-C4'-P energy: -77.230 tors. eta vs tors. theta energy: -146.720 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: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -1923.694019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.694019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.090679 (E_RNA) where: Base-Base interactions energy: -1368.032 where: short stacking energy: -579.069 Base-Backbone interact. energy: -2.154 local terms energy: -560.905163 where: bonds (distance) C4'-P energy: -123.409 bonds (distance) P-C4' energy: -111.046 flat angles C4'-P-C4' energy: -115.442 flat angles P-C4'-P energy: -61.089 tors. eta vs tors. theta energy: -149.919 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -1801.042946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.042946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.753205 (E_RNA) where: Base-Base interactions energy: -1286.519 where: short stacking energy: -543.519 Base-Backbone interact. energy: -1.185 local terms energy: -525.049006 where: bonds (distance) C4'-P energy: -110.844 bonds (distance) P-C4' energy: -105.800 flat angles C4'-P-C4' energy: -111.912 flat angles P-C4'-P energy: -70.732 tors. eta vs tors. theta energy: -125.761 Dist. restrs. and SS energy: 11.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -1690.457309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.457309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.513725 (E_RNA) where: Base-Base interactions energy: -1196.944 where: short stacking energy: -522.752 Base-Backbone interact. energy: -0.027 local terms energy: -508.542239 where: bonds (distance) C4'-P energy: -93.862 bonds (distance) P-C4' energy: -110.407 flat angles C4'-P-C4' energy: -110.056 flat angles P-C4'-P energy: -72.564 tors. eta vs tors. theta energy: -121.653 Dist. restrs. and SS energy: 15.056 (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: 192 Temperature: 1.157143 Total energy: -1568.035988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.035988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.053413 (E_RNA) where: Base-Base interactions energy: -1144.827 where: short stacking energy: -452.350 Base-Backbone interact. energy: -1.605 local terms energy: -435.621450 where: bonds (distance) C4'-P energy: -83.567 bonds (distance) P-C4' energy: -98.219 flat angles C4'-P-C4' energy: -91.852 flat angles P-C4'-P energy: -73.618 tors. eta vs tors. theta energy: -88.365 Dist. restrs. and SS energy: 14.017 (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: 1 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -1467.244568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.244568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.887347 (E_RNA) where: Base-Base interactions energy: -1035.926 where: short stacking energy: -428.669 Base-Backbone interact. energy: -2.321 local terms energy: -461.640371 where: bonds (distance) C4'-P energy: -91.630 bonds (distance) P-C4' energy: -98.085 flat angles C4'-P-C4' energy: -111.271 flat angles P-C4'-P energy: -65.016 tors. eta vs tors. theta energy: -95.638 Dist. restrs. and SS energy: 32.643 (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: 3 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -1309.517700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.517700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.381109 (E_RNA) where: Base-Base interactions energy: -922.655 where: short stacking energy: -383.390 Base-Backbone interact. energy: -0.611 local terms energy: -413.115369 where: bonds (distance) C4'-P energy: -92.359 bonds (distance) P-C4' energy: -95.695 flat angles C4'-P-C4' energy: -86.535 flat angles P-C4'-P energy: -52.846 tors. eta vs tors. theta energy: -85.681 Dist. restrs. and SS energy: 26.863 (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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1279.173970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.173970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.558849 (E_RNA) where: Base-Base interactions energy: -907.278 where: short stacking energy: -382.822 Base-Backbone interact. energy: 0.203 local terms energy: -395.484253 where: bonds (distance) C4'-P energy: -78.070 bonds (distance) P-C4' energy: -81.423 flat angles C4'-P-C4' energy: -97.828 flat angles P-C4'-P energy: -61.313 tors. eta vs tors. theta energy: -76.851 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1937.075546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.075546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.885900 (E_RNA) where: Base-Base interactions energy: -1401.779 where: short stacking energy: -568.722 Base-Backbone interact. energy: -0.816 local terms energy: -551.290508 where: bonds (distance) C4'-P energy: -103.204 bonds (distance) P-C4' energy: -107.291 flat angles C4'-P-C4' energy: -120.897 flat angles P-C4'-P energy: -77.118 tors. eta vs tors. theta energy: -142.781 Dist. restrs. and SS energy: 16.810 (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: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -1904.994999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.994999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.244776 (E_RNA) where: Base-Base interactions energy: -1369.621 where: short stacking energy: -576.470 Base-Backbone interact. energy: 4.194 local terms energy: -548.817657 where: bonds (distance) C4'-P energy: -116.425 bonds (distance) P-C4' energy: -98.629 flat angles C4'-P-C4' energy: -116.290 flat angles P-C4'-P energy: -77.827 tors. eta vs tors. theta energy: -139.646 Dist. restrs. and SS energy: 9.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -1797.973188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.973188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.593018 (E_RNA) where: Base-Base interactions energy: -1278.514 where: short stacking energy: -539.900 Base-Backbone interact. energy: -3.436 local terms energy: -528.643715 where: bonds (distance) C4'-P energy: -99.507 bonds (distance) P-C4' energy: -116.176 flat angles C4'-P-C4' energy: -108.267 flat angles P-C4'-P energy: -66.922 tors. eta vs tors. theta energy: -137.771 Dist. restrs. and SS energy: 12.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -1638.133849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.133849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.000997 (E_RNA) where: Base-Base interactions energy: -1172.162 where: short stacking energy: -494.698 Base-Backbone interact. energy: -1.131 local terms energy: -476.708924 where: bonds (distance) C4'-P energy: -96.852 bonds (distance) P-C4' energy: -80.734 flat angles C4'-P-C4' energy: -99.230 flat angles P-C4'-P energy: -77.967 tors. eta vs tors. theta energy: -121.926 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -1581.161548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.161548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.825567 (E_RNA) where: Base-Base interactions energy: -1130.794 where: short stacking energy: -468.548 Base-Backbone interact. energy: -5.113 local terms energy: -466.917681 where: bonds (distance) C4'-P energy: -102.630 bonds (distance) P-C4' energy: -111.162 flat angles C4'-P-C4' energy: -84.311 flat angles P-C4'-P energy: -65.606 tors. eta vs tors. theta energy: -103.208 Dist. restrs. and SS energy: 21.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -1457.188617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.188617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.063991 (E_RNA) where: Base-Base interactions energy: -1046.932 where: short stacking energy: -441.385 Base-Backbone interact. energy: -3.011 local terms energy: -440.121190 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -94.382 flat angles C4'-P-C4' energy: -101.515 flat angles P-C4'-P energy: -70.241 tors. eta vs tors. theta energy: -106.640 Dist. restrs. and SS energy: 32.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -1341.766253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.766253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.177740 (E_RNA) where: Base-Base interactions energy: -952.231 where: short stacking energy: -400.990 Base-Backbone interact. energy: 6.357 local terms energy: -416.303477 where: bonds (distance) C4'-P energy: -94.834 bonds (distance) P-C4' energy: -100.149 flat angles C4'-P-C4' energy: -81.112 flat angles P-C4'-P energy: -51.768 tors. eta vs tors. theta energy: -88.440 Dist. restrs. and SS energy: 20.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1261.256039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.256039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.733979 (E_RNA) where: Base-Base interactions energy: -898.469 where: short stacking energy: -373.304 Base-Backbone interact. energy: -2.586 local terms energy: -379.679632 where: bonds (distance) C4'-P energy: -80.401 bonds (distance) P-C4' energy: -98.534 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: 19.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1933.843337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.843337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.831975 (E_RNA) where: Base-Base interactions energy: -1404.798 where: short stacking energy: -579.776 Base-Backbone interact. energy: -0.588 local terms energy: -550.446159 where: bonds (distance) C4'-P energy: -107.541 bonds (distance) P-C4' energy: -95.849 flat angles C4'-P-C4' energy: -124.940 flat angles P-C4'-P energy: -86.729 tors. eta vs tors. theta energy: -135.388 Dist. restrs. and SS energy: 21.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -1894.279166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.279166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.990721 (E_RNA) where: Base-Base interactions energy: -1378.355 where: short stacking energy: -583.598 Base-Backbone interact. energy: 0.352 local terms energy: -526.987842 where: bonds (distance) C4'-P energy: -86.530 bonds (distance) P-C4' energy: -112.312 flat angles C4'-P-C4' energy: -117.178 flat angles P-C4'-P energy: -66.837 tors. eta vs tors. theta energy: -144.131 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -1779.034730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.034730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.091445 (E_RNA) where: Base-Base interactions energy: -1271.908 where: short stacking energy: -538.389 Base-Backbone interact. energy: -2.209 local terms energy: -521.974027 where: bonds (distance) C4'-P energy: -94.080 bonds (distance) P-C4' energy: -106.231 flat angles C4'-P-C4' energy: -114.968 flat angles P-C4'-P energy: -70.763 tors. eta vs tors. theta energy: -135.932 Dist. restrs. and SS energy: 17.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -1684.215999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.215999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.870603 (E_RNA) where: Base-Base interactions energy: -1198.438 where: short stacking energy: -501.112 Base-Backbone interact. energy: -2.232 local terms energy: -499.200166 where: bonds (distance) C4'-P energy: -97.563 bonds (distance) P-C4' energy: -107.636 flat angles C4'-P-C4' energy: -100.668 flat angles P-C4'-P energy: -77.351 tors. eta vs tors. theta energy: -115.982 Dist. restrs. and SS energy: 15.655 (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: 5 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -1614.142305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.142305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.323486 (E_RNA) where: Base-Base interactions energy: -1142.884 where: short stacking energy: -475.598 Base-Backbone interact. energy: 2.251 local terms energy: -492.690457 where: bonds (distance) C4'-P energy: -94.729 bonds (distance) P-C4' energy: -113.961 flat angles C4'-P-C4' energy: -108.494 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -108.765 Dist. restrs. and SS energy: 19.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -1459.675829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.675829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.712356 (E_RNA) where: Base-Base interactions energy: -1027.013 where: short stacking energy: -416.253 Base-Backbone interact. energy: -2.055 local terms energy: -457.644851 where: bonds (distance) C4'-P energy: -84.948 bonds (distance) P-C4' energy: -98.004 flat angles C4'-P-C4' energy: -107.615 flat angles P-C4'-P energy: -78.946 tors. eta vs tors. theta energy: -88.131 Dist. restrs. and SS energy: 27.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -1351.148217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.148217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.686986 (E_RNA) where: Base-Base interactions energy: -973.432 where: short stacking energy: -404.883 Base-Backbone interact. energy: -1.761 local terms energy: -385.494068 where: bonds (distance) C4'-P energy: -81.212 bonds (distance) P-C4' energy: -77.688 flat angles C4'-P-C4' energy: -97.776 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -67.443 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1259.770837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.770837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.457279 (E_RNA) where: Base-Base interactions energy: -895.414 where: short stacking energy: -365.998 Base-Backbone interact. energy: 0.571 local terms energy: -381.614220 where: bonds (distance) C4'-P energy: -78.057 bonds (distance) P-C4' energy: -92.560 flat angles C4'-P-C4' energy: -80.455 flat angles P-C4'-P energy: -54.177 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 16.686 (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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1960.536970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.536970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.689116 (E_RNA) where: Base-Base interactions energy: -1421.774 where: short stacking energy: -580.130 Base-Backbone interact. energy: -4.454 local terms energy: -551.460607 where: bonds (distance) C4'-P energy: -95.946 bonds (distance) P-C4' energy: -113.338 flat angles C4'-P-C4' energy: -123.890 flat angles P-C4'-P energy: -84.076 tors. eta vs tors. theta energy: -134.211 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -1922.708131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.708131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.409846 (E_RNA) where: Base-Base interactions energy: -1367.137 where: short stacking energy: -589.614 Base-Backbone interact. energy: -2.631 local terms energy: -564.641617 where: bonds (distance) C4'-P energy: -107.311 bonds (distance) P-C4' energy: -109.191 flat angles C4'-P-C4' energy: -124.099 flat angles P-C4'-P energy: -81.080 tors. eta vs tors. theta energy: -142.961 Dist. restrs. and SS energy: 11.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -1774.381307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.381307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.771233 (E_RNA) where: Base-Base interactions energy: -1254.902 where: short stacking energy: -517.236 Base-Backbone interact. energy: -2.262 local terms energy: -530.607307 where: bonds (distance) C4'-P energy: -109.194 bonds (distance) P-C4' energy: -105.035 flat angles C4'-P-C4' energy: -107.845 flat angles P-C4'-P energy: -82.219 tors. eta vs tors. theta energy: -126.313 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -1664.272909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.272909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.608290 (E_RNA) where: Base-Base interactions energy: -1194.657 where: short stacking energy: -512.082 Base-Backbone interact. energy: -3.438 local terms energy: -482.513345 where: bonds (distance) C4'-P energy: -82.503 bonds (distance) P-C4' energy: -109.811 flat angles C4'-P-C4' energy: -101.181 flat angles P-C4'-P energy: -73.025 tors. eta vs tors. theta energy: -115.993 Dist. restrs. and SS energy: 16.335 (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: 195 Temperature: 1.157143 Total energy: -1598.467848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.467848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.182807 (E_RNA) where: Base-Base interactions energy: -1139.706 where: short stacking energy: -477.580 Base-Backbone interact. energy: -1.785 local terms energy: -470.692070 where: bonds (distance) C4'-P energy: -89.296 bonds (distance) P-C4' energy: -92.838 flat angles C4'-P-C4' energy: -110.948 flat angles P-C4'-P energy: -68.086 tors. eta vs tors. theta energy: -109.523 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -1412.505424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.505424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.621353 (E_RNA) where: Base-Base interactions energy: -1022.260 where: short stacking energy: -426.948 Base-Backbone interact. energy: -2.175 local terms energy: -410.186388 where: bonds (distance) C4'-P energy: -90.873 bonds (distance) P-C4' energy: -99.565 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -53.363 tors. eta vs tors. theta energy: -80.792 Dist. restrs. and SS energy: 22.116 (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: 1 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -1403.114124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.114124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.370895 (E_RNA) where: Base-Base interactions energy: -1013.005 where: short stacking energy: -418.341 Base-Backbone interact. energy: -2.087 local terms energy: -416.278980 where: bonds (distance) C4'-P energy: -93.379 bonds (distance) P-C4' energy: -72.045 flat angles C4'-P-C4' energy: -95.044 flat angles P-C4'-P energy: -55.947 tors. eta vs tors. theta energy: -99.864 Dist. restrs. and SS energy: 28.257 (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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1240.054838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.054838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.465454 (E_RNA) where: Base-Base interactions energy: -895.398 where: short stacking energy: -365.778 Base-Backbone interact. energy: 0.082 local terms energy: -371.149510 where: bonds (distance) C4'-P energy: -80.609 bonds (distance) P-C4' energy: -105.004 flat angles C4'-P-C4' energy: -70.601 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 26.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1985.266114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.266114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.814032 (E_RNA) where: Base-Base interactions energy: -1420.445 where: short stacking energy: -590.675 Base-Backbone interact. energy: -1.420 local terms energy: -576.949024 where: bonds (distance) C4'-P energy: -113.105 bonds (distance) P-C4' energy: -124.801 flat angles C4'-P-C4' energy: -117.211 flat angles P-C4'-P energy: -82.379 tors. eta vs tors. theta energy: -139.454 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -1905.207323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.207323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.170691 (E_RNA) where: Base-Base interactions energy: -1376.604 where: short stacking energy: -569.248 Base-Backbone interact. energy: -0.793 local terms energy: -539.773133 where: bonds (distance) C4'-P energy: -110.322 bonds (distance) P-C4' energy: -96.216 flat angles C4'-P-C4' energy: -124.965 flat angles P-C4'-P energy: -69.937 tors. eta vs tors. theta energy: -138.333 Dist. restrs. and SS energy: 11.963 (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: 4 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -1796.147410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.147410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.914674 (E_RNA) where: Base-Base interactions energy: -1294.099 where: short stacking energy: -548.073 Base-Backbone interact. energy: -3.772 local terms energy: -507.044161 where: bonds (distance) C4'-P energy: -96.022 bonds (distance) P-C4' energy: -98.010 flat angles C4'-P-C4' energy: -109.209 flat angles P-C4'-P energy: -69.310 tors. eta vs tors. theta energy: -134.493 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -1658.868793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.868793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.961827 (E_RNA) where: Base-Base interactions energy: -1172.055 where: short stacking energy: -498.558 Base-Backbone interact. energy: -1.804 local terms energy: -501.103284 where: bonds (distance) C4'-P energy: -90.760 bonds (distance) P-C4' energy: -92.323 flat angles C4'-P-C4' energy: -119.833 flat angles P-C4'-P energy: -69.023 tors. eta vs tors. theta energy: -129.164 Dist. restrs. and SS energy: 16.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -1636.408374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.408374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.204521 (E_RNA) where: Base-Base interactions energy: -1182.961 where: short stacking energy: -479.349 Base-Backbone interact. energy: -1.211 local terms energy: -478.032034 where: bonds (distance) C4'-P energy: -92.718 bonds (distance) P-C4' energy: -99.424 flat angles C4'-P-C4' energy: -112.549 flat angles P-C4'-P energy: -68.186 tors. eta vs tors. theta energy: -105.156 Dist. restrs. and SS energy: 25.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -1440.791899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.791899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.284605 (E_RNA) where: Base-Base interactions energy: -1039.867 where: short stacking energy: -451.426 Base-Backbone interact. energy: 0.363 local terms energy: -413.780611 where: bonds (distance) C4'-P energy: -80.251 bonds (distance) P-C4' energy: -91.601 flat angles C4'-P-C4' energy: -88.511 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -94.422 Dist. restrs. and SS energy: 12.493 (S_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: 196 Temperature: 1.285714 Total energy: -1420.869589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.869589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.470178 (E_RNA) where: Base-Base interactions energy: -1046.228 where: short stacking energy: -409.657 Base-Backbone interact. energy: -3.197 local terms energy: -400.044558 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -84.564 flat angles C4'-P-C4' energy: -92.029 flat angles P-C4'-P energy: -66.562 tors. eta vs tors. theta energy: -97.551 Dist. restrs. and SS energy: 28.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1241.410159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.410159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.015724 (E_RNA) where: Base-Base interactions energy: -869.272 where: short stacking energy: -347.783 Base-Backbone interact. energy: 4.800 local terms energy: -395.543840 where: bonds (distance) C4'-P energy: -96.497 bonds (distance) P-C4' energy: -92.295 flat angles C4'-P-C4' energy: -87.325 flat angles P-C4'-P energy: -45.027 tors. eta vs tors. theta energy: -74.400 Dist. restrs. and SS energy: 18.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1962.079543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.079543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.056482 (E_RNA) where: Base-Base interactions energy: -1416.308 where: short stacking energy: -566.852 Base-Backbone interact. energy: -2.603 local terms energy: -553.145345 where: bonds (distance) C4'-P energy: -102.158 bonds (distance) P-C4' energy: -107.950 flat angles C4'-P-C4' energy: -117.872 flat angles P-C4'-P energy: -85.284 tors. eta vs tors. theta energy: -139.881 Dist. restrs. and SS energy: 9.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -1946.405018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.405018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.324467 (E_RNA) where: Base-Base interactions energy: -1413.423 where: short stacking energy: -605.434 Base-Backbone interact. energy: -0.762 local terms energy: -545.139239 where: bonds (distance) C4'-P energy: -108.925 bonds (distance) P-C4' energy: -105.258 flat angles C4'-P-C4' energy: -116.702 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -141.596 Dist. restrs. and SS energy: 12.919 (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: 4 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -1758.979437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.979437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.105961 (E_RNA) where: Base-Base interactions energy: -1235.566 where: short stacking energy: -529.682 Base-Backbone interact. energy: 0.009 local terms energy: -532.548810 where: bonds (distance) C4'-P energy: -113.380 bonds (distance) P-C4' energy: -102.918 flat angles C4'-P-C4' energy: -112.443 flat angles P-C4'-P energy: -77.785 tors. eta vs tors. theta energy: -126.022 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -1676.159809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.159809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.242639 (E_RNA) where: Base-Base interactions energy: -1202.166 where: short stacking energy: -523.372 Base-Backbone interact. energy: -2.670 local terms energy: -485.406836 where: bonds (distance) C4'-P energy: -102.762 bonds (distance) P-C4' energy: -93.619 flat angles C4'-P-C4' energy: -110.409 flat angles P-C4'-P energy: -64.782 tors. eta vs tors. theta energy: -113.835 Dist. restrs. and SS energy: 14.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -1572.332514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.332514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.908565 (E_RNA) where: Base-Base interactions energy: -1115.533 where: short stacking energy: -456.442 Base-Backbone interact. energy: -0.990 local terms energy: -477.385603 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -106.751 flat angles C4'-P-C4' energy: -112.331 flat angles P-C4'-P energy: -74.363 tors. eta vs tors. theta energy: -110.205 Dist. restrs. and SS energy: 21.576 (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: 1 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -1472.553315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.553315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.396892 (E_RNA) where: Base-Base interactions energy: -1038.876 where: short stacking energy: -426.774 Base-Backbone interact. energy: 0.131 local terms energy: -453.651616 where: bonds (distance) C4'-P energy: -95.443 bonds (distance) P-C4' energy: -97.849 flat angles C4'-P-C4' energy: -99.934 flat angles P-C4'-P energy: -71.110 tors. eta vs tors. theta energy: -89.316 Dist. restrs. and SS energy: 19.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -1358.544834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.544834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.416366 (E_RNA) where: Base-Base interactions energy: -970.543 where: short stacking energy: -410.332 Base-Backbone interact. energy: 2.872 local terms energy: -406.745239 where: bonds (distance) C4'-P energy: -84.729 bonds (distance) P-C4' energy: -84.237 flat angles C4'-P-C4' energy: -99.897 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: -78.408 Dist. restrs. and SS energy: 15.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1254.768807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.768807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.610979 (E_RNA) where: Base-Base interactions energy: -867.878 where: short stacking energy: -355.208 Base-Backbone interact. energy: 0.531 local terms energy: -410.264796 where: bonds (distance) C4'-P energy: -77.005 bonds (distance) P-C4' energy: -95.766 flat angles C4'-P-C4' energy: -87.552 flat angles P-C4'-P energy: -66.226 tors. eta vs tors. theta energy: -83.715 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: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1991.202608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.202608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.290207 (E_RNA) where: Base-Base interactions energy: -1418.217 where: short stacking energy: -619.480 Base-Backbone interact. energy: -2.495 local terms energy: -581.577601 where: bonds (distance) C4'-P energy: -119.619 bonds (distance) P-C4' energy: -115.753 flat angles C4'-P-C4' energy: -122.135 flat angles P-C4'-P energy: -80.407 tors. eta vs tors. theta energy: -143.664 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -1931.560101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.560101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.105086 (E_RNA) where: Base-Base interactions energy: -1393.023 where: short stacking energy: -567.883 Base-Backbone interact. energy: 0.444 local terms energy: -552.525511 where: bonds (distance) C4'-P energy: -102.170 bonds (distance) P-C4' energy: -119.922 flat angles C4'-P-C4' energy: -119.524 flat angles P-C4'-P energy: -71.167 tors. eta vs tors. theta energy: -139.742 Dist. restrs. and SS energy: 13.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -1755.976673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.976673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.138782 (E_RNA) where: Base-Base interactions energy: -1244.386 where: short stacking energy: -534.506 Base-Backbone interact. energy: 5.239 local terms energy: -526.991468 where: bonds (distance) C4'-P energy: -109.826 bonds (distance) P-C4' energy: -106.740 flat angles C4'-P-C4' energy: -118.474 flat angles P-C4'-P energy: -61.482 tors. eta vs tors. theta energy: -130.469 Dist. restrs. and SS energy: 10.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -1648.265325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.265325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.075094 (E_RNA) where: Base-Base interactions energy: -1139.993 where: short stacking energy: -465.444 Base-Backbone interact. energy: -5.476 local terms energy: -518.605848 where: bonds (distance) C4'-P energy: -103.524 bonds (distance) P-C4' energy: -111.483 flat angles C4'-P-C4' energy: -114.981 flat angles P-C4'-P energy: -71.581 tors. eta vs tors. theta energy: -117.036 Dist. restrs. and SS energy: 15.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -1554.945759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.945759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.247077 (E_RNA) where: Base-Base interactions energy: -1130.979 where: short stacking energy: -482.217 Base-Backbone interact. energy: 0.265 local terms energy: -438.532790 where: bonds (distance) C4'-P energy: -86.823 bonds (distance) P-C4' energy: -99.634 flat angles C4'-P-C4' energy: -95.677 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -104.307 Dist. restrs. and SS energy: 14.301 (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: 1 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -1481.803477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.803477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.618082 (E_RNA) where: Base-Base interactions energy: -1064.954 where: short stacking energy: -431.440 Base-Backbone interact. energy: -1.646 local terms energy: -440.018640 where: bonds (distance) C4'-P energy: -95.178 bonds (distance) P-C4' energy: -103.247 flat angles C4'-P-C4' energy: -96.693 flat angles P-C4'-P energy: -53.866 tors. eta vs tors. theta energy: -91.035 Dist. restrs. and SS energy: 24.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -1434.592922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.592922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.942738 (E_RNA) where: Base-Base interactions energy: -1006.501 where: short stacking energy: -406.560 Base-Backbone interact. energy: -2.644 local terms energy: -438.797644 where: bonds (distance) C4'-P energy: -100.853 bonds (distance) P-C4' energy: -89.299 flat angles C4'-P-C4' energy: -106.771 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: 13.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1233.947118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.947118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.024289 (E_RNA) where: Base-Base interactions energy: -889.876 where: short stacking energy: -365.062 Base-Backbone interact. energy: 3.268 local terms energy: -379.416073 where: bonds (distance) C4'-P energy: -75.724 bonds (distance) P-C4' energy: -94.416 flat angles C4'-P-C4' energy: -94.449 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: 32.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1963.829415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.829415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.736871 (E_RNA) where: Base-Base interactions energy: -1429.194 where: short stacking energy: -604.362 Base-Backbone interact. energy: -0.610 local terms energy: -544.933518 where: bonds (distance) C4'-P energy: -98.756 bonds (distance) P-C4' energy: -108.275 flat angles C4'-P-C4' energy: -115.102 flat angles P-C4'-P energy: -76.058 tors. eta vs tors. theta energy: -146.743 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -1931.879604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.879604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.303284 (E_RNA) where: Base-Base interactions energy: -1404.886 where: short stacking energy: -568.987 Base-Backbone interact. energy: -0.908 local terms energy: -538.509119 where: bonds (distance) C4'-P energy: -107.810 bonds (distance) P-C4' energy: -113.783 flat angles C4'-P-C4' energy: -109.800 flat angles P-C4'-P energy: -73.834 tors. eta vs tors. theta energy: -133.283 Dist. restrs. and SS energy: 12.424 (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: 4 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -1722.083228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.083228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.737275 (E_RNA) where: Base-Base interactions energy: -1204.869 where: short stacking energy: -525.743 Base-Backbone interact. energy: -2.132 local terms energy: -529.736552 where: bonds (distance) C4'-P energy: -113.537 bonds (distance) P-C4' energy: -111.892 flat angles C4'-P-C4' energy: -107.978 flat angles P-C4'-P energy: -72.679 tors. eta vs tors. theta energy: -123.651 Dist. restrs. and SS energy: 14.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -1638.809714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.809714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.646582 (E_RNA) where: Base-Base interactions energy: -1175.378 where: short stacking energy: -495.069 Base-Backbone interact. energy: -2.860 local terms energy: -473.408992 where: bonds (distance) C4'-P energy: -94.015 bonds (distance) P-C4' energy: -87.804 flat angles C4'-P-C4' energy: -92.283 flat angles P-C4'-P energy: -77.125 tors. eta vs tors. theta energy: -122.183 Dist. restrs. and SS energy: 12.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -1631.557577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.557577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.724440 (E_RNA) where: Base-Base interactions energy: -1141.359 where: short stacking energy: -471.762 Base-Backbone interact. energy: -2.243 local terms energy: -501.122304 where: bonds (distance) C4'-P energy: -100.296 bonds (distance) P-C4' energy: -109.704 flat angles C4'-P-C4' energy: -102.834 flat angles P-C4'-P energy: -72.890 tors. eta vs tors. theta energy: -115.399 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -1482.667412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.667412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.987890 (E_RNA) where: Base-Base interactions energy: -1060.157 where: short stacking energy: -454.578 Base-Backbone interact. energy: -1.938 local terms energy: -447.893433 where: bonds (distance) C4'-P energy: -88.312 bonds (distance) P-C4' energy: -97.840 flat angles C4'-P-C4' energy: -96.572 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -100.715 Dist. restrs. and SS energy: 27.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -1388.365166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.365166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.989908 (E_RNA) where: Base-Base interactions energy: -979.573 where: short stacking energy: -408.698 Base-Backbone interact. energy: 0.758 local terms energy: -427.174073 where: bonds (distance) C4'-P energy: -93.617 bonds (distance) P-C4' energy: -83.652 flat angles C4'-P-C4' energy: -112.901 flat angles P-C4'-P energy: -59.318 tors. eta vs tors. theta energy: -77.687 Dist. restrs. and SS energy: 17.625 (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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1220.006750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.006750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.752928 (E_RNA) where: Base-Base interactions energy: -888.463 where: short stacking energy: -372.376 Base-Backbone interact. energy: -1.498 local terms energy: -349.792403 where: bonds (distance) C4'-P energy: -73.472 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -59.587 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 19.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1980.045579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.045579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.613473 (E_RNA) where: Base-Base interactions energy: -1405.452 where: short stacking energy: -606.200 Base-Backbone interact. energy: 1.384 local terms energy: -589.545648 where: bonds (distance) C4'-P energy: -109.432 bonds (distance) P-C4' energy: -112.317 flat angles C4'-P-C4' energy: -130.326 flat angles P-C4'-P energy: -84.887 tors. eta vs tors. theta energy: -152.583 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -1931.423647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.423647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.486687 (E_RNA) where: Base-Base interactions energy: -1392.924 where: short stacking energy: -597.593 Base-Backbone interact. energy: 6.408 local terms energy: -556.970693 where: bonds (distance) C4'-P energy: -100.391 bonds (distance) P-C4' energy: -109.598 flat angles C4'-P-C4' energy: -122.271 flat angles P-C4'-P energy: -74.628 tors. eta vs tors. theta energy: -150.083 Dist. restrs. and SS energy: 12.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -1742.395910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.395910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.831403 (E_RNA) where: Base-Base interactions energy: -1235.078 where: short stacking energy: -535.377 Base-Backbone interact. energy: 1.806 local terms energy: -517.559682 where: bonds (distance) C4'-P energy: -101.704 bonds (distance) P-C4' energy: -103.495 flat angles C4'-P-C4' energy: -109.610 flat angles P-C4'-P energy: -71.386 tors. eta vs tors. theta energy: -131.364 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -1666.894893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.894893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.605881 (E_RNA) where: Base-Base interactions energy: -1190.262 where: short stacking energy: -507.463 Base-Backbone interact. energy: 0.478 local terms energy: -489.821254 where: bonds (distance) C4'-P energy: -98.636 bonds (distance) P-C4' energy: -106.388 flat angles C4'-P-C4' energy: -108.109 flat angles P-C4'-P energy: -68.701 tors. eta vs tors. theta energy: -107.987 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -1580.494883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.494883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.968594 (E_RNA) where: Base-Base interactions energy: -1130.294 where: short stacking energy: -476.486 Base-Backbone interact. energy: -2.200 local terms energy: -463.474440 where: bonds (distance) C4'-P energy: -82.175 bonds (distance) P-C4' energy: -81.959 flat angles C4'-P-C4' energy: -106.526 flat angles P-C4'-P energy: -72.714 tors. eta vs tors. theta energy: -120.101 Dist. restrs. and SS energy: 15.474 (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: 1 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -1477.103734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.103734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.162302 (E_RNA) where: Base-Base interactions energy: -1058.077 where: short stacking energy: -437.809 Base-Backbone interact. energy: 2.071 local terms energy: -445.156589 where: bonds (distance) C4'-P energy: -93.063 bonds (distance) P-C4' energy: -96.676 flat angles C4'-P-C4' energy: -93.756 flat angles P-C4'-P energy: -66.223 tors. eta vs tors. theta energy: -95.439 Dist. restrs. and SS energy: 24.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -1282.804870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.804870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.069787 (E_RNA) where: Base-Base interactions energy: -892.423 where: short stacking energy: -350.833 Base-Backbone interact. energy: 5.537 local terms energy: -405.183612 where: bonds (distance) C4'-P energy: -73.421 bonds (distance) P-C4' energy: -113.123 flat angles C4'-P-C4' energy: -93.286 flat angles P-C4'-P energy: -67.885 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1153.469486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.332535 (E_RNA) where: Base-Base interactions energy: -797.937 where: short stacking energy: -329.859 Base-Backbone interact. energy: -0.864 local terms energy: -378.531615 where: bonds (distance) C4'-P energy: -90.621 bonds (distance) P-C4' energy: -70.126 flat angles C4'-P-C4' energy: -89.807 flat angles P-C4'-P energy: -52.608 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: 23.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1966.884139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.884139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.490711 (E_RNA) where: Base-Base interactions energy: -1416.482 where: short stacking energy: -600.436 Base-Backbone interact. energy: -1.762 local terms energy: -557.246395 where: bonds (distance) C4'-P energy: -108.858 bonds (distance) P-C4' energy: -97.502 flat angles C4'-P-C4' energy: -115.393 flat angles P-C4'-P energy: -88.701 tors. eta vs tors. theta energy: -146.792 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -1940.767317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.767317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.432723 (E_RNA) where: Base-Base interactions energy: -1383.734 where: short stacking energy: -569.848 Base-Backbone interact. energy: 0.602 local terms energy: -568.300786 where: bonds (distance) C4'-P energy: -110.803 bonds (distance) P-C4' energy: -115.957 flat angles C4'-P-C4' energy: -112.556 flat angles P-C4'-P energy: -82.901 tors. eta vs tors. theta energy: -146.084 Dist. restrs. and SS energy: 10.665 (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: 4 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -1758.293303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.293303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.913312 (E_RNA) where: Base-Base interactions energy: -1268.192 where: short stacking energy: -532.387 Base-Backbone interact. energy: 0.949 local terms energy: -502.670936 where: bonds (distance) C4'-P energy: -96.353 bonds (distance) P-C4' energy: -105.746 flat angles C4'-P-C4' energy: -104.953 flat angles P-C4'-P energy: -59.468 tors. eta vs tors. theta energy: -136.150 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -1633.188685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.188685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.591444 (E_RNA) where: Base-Base interactions energy: -1178.580 where: short stacking energy: -494.590 Base-Backbone interact. energy: 0.075 local terms energy: -468.086902 where: bonds (distance) C4'-P energy: -98.703 bonds (distance) P-C4' energy: -88.173 flat angles C4'-P-C4' energy: -110.402 flat angles P-C4'-P energy: -56.620 tors. eta vs tors. theta energy: -114.188 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -1590.348542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.348542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.724159 (E_RNA) where: Base-Base interactions energy: -1137.395 where: short stacking energy: -477.562 Base-Backbone interact. energy: 0.487 local terms energy: -469.816931 where: bonds (distance) C4'-P energy: -93.558 bonds (distance) P-C4' energy: -109.081 flat angles C4'-P-C4' energy: -98.445 flat angles P-C4'-P energy: -66.846 tors. eta vs tors. theta energy: -101.887 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -1485.193769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.193769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.371811 (E_RNA) where: Base-Base interactions energy: -1052.523 where: short stacking energy: -443.081 Base-Backbone interact. energy: -3.518 local terms energy: -449.330634 where: bonds (distance) C4'-P energy: -103.849 bonds (distance) P-C4' energy: -88.686 flat angles C4'-P-C4' energy: -107.521 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -111.091 Dist. restrs. and SS energy: 20.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -1303.552717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.552717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.529087 (E_RNA) where: Base-Base interactions energy: -925.299 where: short stacking energy: -390.509 Base-Backbone interact. energy: -1.476 local terms energy: -393.754687 where: bonds (distance) C4'-P energy: -92.903 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -94.155 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: 16.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1203.412668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.412668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.175225 (E_RNA) where: Base-Base interactions energy: -866.152 where: short stacking energy: -359.274 Base-Backbone interact. energy: -2.048 local terms energy: -364.974527 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -89.167 flat angles C4'-P-C4' energy: -79.145 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 29.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1950.470242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.470242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.314816 (E_RNA) where: Base-Base interactions energy: -1387.440 where: short stacking energy: -591.066 Base-Backbone interact. energy: -3.171 local terms energy: -569.704290 where: bonds (distance) C4'-P energy: -100.051 bonds (distance) P-C4' energy: -114.250 flat angles C4'-P-C4' energy: -121.712 flat angles P-C4'-P energy: -81.963 tors. eta vs tors. theta energy: -151.729 Dist. restrs. and SS energy: 9.845 (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: 7 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -1941.284104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.284104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.357494 (E_RNA) where: Base-Base interactions energy: -1389.985 where: short stacking energy: -583.232 Base-Backbone interact. energy: -1.239 local terms energy: -564.133232 where: bonds (distance) C4'-P energy: -110.408 bonds (distance) P-C4' energy: -106.730 flat angles C4'-P-C4' energy: -124.022 flat angles P-C4'-P energy: -75.517 tors. eta vs tors. theta energy: -147.456 Dist. restrs. and SS energy: 14.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -1759.697825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.697825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.568370 (E_RNA) where: Base-Base interactions energy: -1241.018 where: short stacking energy: -549.186 Base-Backbone interact. energy: -1.368 local terms energy: -530.182130 where: bonds (distance) C4'-P energy: -104.428 bonds (distance) P-C4' energy: -100.598 flat angles C4'-P-C4' energy: -112.378 flat angles P-C4'-P energy: -74.287 tors. eta vs tors. theta energy: -138.491 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -1658.225806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.225806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.441756 (E_RNA) where: Base-Base interactions energy: -1204.274 where: short stacking energy: -505.321 Base-Backbone interact. energy: 0.581 local terms energy: -472.748692 where: bonds (distance) C4'-P energy: -91.500 bonds (distance) P-C4' energy: -87.010 flat angles C4'-P-C4' energy: -109.876 flat angles P-C4'-P energy: -59.736 tors. eta vs tors. theta energy: -124.627 Dist. restrs. and SS energy: 18.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -1554.713428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.713428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.663733 (E_RNA) where: Base-Base interactions energy: -1120.981 where: short stacking energy: -451.592 Base-Backbone interact. energy: -3.418 local terms energy: -446.264658 where: bonds (distance) C4'-P energy: -86.952 bonds (distance) P-C4' energy: -93.263 flat angles C4'-P-C4' energy: -106.919 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -108.266 Dist. restrs. and SS energy: 15.950 (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: 1 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -1489.147575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.147575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.526757 (E_RNA) where: Base-Base interactions energy: -1067.893 where: short stacking energy: -444.573 Base-Backbone interact. energy: -3.182 local terms energy: -441.451954 where: bonds (distance) C4'-P energy: -82.980 bonds (distance) P-C4' energy: -104.416 flat angles C4'-P-C4' energy: -85.421 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -103.706 Dist. restrs. and SS energy: 23.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -1334.952496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.952496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.803186 (E_RNA) where: Base-Base interactions energy: -937.442 where: short stacking energy: -387.036 Base-Backbone interact. energy: 1.097 local terms energy: -413.457784 where: bonds (distance) C4'-P energy: -80.567 bonds (distance) P-C4' energy: -98.868 flat angles C4'-P-C4' energy: -102.615 flat angles P-C4'-P energy: -54.057 tors. eta vs tors. theta energy: -77.352 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1187.949923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.949923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.826085 (E_RNA) where: Base-Base interactions energy: -847.406 where: short stacking energy: -360.402 Base-Backbone interact. energy: -2.123 local terms energy: -375.296806 where: bonds (distance) C4'-P energy: -85.868 bonds (distance) P-C4' energy: -79.890 flat angles C4'-P-C4' energy: -98.742 flat angles P-C4'-P energy: -46.817 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 36.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1943.049953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.049953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.924971 (E_RNA) where: Base-Base interactions energy: -1404.488 where: short stacking energy: -597.755 Base-Backbone interact. energy: -2.035 local terms energy: -549.402094 where: bonds (distance) C4'-P energy: -106.191 bonds (distance) P-C4' energy: -108.393 flat angles C4'-P-C4' energy: -124.889 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -143.890 Dist. restrs. and SS energy: 12.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -1933.040635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.040635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.315379 (E_RNA) where: Base-Base interactions energy: -1425.897 where: short stacking energy: -596.127 Base-Backbone interact. energy: -1.312 local terms energy: -520.106085 where: bonds (distance) C4'-P energy: -105.109 bonds (distance) P-C4' energy: -92.017 flat angles C4'-P-C4' energy: -108.798 flat angles P-C4'-P energy: -67.796 tors. eta vs tors. theta energy: -146.388 Dist. restrs. and SS energy: 14.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -1771.286231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.286231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.960285 (E_RNA) where: Base-Base interactions energy: -1250.254 where: short stacking energy: -533.309 Base-Backbone interact. energy: -2.993 local terms energy: -532.712959 where: bonds (distance) C4'-P energy: -110.050 bonds (distance) P-C4' energy: -108.228 flat angles C4'-P-C4' energy: -107.907 flat angles P-C4'-P energy: -68.241 tors. eta vs tors. theta energy: -138.287 Dist. restrs. and SS energy: 14.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -1642.720493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.720493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.592096 (E_RNA) where: Base-Base interactions energy: -1176.236 where: short stacking energy: -485.771 Base-Backbone interact. energy: -2.292 local terms energy: -483.064277 where: bonds (distance) C4'-P energy: -110.413 bonds (distance) P-C4' energy: -95.264 flat angles C4'-P-C4' energy: -105.717 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -120.540 Dist. restrs. and SS energy: 18.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -1621.205060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.205060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.066460 (E_RNA) where: Base-Base interactions energy: -1140.479 where: short stacking energy: -465.938 Base-Backbone interact. energy: -0.748 local terms energy: -498.839259 where: bonds (distance) C4'-P energy: -90.654 bonds (distance) P-C4' energy: -108.627 flat angles C4'-P-C4' energy: -113.554 flat angles P-C4'-P energy: -63.700 tors. eta vs tors. theta energy: -122.304 Dist. restrs. and SS energy: 18.861 (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: 203 Temperature: 1.221429 Total energy: -1499.789741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.789741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.445637 (E_RNA) where: Base-Base interactions energy: -1080.926 where: short stacking energy: -427.865 Base-Backbone interact. energy: -3.051 local terms energy: -443.468696 where: bonds (distance) C4'-P energy: -88.469 bonds (distance) P-C4' energy: -98.637 flat angles C4'-P-C4' energy: -96.096 flat angles P-C4'-P energy: -62.401 tors. eta vs tors. theta energy: -97.866 Dist. restrs. and SS energy: 27.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -1297.057005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.057005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.219021 (E_RNA) where: Base-Base interactions energy: -898.120 where: short stacking energy: -375.456 Base-Backbone interact. energy: -1.288 local terms energy: -415.811390 where: bonds (distance) C4'-P energy: -106.238 bonds (distance) P-C4' energy: -89.757 flat angles C4'-P-C4' energy: -101.690 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: 18.162 (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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1227.845576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.845576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.098513 (E_RNA) where: Base-Base interactions energy: -890.118 where: short stacking energy: -370.902 Base-Backbone interact. energy: -2.199 local terms energy: -364.781042 where: bonds (distance) C4'-P energy: -53.040 bonds (distance) P-C4' energy: -88.596 flat angles C4'-P-C4' energy: -84.224 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -86.128 Dist. restrs. and SS energy: 29.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1988.618914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.618914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.501716 (E_RNA) where: Base-Base interactions energy: -1430.924 where: short stacking energy: -605.486 Base-Backbone interact. energy: 0.055 local terms energy: -570.632394 where: bonds (distance) C4'-P energy: -110.999 bonds (distance) P-C4' energy: -105.657 flat angles C4'-P-C4' energy: -127.090 flat angles P-C4'-P energy: -73.920 tors. eta vs tors. theta energy: -152.966 Dist. restrs. and SS energy: 12.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -1933.208001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.208001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.227364 (E_RNA) where: Base-Base interactions energy: -1375.289 where: short stacking energy: -572.743 Base-Backbone interact. energy: -3.130 local terms energy: -567.808325 where: bonds (distance) C4'-P energy: -109.616 bonds (distance) P-C4' energy: -107.994 flat angles C4'-P-C4' energy: -113.331 flat angles P-C4'-P energy: -88.603 tors. eta vs tors. theta energy: -148.265 Dist. restrs. and SS energy: 13.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -1732.077210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.077210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.336935 (E_RNA) where: Base-Base interactions energy: -1219.117 where: short stacking energy: -528.789 Base-Backbone interact. energy: -2.425 local terms energy: -522.794957 where: bonds (distance) C4'-P energy: -92.147 bonds (distance) P-C4' energy: -110.513 flat angles C4'-P-C4' energy: -106.080 flat angles P-C4'-P energy: -73.139 tors. eta vs tors. theta energy: -140.916 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -1652.881410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.881410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.301388 (E_RNA) where: Base-Base interactions energy: -1190.511 where: short stacking energy: -480.613 Base-Backbone interact. energy: -2.337 local terms energy: -477.453345 where: bonds (distance) C4'-P energy: -93.770 bonds (distance) P-C4' energy: -92.692 flat angles C4'-P-C4' energy: -112.536 flat angles P-C4'-P energy: -66.150 tors. eta vs tors. theta energy: -112.306 Dist. restrs. and SS energy: 17.420 (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: 5 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -1642.309652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.309652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.299695 (E_RNA) where: Base-Base interactions energy: -1197.763 where: short stacking energy: -485.487 Base-Backbone interact. energy: 0.454 local terms energy: -462.990820 where: bonds (distance) C4'-P energy: -80.810 bonds (distance) P-C4' energy: -81.099 flat angles C4'-P-C4' energy: -119.386 flat angles P-C4'-P energy: -59.721 tors. eta vs tors. theta energy: -121.974 Dist. restrs. and SS energy: 17.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -1519.462774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.462774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.738570 (E_RNA) where: Base-Base interactions energy: -1091.039 where: short stacking energy: -440.300 Base-Backbone interact. energy: -1.368 local terms energy: -450.332050 where: bonds (distance) C4'-P energy: -86.097 bonds (distance) P-C4' energy: -90.935 flat angles C4'-P-C4' energy: -99.190 flat angles P-C4'-P energy: -71.739 tors. eta vs tors. theta energy: -102.371 Dist. restrs. and SS energy: 23.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -1293.342827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.342827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.278262 (E_RNA) where: Base-Base interactions energy: -919.741 where: short stacking energy: -385.589 Base-Backbone interact. energy: -0.357 local terms energy: -395.180644 where: bonds (distance) C4'-P energy: -73.512 bonds (distance) P-C4' energy: -102.273 flat angles C4'-P-C4' energy: -100.763 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: 21.935 (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: 204 Temperature: 1.350000 Total energy: -1266.976780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.976780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.877645 (E_RNA) where: Base-Base interactions energy: -923.505 where: short stacking energy: -382.372 Base-Backbone interact. energy: -0.174 local terms energy: -356.198816 where: bonds (distance) C4'-P energy: -70.946 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -87.928 flat angles P-C4'-P energy: -61.236 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: 12.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1946.824177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.824177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.853809 (E_RNA) where: Base-Base interactions energy: -1392.555 where: short stacking energy: -571.720 Base-Backbone interact. energy: 5.588 local terms energy: -571.886784 where: bonds (distance) C4'-P energy: -115.747 bonds (distance) P-C4' energy: -114.966 flat angles C4'-P-C4' energy: -128.785 flat angles P-C4'-P energy: -80.732 tors. eta vs tors. theta energy: -131.657 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -1939.754544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.754544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.411819 (E_RNA) where: Base-Base interactions energy: -1379.143 where: short stacking energy: -594.977 Base-Backbone interact. energy: -1.156 local terms energy: -567.111943 where: bonds (distance) C4'-P energy: -104.833 bonds (distance) P-C4' energy: -118.798 flat angles C4'-P-C4' energy: -119.800 flat angles P-C4'-P energy: -82.171 tors. eta vs tors. theta energy: -141.511 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: 4 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -1768.091685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.091685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.090277 (E_RNA) where: Base-Base interactions energy: -1278.308 where: short stacking energy: -539.692 Base-Backbone interact. energy: -0.119 local terms energy: -500.663251 where: bonds (distance) C4'-P energy: -85.852 bonds (distance) P-C4' energy: -95.994 flat angles C4'-P-C4' energy: -105.637 flat angles P-C4'-P energy: -65.676 tors. eta vs tors. theta energy: -147.504 Dist. restrs. and SS energy: 10.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -1687.941964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.941964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.283670 (E_RNA) where: Base-Base interactions energy: -1218.806 where: short stacking energy: -485.009 Base-Backbone interact. energy: -1.766 local terms energy: -479.711858 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -106.626 flat angles C4'-P-C4' energy: -111.494 flat angles P-C4'-P energy: -67.248 tors. eta vs tors. theta energy: -122.002 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -1588.271251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.271251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.126817 (E_RNA) where: Base-Base interactions energy: -1129.602 where: short stacking energy: -474.123 Base-Backbone interact. energy: -2.140 local terms energy: -475.385013 where: bonds (distance) C4'-P energy: -102.471 bonds (distance) P-C4' energy: -94.771 flat angles C4'-P-C4' energy: -101.369 flat angles P-C4'-P energy: -70.034 tors. eta vs tors. theta energy: -106.739 Dist. restrs. and SS energy: 18.856 (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: 205 Temperature: 1.221429 Total energy: -1467.276030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.276030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.541838 (E_RNA) where: Base-Base interactions energy: -1074.915 where: short stacking energy: -426.534 Base-Backbone interact. energy: -3.170 local terms energy: -420.456656 where: bonds (distance) C4'-P energy: -75.927 bonds (distance) P-C4' energy: -95.504 flat angles C4'-P-C4' energy: -89.260 flat angles P-C4'-P energy: -70.208 tors. eta vs tors. theta energy: -89.558 Dist. restrs. and SS energy: 31.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -1282.242446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.242446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.050022 (E_RNA) where: Base-Base interactions energy: -906.780 where: short stacking energy: -387.882 Base-Backbone interact. energy: 0.363 local terms energy: -396.632511 where: bonds (distance) C4'-P energy: -87.115 bonds (distance) P-C4' energy: -83.484 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -83.833 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: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1265.817466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.817466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.375229 (E_RNA) where: Base-Base interactions energy: -911.132 where: short stacking energy: -400.672 Base-Backbone interact. energy: 0.055 local terms energy: -369.297542 where: bonds (distance) C4'-P energy: -80.130 bonds (distance) P-C4' energy: -89.351 flat angles C4'-P-C4' energy: -83.634 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: 14.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1971.916376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.916376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.868518 (E_RNA) where: Base-Base interactions energy: -1408.195 where: short stacking energy: -588.228 Base-Backbone interact. energy: 4.844 local terms energy: -580.518046 where: bonds (distance) C4'-P energy: -107.204 bonds (distance) P-C4' energy: -120.944 flat angles C4'-P-C4' energy: -124.487 flat angles P-C4'-P energy: -80.727 tors. eta vs tors. theta energy: -147.157 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -1925.554601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.554601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.941933 (E_RNA) where: Base-Base interactions energy: -1367.009 where: short stacking energy: -580.636 Base-Backbone interact. energy: -4.326 local terms energy: -564.606700 where: bonds (distance) C4'-P energy: -99.064 bonds (distance) P-C4' energy: -122.159 flat angles C4'-P-C4' energy: -128.844 flat angles P-C4'-P energy: -76.124 tors. eta vs tors. theta energy: -138.415 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -1785.636878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.636878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.168848 (E_RNA) where: Base-Base interactions energy: -1299.354 where: short stacking energy: -535.654 Base-Backbone interact. energy: 7.422 local terms energy: -505.236656 where: bonds (distance) C4'-P energy: -99.098 bonds (distance) P-C4' energy: -83.158 flat angles C4'-P-C4' energy: -116.049 flat angles P-C4'-P energy: -68.251 tors. eta vs tors. theta energy: -138.681 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: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -1683.994802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.994802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.320003 (E_RNA) where: Base-Base interactions energy: -1192.262 where: short stacking energy: -504.919 Base-Backbone interact. energy: -1.806 local terms energy: -507.252109 where: bonds (distance) C4'-P energy: -94.196 bonds (distance) P-C4' energy: -100.860 flat angles C4'-P-C4' energy: -120.884 flat angles P-C4'-P energy: -71.151 tors. eta vs tors. theta energy: -120.161 Dist. restrs. and SS energy: 17.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -1598.217263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.217263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.122275 (E_RNA) where: Base-Base interactions energy: -1144.593 where: short stacking energy: -472.949 Base-Backbone interact. energy: 2.313 local terms energy: -473.841636 where: bonds (distance) C4'-P energy: -93.088 bonds (distance) P-C4' energy: -110.068 flat angles C4'-P-C4' energy: -96.387 flat angles P-C4'-P energy: -65.583 tors. eta vs tors. theta energy: -108.715 Dist. restrs. and SS energy: 17.905 (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: 1 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -1474.624702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.624702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.509398 (E_RNA) where: Base-Base interactions energy: -1056.090 where: short stacking energy: -428.529 Base-Backbone interact. energy: -1.282 local terms energy: -445.137982 where: bonds (distance) C4'-P energy: -91.487 bonds (distance) P-C4' energy: -107.774 flat angles C4'-P-C4' energy: -103.509 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -94.588 Dist. restrs. and SS energy: 27.885 (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: 2 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -1309.046900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.046900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.191126 (E_RNA) where: Base-Base interactions energy: -934.759 where: short stacking energy: -409.119 Base-Backbone interact. energy: -1.139 local terms energy: -398.292623 where: bonds (distance) C4'-P energy: -92.742 bonds (distance) P-C4' energy: -95.470 flat angles C4'-P-C4' energy: -91.870 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -83.311 Dist. restrs. and SS energy: 25.144 (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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1245.413399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.413399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.182426 (E_RNA) where: Base-Base interactions energy: -898.796 where: short stacking energy: -360.954 Base-Backbone interact. energy: 0.476 local terms energy: -372.861868 where: bonds (distance) C4'-P energy: -67.879 bonds (distance) P-C4' energy: -87.525 flat angles C4'-P-C4' energy: -90.690 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -72.355 Dist. restrs. and SS energy: 25.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1967.398338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.398338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.296248 (E_RNA) where: Base-Base interactions energy: -1412.654 where: short stacking energy: -593.341 Base-Backbone interact. energy: 4.491 local terms energy: -573.133226 where: bonds (distance) C4'-P energy: -113.732 bonds (distance) P-C4' energy: -115.385 flat angles C4'-P-C4' energy: -123.999 flat angles P-C4'-P energy: -77.752 tors. eta vs tors. theta energy: -142.266 Dist. restrs. and SS energy: 13.898 (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: 207 Temperature: 0.964286 Total energy: -1912.122171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.122171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.974924 (E_RNA) where: Base-Base interactions energy: -1368.462 where: short stacking energy: -596.724 Base-Backbone interact. energy: -0.256 local terms energy: -555.257044 where: bonds (distance) C4'-P energy: -113.357 bonds (distance) P-C4' energy: -103.997 flat angles C4'-P-C4' energy: -125.690 flat angles P-C4'-P energy: -68.162 tors. eta vs tors. theta energy: -144.051 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -1804.884491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.884491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.699168 (E_RNA) where: Base-Base interactions energy: -1283.256 where: short stacking energy: -549.212 Base-Backbone interact. energy: -2.976 local terms energy: -531.466857 where: bonds (distance) C4'-P energy: -100.261 bonds (distance) P-C4' energy: -108.441 flat angles C4'-P-C4' energy: -103.015 flat angles P-C4'-P energy: -82.898 tors. eta vs tors. theta energy: -136.852 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -1700.432550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.432550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.021355 (E_RNA) where: Base-Base interactions energy: -1227.044 where: short stacking energy: -488.396 Base-Backbone interact. energy: -2.519 local terms energy: -482.457769 where: bonds (distance) C4'-P energy: -88.595 bonds (distance) P-C4' energy: -94.558 flat angles C4'-P-C4' energy: -115.093 flat angles P-C4'-P energy: -67.221 tors. eta vs tors. theta energy: -116.991 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -1548.394757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.394757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.633380 (E_RNA) where: Base-Base interactions energy: -1114.780 where: short stacking energy: -463.188 Base-Backbone interact. energy: 6.795 local terms energy: -457.648587 where: bonds (distance) C4'-P energy: -92.014 bonds (distance) P-C4' energy: -86.700 flat angles C4'-P-C4' energy: -104.190 flat angles P-C4'-P energy: -67.567 tors. eta vs tors. theta energy: -107.178 Dist. restrs. and SS energy: 17.239 (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: 1 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -1495.849123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.849123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.541140 (E_RNA) where: Base-Base interactions energy: -1098.633 where: short stacking energy: -433.208 Base-Backbone interact. energy: -4.407 local terms energy: -422.500399 where: bonds (distance) C4'-P energy: -89.442 bonds (distance) P-C4' energy: -85.836 flat angles C4'-P-C4' energy: -104.514 flat angles P-C4'-P energy: -51.599 tors. eta vs tors. theta energy: -91.108 Dist. restrs. and SS energy: 29.692 (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: 2 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -1289.397861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.397861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.308937 (E_RNA) where: Base-Base interactions energy: -912.728 where: short stacking energy: -405.621 Base-Backbone interact. energy: -3.336 local terms energy: -401.245270 where: bonds (distance) C4'-P energy: -77.339 bonds (distance) P-C4' energy: -100.383 flat angles C4'-P-C4' energy: -95.218 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -80.009 Dist. restrs. and SS energy: 27.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1218.537524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.537524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.590641 (E_RNA) where: Base-Base interactions energy: -861.426 where: short stacking energy: -341.288 Base-Backbone interact. energy: -0.040 local terms energy: -373.125236 where: bonds (distance) C4'-P energy: -87.227 bonds (distance) P-C4' energy: -93.759 flat angles C4'-P-C4' energy: -72.301 flat angles P-C4'-P energy: -51.809 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 16.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1996.283374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.283374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.341049 (E_RNA) where: Base-Base interactions energy: -1436.149 where: short stacking energy: -601.134 Base-Backbone interact. energy: -0.979 local terms energy: -575.213291 where: bonds (distance) C4'-P energy: -123.237 bonds (distance) P-C4' energy: -97.824 flat angles C4'-P-C4' energy: -128.621 flat angles P-C4'-P energy: -84.072 tors. eta vs tors. theta energy: -141.460 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -1902.453139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.453139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.508128 (E_RNA) where: Base-Base interactions energy: -1356.408 where: short stacking energy: -595.116 Base-Backbone interact. energy: -1.147 local terms energy: -557.952833 where: bonds (distance) C4'-P energy: -109.424 bonds (distance) P-C4' energy: -108.630 flat angles C4'-P-C4' energy: -121.466 flat angles P-C4'-P energy: -73.261 tors. eta vs tors. theta energy: -145.172 Dist. restrs. and SS energy: 13.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -1806.431895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.431895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.140932 (E_RNA) where: Base-Base interactions energy: -1300.273 where: short stacking energy: -532.910 Base-Backbone interact. energy: -0.542 local terms energy: -514.326151 where: bonds (distance) C4'-P energy: -92.347 bonds (distance) P-C4' energy: -92.682 flat angles C4'-P-C4' energy: -116.044 flat angles P-C4'-P energy: -78.814 tors. eta vs tors. theta energy: -134.440 Dist. restrs. and SS energy: 8.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -1689.538356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.537842 (E_RNA) where: Base-Base interactions energy: -1215.383 where: short stacking energy: -495.213 Base-Backbone interact. energy: -0.412 local terms energy: -489.743054 where: bonds (distance) C4'-P energy: -91.847 bonds (distance) P-C4' energy: -94.384 flat angles C4'-P-C4' energy: -101.515 flat angles P-C4'-P energy: -81.910 tors. eta vs tors. theta energy: -120.088 Dist. restrs. and SS energy: 15.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -1535.093450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.093450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.255124 (E_RNA) where: Base-Base interactions energy: -1103.794 where: short stacking energy: -451.590 Base-Backbone interact. energy: -2.961 local terms energy: -461.500513 where: bonds (distance) C4'-P energy: -88.297 bonds (distance) P-C4' energy: -101.278 flat angles C4'-P-C4' energy: -102.981 flat angles P-C4'-P energy: -67.792 tors. eta vs tors. theta energy: -101.153 Dist. restrs. and SS energy: 33.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -1460.405555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.405555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.846068 (E_RNA) where: Base-Base interactions energy: -1071.184 where: short stacking energy: -451.884 Base-Backbone interact. energy: -0.426 local terms energy: -423.235681 where: bonds (distance) C4'-P energy: -77.457 bonds (distance) P-C4' energy: -97.416 flat angles C4'-P-C4' energy: -99.321 flat angles P-C4'-P energy: -60.209 tors. eta vs tors. theta energy: -88.833 Dist. restrs. and SS energy: 34.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -1329.585290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.585290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.314730 (E_RNA) where: Base-Base interactions energy: -921.853 where: short stacking energy: -382.614 Base-Backbone interact. energy: -0.607 local terms energy: -423.854900 where: bonds (distance) C4'-P energy: -83.055 bonds (distance) P-C4' energy: -95.707 flat angles C4'-P-C4' energy: -98.785 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -86.062 Dist. restrs. and SS energy: 16.729 (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: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1234.141590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.141590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.977669 (E_RNA) where: Base-Base interactions energy: -862.863 where: short stacking energy: -383.516 Base-Backbone interact. energy: -1.370 local terms energy: -406.744498 where: bonds (distance) C4'-P energy: -78.276 bonds (distance) P-C4' energy: -82.464 flat angles C4'-P-C4' energy: -105.694 flat angles P-C4'-P energy: -47.147 tors. eta vs tors. theta energy: -93.162 Dist. restrs. and SS energy: 36.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1971.693622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.693622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.825405 (E_RNA) where: Base-Base interactions energy: -1430.128 where: short stacking energy: -603.388 Base-Backbone interact. energy: 0.404 local terms energy: -556.101727 where: bonds (distance) C4'-P energy: -98.203 bonds (distance) P-C4' energy: -106.801 flat angles C4'-P-C4' energy: -130.060 flat angles P-C4'-P energy: -82.308 tors. eta vs tors. theta energy: -138.729 Dist. restrs. and SS energy: 14.132 (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: 6 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -1917.899772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.899772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.886222 (E_RNA) where: Base-Base interactions energy: -1402.409 where: short stacking energy: -605.822 Base-Backbone interact. energy: -1.488 local terms energy: -523.988889 where: bonds (distance) C4'-P energy: -92.104 bonds (distance) P-C4' energy: -102.068 flat angles C4'-P-C4' energy: -120.846 flat angles P-C4'-P energy: -72.165 tors. eta vs tors. theta energy: -136.806 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: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -1800.693497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.693497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.523861 (E_RNA) where: Base-Base interactions energy: -1293.818 where: short stacking energy: -537.463 Base-Backbone interact. energy: -2.921 local terms energy: -512.785142 where: bonds (distance) C4'-P energy: -108.627 bonds (distance) P-C4' energy: -94.539 flat angles C4'-P-C4' energy: -117.401 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -127.189 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: 5 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -1684.992852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.992852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.778408 (E_RNA) where: Base-Base interactions energy: -1211.869 where: short stacking energy: -492.950 Base-Backbone interact. energy: -1.922 local terms energy: -488.987406 where: bonds (distance) C4'-P energy: -93.776 bonds (distance) P-C4' energy: -104.578 flat angles C4'-P-C4' energy: -112.324 flat angles P-C4'-P energy: -68.430 tors. eta vs tors. theta energy: -109.879 Dist. restrs. and SS energy: 17.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -1594.950359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.950359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.119029 (E_RNA) where: Base-Base interactions energy: -1129.643 where: short stacking energy: -462.900 Base-Backbone interact. energy: -0.883 local terms energy: -487.592312 where: bonds (distance) C4'-P energy: -101.714 bonds (distance) P-C4' energy: -104.142 flat angles C4'-P-C4' energy: -102.956 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -118.115 Dist. restrs. and SS energy: 23.169 (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: 1 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -1530.929058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.929058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.824746 (E_RNA) where: Base-Base interactions energy: -1095.493 where: short stacking energy: -451.408 Base-Backbone interact. energy: 1.778 local terms energy: -464.109779 where: bonds (distance) C4'-P energy: -91.545 bonds (distance) P-C4' energy: -106.107 flat angles C4'-P-C4' energy: -102.441 flat angles P-C4'-P energy: -61.678 tors. eta vs tors. theta energy: -102.339 Dist. restrs. and SS energy: 26.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -1330.796016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.796016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.050943 (E_RNA) where: Base-Base interactions energy: -956.445 where: short stacking energy: -388.506 Base-Backbone interact. energy: -0.880 local terms energy: -391.726382 where: bonds (distance) C4'-P energy: -73.251 bonds (distance) P-C4' energy: -99.992 flat angles C4'-P-C4' energy: -99.106 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -69.994 Dist. restrs. and SS energy: 18.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1207.258232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.258232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.951088 (E_RNA) where: Base-Base interactions energy: -816.972 where: short stacking energy: -361.351 Base-Backbone interact. energy: -0.510 local terms energy: -418.468966 where: bonds (distance) C4'-P energy: -87.330 bonds (distance) P-C4' energy: -91.053 flat angles C4'-P-C4' energy: -108.923 flat angles P-C4'-P energy: -48.382 tors. eta vs tors. theta energy: -82.781 Dist. restrs. and SS energy: 28.693 (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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2009.544101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.544101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.071352 (E_RNA) where: Base-Base interactions energy: -1462.622 where: short stacking energy: -589.935 Base-Backbone interact. energy: -1.449 local terms energy: -558.001124 where: bonds (distance) C4'-P energy: -105.320 bonds (distance) P-C4' energy: -114.087 flat angles C4'-P-C4' energy: -119.420 flat angles P-C4'-P energy: -87.336 tors. eta vs tors. theta energy: -131.837 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: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -1960.526827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.526827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.059492 (E_RNA) where: Base-Base interactions energy: -1435.867 where: short stacking energy: -599.885 Base-Backbone interact. energy: -1.444 local terms energy: -530.748527 where: bonds (distance) C4'-P energy: -96.065 bonds (distance) P-C4' energy: -95.331 flat angles C4'-P-C4' energy: -128.238 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -143.038 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: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -1790.925838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.925838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.343149 (E_RNA) where: Base-Base interactions energy: -1295.199 where: short stacking energy: -556.203 Base-Backbone interact. energy: -2.200 local terms energy: -501.944291 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -109.856 flat angles C4'-P-C4' energy: -99.881 flat angles P-C4'-P energy: -60.279 tors. eta vs tors. theta energy: -133.339 Dist. restrs. and SS energy: 8.417 (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: 210 Temperature: 1.092857 Total energy: -1627.169608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.169608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.156728 (E_RNA) where: Base-Base interactions energy: -1170.828 where: short stacking energy: -487.439 Base-Backbone interact. energy: 1.987 local terms energy: -475.316205 where: bonds (distance) C4'-P energy: -89.089 bonds (distance) P-C4' energy: -101.430 flat angles C4'-P-C4' energy: -112.541 flat angles P-C4'-P energy: -59.000 tors. eta vs tors. theta energy: -113.256 Dist. restrs. and SS energy: 16.987 (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: 8 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -1646.376730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.376730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.621128 (E_RNA) where: Base-Base interactions energy: -1178.288 where: short stacking energy: -493.063 Base-Backbone interact. energy: -1.477 local terms energy: -485.856501 where: bonds (distance) C4'-P energy: -89.785 bonds (distance) P-C4' energy: -113.926 flat angles C4'-P-C4' energy: -110.467 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -116.484 Dist. restrs. and SS energy: 19.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -1493.820864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.820864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.930618 (E_RNA) where: Base-Base interactions energy: -1076.737 where: short stacking energy: -444.589 Base-Backbone interact. energy: -2.674 local terms energy: -442.519089 where: bonds (distance) C4'-P energy: -81.190 bonds (distance) P-C4' energy: -88.222 flat angles C4'-P-C4' energy: -105.948 flat angles P-C4'-P energy: -61.558 tors. eta vs tors. theta energy: -105.602 Dist. restrs. and SS energy: 28.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -1308.684915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.684915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.879302 (E_RNA) where: Base-Base interactions energy: -948.821 where: short stacking energy: -409.698 Base-Backbone interact. energy: -1.373 local terms energy: -384.684899 where: bonds (distance) C4'-P energy: -78.561 bonds (distance) P-C4' energy: -71.286 flat angles C4'-P-C4' energy: -92.822 flat angles P-C4'-P energy: -55.901 tors. eta vs tors. theta energy: -86.115 Dist. restrs. and SS energy: 26.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1241.506270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.506270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.615772 (E_RNA) where: Base-Base interactions energy: -883.877 where: short stacking energy: -380.104 Base-Backbone interact. energy: 3.580 local terms energy: -401.319305 where: bonds (distance) C4'-P energy: -95.754 bonds (distance) P-C4' energy: -99.644 flat angles C4'-P-C4' energy: -90.324 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 40.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2007.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.822202 (E_RNA) where: Base-Base interactions energy: -1451.723 where: short stacking energy: -590.221 Base-Backbone interact. energy: -1.205 local terms energy: -568.894811 where: bonds (distance) C4'-P energy: -111.702 bonds (distance) P-C4' energy: -103.100 flat angles C4'-P-C4' energy: -137.236 flat angles P-C4'-P energy: -78.664 tors. eta vs tors. theta energy: -138.192 Dist. restrs. and SS energy: 13.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -1927.187379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.187379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.240913 (E_RNA) where: Base-Base interactions energy: -1395.124 where: short stacking energy: -609.319 Base-Backbone interact. energy: -3.174 local terms energy: -537.943196 where: bonds (distance) C4'-P energy: -92.313 bonds (distance) P-C4' energy: -106.179 flat angles C4'-P-C4' energy: -121.997 flat angles P-C4'-P energy: -68.615 tors. eta vs tors. theta energy: -148.840 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -1782.903779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.903779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.396909 (E_RNA) where: Base-Base interactions energy: -1281.232 where: short stacking energy: -527.615 Base-Backbone interact. energy: -1.499 local terms energy: -509.665949 where: bonds (distance) C4'-P energy: -88.920 bonds (distance) P-C4' energy: -101.947 flat angles C4'-P-C4' energy: -107.356 flat angles P-C4'-P energy: -72.537 tors. eta vs tors. theta energy: -138.906 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -1743.390487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.390487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.428280 (E_RNA) where: Base-Base interactions energy: -1249.269 where: short stacking energy: -516.715 Base-Backbone interact. energy: -1.756 local terms energy: -505.402895 where: bonds (distance) C4'-P energy: -94.685 bonds (distance) P-C4' energy: -105.264 flat angles C4'-P-C4' energy: -117.821 flat angles P-C4'-P energy: -64.273 tors. eta vs tors. theta energy: -123.360 Dist. restrs. and SS energy: 13.038 (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: 5 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -1580.504685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.504685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.469045 (E_RNA) where: Base-Base interactions energy: -1139.393 where: short stacking energy: -475.517 Base-Backbone interact. energy: -0.244 local terms energy: -457.831697 where: bonds (distance) C4'-P energy: -91.753 bonds (distance) P-C4' energy: -109.967 flat angles C4'-P-C4' energy: -99.115 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -103.158 Dist. restrs. and SS energy: 16.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -1439.498687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.498687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.033146 (E_RNA) where: Base-Base interactions energy: -1015.618 where: short stacking energy: -421.706 Base-Backbone interact. energy: -2.019 local terms energy: -449.395926 where: bonds (distance) C4'-P energy: -83.980 bonds (distance) P-C4' energy: -94.846 flat angles C4'-P-C4' energy: -105.834 flat angles P-C4'-P energy: -60.872 tors. eta vs tors. theta energy: -103.863 Dist. restrs. and SS energy: 27.534 (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: 3 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -1305.691879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.691879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.450690 (E_RNA) where: Base-Base interactions energy: -905.038 where: short stacking energy: -381.317 Base-Backbone interact. energy: -0.470 local terms energy: -420.942656 where: bonds (distance) C4'-P energy: -95.596 bonds (distance) P-C4' energy: -84.159 flat angles C4'-P-C4' energy: -104.838 flat angles P-C4'-P energy: -62.104 tors. eta vs tors. theta energy: -74.246 Dist. restrs. and SS energy: 20.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1301.556109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.556109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.436076 (E_RNA) where: Base-Base interactions energy: -935.297 where: short stacking energy: -404.404 Base-Backbone interact. energy: -0.379 local terms energy: -397.760315 where: bonds (distance) C4'-P energy: -84.682 bonds (distance) P-C4' energy: -86.549 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -48.029 tors. eta vs tors. theta energy: -88.024 Dist. restrs. and SS energy: 31.880 (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: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2005.742500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.742500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.666638 (E_RNA) where: Base-Base interactions energy: -1445.544 where: short stacking energy: -602.857 Base-Backbone interact. energy: -1.075 local terms energy: -574.047380 where: bonds (distance) C4'-P energy: -104.571 bonds (distance) P-C4' energy: -111.212 flat angles C4'-P-C4' energy: -131.974 flat angles P-C4'-P energy: -85.386 tors. eta vs tors. theta energy: -140.905 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -1937.981855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.981855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.476381 (E_RNA) where: Base-Base interactions energy: -1399.634 where: short stacking energy: -591.063 Base-Backbone interact. energy: -2.210 local terms energy: -544.632336 where: bonds (distance) C4'-P energy: -95.006 bonds (distance) P-C4' energy: -109.374 flat angles C4'-P-C4' energy: -126.075 flat angles P-C4'-P energy: -66.791 tors. eta vs tors. theta energy: -147.386 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: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -1790.058108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.058108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.612289 (E_RNA) where: Base-Base interactions energy: -1280.118 where: short stacking energy: -536.713 Base-Backbone interact. energy: -2.834 local terms energy: -519.660626 where: bonds (distance) C4'-P energy: -98.340 bonds (distance) P-C4' energy: -94.578 flat angles C4'-P-C4' energy: -116.915 flat angles P-C4'-P energy: -72.449 tors. eta vs tors. theta energy: -137.379 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -1702.048071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.048071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.213651 (E_RNA) where: Base-Base interactions energy: -1225.634 where: short stacking energy: -519.481 Base-Backbone interact. energy: -6.047 local terms energy: -484.532749 where: bonds (distance) C4'-P energy: -87.909 bonds (distance) P-C4' energy: -93.638 flat angles C4'-P-C4' energy: -115.427 flat angles P-C4'-P energy: -64.807 tors. eta vs tors. theta energy: -122.752 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -1631.847204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.847204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.055062 (E_RNA) where: Base-Base interactions energy: -1165.867 where: short stacking energy: -470.340 Base-Backbone interact. energy: 0.904 local terms energy: -485.091992 where: bonds (distance) C4'-P energy: -103.365 bonds (distance) P-C4' energy: -104.366 flat angles C4'-P-C4' energy: -102.768 flat angles P-C4'-P energy: -70.484 tors. eta vs tors. theta energy: -104.110 Dist. restrs. and SS energy: 18.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -1469.528386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.528386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.002469 (E_RNA) where: Base-Base interactions energy: -1048.258 where: short stacking energy: -445.943 Base-Backbone interact. energy: -1.488 local terms energy: -449.255942 where: bonds (distance) C4'-P energy: -99.508 bonds (distance) P-C4' energy: -90.007 flat angles C4'-P-C4' energy: -107.224 flat angles P-C4'-P energy: -60.499 tors. eta vs tors. theta energy: -92.018 Dist. restrs. and SS energy: 29.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -1368.431243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.431243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.882125 (E_RNA) where: Base-Base interactions energy: -979.805 where: short stacking energy: -429.406 Base-Backbone interact. energy: -0.772 local terms energy: -413.304503 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -95.586 flat angles C4'-P-C4' energy: -96.842 flat angles P-C4'-P energy: -58.759 tors. eta vs tors. theta energy: -89.922 Dist. restrs. and SS energy: 25.451 (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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1286.888798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.888798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.853300 (E_RNA) where: Base-Base interactions energy: -935.383 where: short stacking energy: -408.404 Base-Backbone interact. energy: -0.357 local terms energy: -390.113548 where: bonds (distance) C4'-P energy: -79.298 bonds (distance) P-C4' energy: -94.330 flat angles C4'-P-C4' energy: -80.969 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: 38.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1999.387854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.387854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.417678 (E_RNA) where: Base-Base interactions energy: -1436.919 where: short stacking energy: -592.749 Base-Backbone interact. energy: -1.154 local terms energy: -574.344143 where: bonds (distance) C4'-P energy: -110.980 bonds (distance) P-C4' energy: -103.293 flat angles C4'-P-C4' energy: -130.691 flat angles P-C4'-P energy: -87.824 tors. eta vs tors. theta energy: -141.557 Dist. restrs. and SS energy: 13.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -1957.840229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.840229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.594332 (E_RNA) where: Base-Base interactions energy: -1412.061 where: short stacking energy: -585.360 Base-Backbone interact. energy: -2.161 local terms energy: -553.373143 where: bonds (distance) C4'-P energy: -109.804 bonds (distance) P-C4' energy: -117.094 flat angles C4'-P-C4' energy: -116.840 flat angles P-C4'-P energy: -69.481 tors. eta vs tors. theta energy: -140.154 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -1796.295808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.295808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.179774 (E_RNA) where: Base-Base interactions energy: -1290.903 where: short stacking energy: -542.859 Base-Backbone interact. energy: -1.662 local terms energy: -515.615068 where: bonds (distance) C4'-P energy: -101.328 bonds (distance) P-C4' energy: -98.701 flat angles C4'-P-C4' energy: -108.186 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -133.905 Dist. restrs. and SS energy: 11.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -1674.472288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.472288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.998271 (E_RNA) where: Base-Base interactions energy: -1219.104 where: short stacking energy: -512.484 Base-Backbone interact. energy: -2.359 local terms energy: -466.535032 where: bonds (distance) C4'-P energy: -84.965 bonds (distance) P-C4' energy: -96.390 flat angles C4'-P-C4' energy: -103.274 flat angles P-C4'-P energy: -60.180 tors. eta vs tors. theta energy: -121.726 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: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -1620.292130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.292130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.930506 (E_RNA) where: Base-Base interactions energy: -1145.538 where: short stacking energy: -446.475 Base-Backbone interact. energy: -2.781 local terms energy: -488.611384 where: bonds (distance) C4'-P energy: -112.845 bonds (distance) P-C4' energy: -95.109 flat angles C4'-P-C4' energy: -105.008 flat angles P-C4'-P energy: -63.745 tors. eta vs tors. theta energy: -111.903 Dist. restrs. and SS energy: 16.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -1522.346749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.346749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.709506 (E_RNA) where: Base-Base interactions energy: -1076.925 where: short stacking energy: -466.924 Base-Backbone interact. energy: -0.829 local terms energy: -474.955197 where: bonds (distance) C4'-P energy: -97.615 bonds (distance) P-C4' energy: -101.887 flat angles C4'-P-C4' energy: -118.283 flat angles P-C4'-P energy: -59.083 tors. eta vs tors. theta energy: -98.087 Dist. restrs. and SS energy: 30.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -1331.008486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.008486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.087503 (E_RNA) where: Base-Base interactions energy: -938.461 where: short stacking energy: -408.364 Base-Backbone interact. energy: 3.084 local terms energy: -414.710841 where: bonds (distance) C4'-P energy: -87.740 bonds (distance) P-C4' energy: -95.622 flat angles C4'-P-C4' energy: -85.101 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -92.792 Dist. restrs. and SS energy: 19.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1284.685479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.685479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.786298 (E_RNA) where: Base-Base interactions energy: -901.948 where: short stacking energy: -380.834 Base-Backbone interact. energy: -1.551 local terms energy: -407.287299 where: bonds (distance) C4'-P energy: -80.269 bonds (distance) P-C4' energy: -94.570 flat angles C4'-P-C4' energy: -87.081 flat angles P-C4'-P energy: -74.457 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: 26.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2000.400686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.400686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.398712 (E_RNA) where: Base-Base interactions energy: -1441.878 where: short stacking energy: -612.276 Base-Backbone interact. energy: -4.231 local terms energy: -560.289713 where: bonds (distance) C4'-P energy: -104.301 bonds (distance) P-C4' energy: -102.972 flat angles C4'-P-C4' energy: -125.253 flat angles P-C4'-P energy: -78.126 tors. eta vs tors. theta energy: -149.637 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -1963.264034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.264034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.497278 (E_RNA) where: Base-Base interactions energy: -1425.036 where: short stacking energy: -591.098 Base-Backbone interact. energy: 0.259 local terms energy: -551.720342 where: bonds (distance) C4'-P energy: -106.544 bonds (distance) P-C4' energy: -106.381 flat angles C4'-P-C4' energy: -125.800 flat angles P-C4'-P energy: -77.233 tors. eta vs tors. theta energy: -135.761 Dist. restrs. and SS energy: 13.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -1781.775551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.775551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.588427 (E_RNA) where: Base-Base interactions energy: -1271.660 where: short stacking energy: -550.302 Base-Backbone interact. energy: -2.502 local terms energy: -517.426426 where: bonds (distance) C4'-P energy: -109.480 bonds (distance) P-C4' energy: -91.486 flat angles C4'-P-C4' energy: -106.716 flat angles P-C4'-P energy: -80.131 tors. eta vs tors. theta energy: -129.613 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -1648.516109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.516109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.271506 (E_RNA) where: Base-Base interactions energy: -1190.307 where: short stacking energy: -476.961 Base-Backbone interact. energy: -2.964 local terms energy: -469.000834 where: bonds (distance) C4'-P energy: -98.059 bonds (distance) P-C4' energy: -99.530 flat angles C4'-P-C4' energy: -107.539 flat angles P-C4'-P energy: -60.557 tors. eta vs tors. theta energy: -103.315 Dist. restrs. and SS energy: 13.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -1602.927876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.927876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.139699 (E_RNA) where: Base-Base interactions energy: -1145.176 where: short stacking energy: -481.586 Base-Backbone interact. energy: 0.906 local terms energy: -478.869493 where: bonds (distance) C4'-P energy: -100.324 bonds (distance) P-C4' energy: -99.713 flat angles C4'-P-C4' energy: -96.511 flat angles P-C4'-P energy: -65.743 tors. eta vs tors. theta energy: -116.578 Dist. restrs. and SS energy: 20.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -1490.097900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.097900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.764563 (E_RNA) where: Base-Base interactions energy: -1083.547 where: short stacking energy: -453.478 Base-Backbone interact. energy: 0.996 local terms energy: -434.213311 where: bonds (distance) C4'-P energy: -106.289 bonds (distance) P-C4' energy: -82.094 flat angles C4'-P-C4' energy: -98.085 flat angles P-C4'-P energy: -57.005 tors. eta vs tors. theta energy: -90.741 Dist. restrs. and SS energy: 26.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -1356.918972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.918972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.276750 (E_RNA) where: Base-Base interactions energy: -958.184 where: short stacking energy: -397.227 Base-Backbone interact. energy: -1.981 local terms energy: -417.112616 where: bonds (distance) C4'-P energy: -89.044 bonds (distance) P-C4' energy: -95.196 flat angles C4'-P-C4' energy: -99.518 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -80.718 Dist. restrs. and SS energy: 20.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1297.189833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.189833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.381732 (E_RNA) where: Base-Base interactions energy: -953.260 where: short stacking energy: -404.070 Base-Backbone interact. energy: -4.272 local terms energy: -366.849780 where: bonds (distance) C4'-P energy: -68.756 bonds (distance) P-C4' energy: -86.886 flat angles C4'-P-C4' energy: -83.391 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -98.172 Dist. restrs. and SS energy: 27.192 (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: 215 Temperature: 0.900000 Total energy: -2002.128239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.128239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.117338 (E_RNA) where: Base-Base interactions energy: -1430.468 where: short stacking energy: -627.933 Base-Backbone interact. energy: -2.001 local terms energy: -576.648443 where: bonds (distance) C4'-P energy: -112.176 bonds (distance) P-C4' energy: -107.048 flat angles C4'-P-C4' energy: -129.807 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: -149.173 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -1926.589312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.589312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.981844 (E_RNA) where: Base-Base interactions energy: -1390.159 where: short stacking energy: -567.769 Base-Backbone interact. energy: -0.340 local terms energy: -548.482240 where: bonds (distance) C4'-P energy: -102.181 bonds (distance) P-C4' energy: -113.247 flat angles C4'-P-C4' energy: -121.331 flat angles P-C4'-P energy: -74.193 tors. eta vs tors. theta energy: -137.530 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: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -1786.585311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.585311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.400016 (E_RNA) where: Base-Base interactions energy: -1266.584 where: short stacking energy: -522.908 Base-Backbone interact. energy: -4.450 local terms energy: -525.365749 where: bonds (distance) C4'-P energy: -114.615 bonds (distance) P-C4' energy: -104.128 flat angles C4'-P-C4' energy: -107.567 flat angles P-C4'-P energy: -67.231 tors. eta vs tors. theta energy: -131.825 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -1681.802450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.802450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.020042 (E_RNA) where: Base-Base interactions energy: -1199.389 where: short stacking energy: -492.717 Base-Backbone interact. energy: -4.050 local terms energy: -492.581163 where: bonds (distance) C4'-P energy: -107.218 bonds (distance) P-C4' energy: -94.868 flat angles C4'-P-C4' energy: -106.651 flat angles P-C4'-P energy: -68.664 tors. eta vs tors. theta energy: -115.180 Dist. restrs. and SS energy: 14.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -1602.176548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.176548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.166029 (E_RNA) where: Base-Base interactions energy: -1150.064 where: short stacking energy: -470.732 Base-Backbone interact. energy: -0.842 local terms energy: -467.259979 where: bonds (distance) C4'-P energy: -93.897 bonds (distance) P-C4' energy: -95.683 flat angles C4'-P-C4' energy: -108.187 flat angles P-C4'-P energy: -62.219 tors. eta vs tors. theta energy: -107.274 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: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -1515.082194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.082194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.170096 (E_RNA) where: Base-Base interactions energy: -1092.979 where: short stacking energy: -467.047 Base-Backbone interact. energy: 1.329 local terms energy: -445.520127 where: bonds (distance) C4'-P energy: -86.796 bonds (distance) P-C4' energy: -88.299 flat angles C4'-P-C4' energy: -106.618 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -103.610 Dist. restrs. and SS energy: 22.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -1373.987399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.987399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.993753 (E_RNA) where: Base-Base interactions energy: -985.365 where: short stacking energy: -403.996 Base-Backbone interact. energy: 0.757 local terms energy: -404.385472 where: bonds (distance) C4'-P energy: -74.704 bonds (distance) P-C4' energy: -100.672 flat angles C4'-P-C4' energy: -96.317 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -91.082 Dist. restrs. and SS energy: 15.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1276.937714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.937714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.673936 (E_RNA) where: Base-Base interactions energy: -930.474 where: short stacking energy: -408.842 Base-Backbone interact. energy: -0.807 local terms energy: -377.392540 where: bonds (distance) C4'-P energy: -90.232 bonds (distance) P-C4' energy: -75.057 flat angles C4'-P-C4' energy: -91.646 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -82.196 Dist. restrs. and SS energy: 31.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2013.961476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.961476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.469599 (E_RNA) where: Base-Base interactions energy: -1442.004 where: short stacking energy: -614.382 Base-Backbone interact. energy: -3.281 local terms energy: -577.184713 where: bonds (distance) C4'-P energy: -116.334 bonds (distance) P-C4' energy: -111.627 flat angles C4'-P-C4' energy: -117.838 flat angles P-C4'-P energy: -74.403 tors. eta vs tors. theta energy: -156.983 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -1934.039698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.039698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.991463 (E_RNA) where: Base-Base interactions energy: -1397.601 where: short stacking energy: -562.795 Base-Backbone interact. energy: -1.623 local terms energy: -547.767604 where: bonds (distance) C4'-P energy: -96.823 bonds (distance) P-C4' energy: -117.863 flat angles C4'-P-C4' energy: -122.039 flat angles P-C4'-P energy: -75.915 tors. eta vs tors. theta energy: -135.127 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: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -1814.363279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.363279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.706209 (E_RNA) where: Base-Base interactions energy: -1275.898 where: short stacking energy: -555.489 Base-Backbone interact. energy: -2.392 local terms energy: -546.415696 where: bonds (distance) C4'-P energy: -96.027 bonds (distance) P-C4' energy: -115.170 flat angles C4'-P-C4' energy: -109.122 flat angles P-C4'-P energy: -81.225 tors. eta vs tors. theta energy: -144.872 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -1649.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.062168 (E_RNA) where: Base-Base interactions energy: -1184.362 where: short stacking energy: -491.232 Base-Backbone interact. energy: -0.980 local terms energy: -482.719995 where: bonds (distance) C4'-P energy: -82.460 bonds (distance) P-C4' energy: -108.115 flat angles C4'-P-C4' energy: -117.166 flat angles P-C4'-P energy: -64.349 tors. eta vs tors. theta energy: -110.630 Dist. restrs. and SS energy: 18.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -1543.292691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.292691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.665538 (E_RNA) where: Base-Base interactions energy: -1085.150 where: short stacking energy: -451.826 Base-Backbone interact. energy: -0.421 local terms energy: -486.094792 where: bonds (distance) C4'-P energy: -90.694 bonds (distance) P-C4' energy: -109.621 flat angles C4'-P-C4' energy: -106.610 flat angles P-C4'-P energy: -78.117 tors. eta vs tors. theta energy: -101.053 Dist. restrs. and SS energy: 28.373 (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: 216 Temperature: 1.221429 Total energy: -1553.612006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.612006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.848313 (E_RNA) where: Base-Base interactions energy: -1127.563 where: short stacking energy: -486.402 Base-Backbone interact. energy: -0.986 local terms energy: -443.298705 where: bonds (distance) C4'-P energy: -94.076 bonds (distance) P-C4' energy: -94.400 flat angles C4'-P-C4' energy: -86.922 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -110.766 Dist. restrs. and SS energy: 18.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -1373.766154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.766154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.064383 (E_RNA) where: Base-Base interactions energy: -988.570 where: short stacking energy: -392.051 Base-Backbone interact. energy: -3.992 local terms energy: -390.501551 where: bonds (distance) C4'-P energy: -85.351 bonds (distance) P-C4' energy: -85.618 flat angles C4'-P-C4' energy: -94.865 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -78.511 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1235.696131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.696131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.527314 (E_RNA) where: Base-Base interactions energy: -888.407 where: short stacking energy: -394.386 Base-Backbone interact. energy: -1.926 local terms energy: -374.194524 where: bonds (distance) C4'-P energy: -75.319 bonds (distance) P-C4' energy: -85.621 flat angles C4'-P-C4' energy: -89.446 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -86.750 Dist. restrs. and SS energy: 28.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1976.336536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.336536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.528217 (E_RNA) where: Base-Base interactions energy: -1412.303 where: short stacking energy: -598.702 Base-Backbone interact. energy: -3.038 local terms energy: -569.186976 where: bonds (distance) C4'-P energy: -114.793 bonds (distance) P-C4' energy: -114.719 flat angles C4'-P-C4' energy: -118.456 flat angles P-C4'-P energy: -70.336 tors. eta vs tors. theta energy: -150.883 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -1922.834628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.834628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.437172 (E_RNA) where: Base-Base interactions energy: -1380.165 where: short stacking energy: -561.866 Base-Backbone interact. energy: -0.919 local terms energy: -555.352823 where: bonds (distance) C4'-P energy: -109.212 bonds (distance) P-C4' energy: -109.587 flat angles C4'-P-C4' energy: -127.792 flat angles P-C4'-P energy: -71.061 tors. eta vs tors. theta energy: -137.701 Dist. restrs. and SS energy: 13.603 (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: 4 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -1842.555696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.555696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.141201 (E_RNA) where: Base-Base interactions energy: -1294.177 where: short stacking energy: -547.564 Base-Backbone interact. energy: -3.856 local terms energy: -558.108162 where: bonds (distance) C4'-P energy: -114.845 bonds (distance) P-C4' energy: -105.919 flat angles C4'-P-C4' energy: -118.413 flat angles P-C4'-P energy: -71.983 tors. eta vs tors. theta energy: -146.948 Dist. restrs. and SS energy: 13.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -1670.975968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.975968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.247331 (E_RNA) where: Base-Base interactions energy: -1186.143 where: short stacking energy: -490.028 Base-Backbone interact. energy: -1.427 local terms energy: -497.676829 where: bonds (distance) C4'-P energy: -90.334 bonds (distance) P-C4' energy: -97.674 flat angles C4'-P-C4' energy: -120.265 flat angles P-C4'-P energy: -72.120 tors. eta vs tors. theta energy: -117.284 Dist. restrs. and SS energy: 14.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -1547.730546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.730546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.417390 (E_RNA) where: Base-Base interactions energy: -1090.036 where: short stacking energy: -478.785 Base-Backbone interact. energy: -3.275 local terms energy: -484.106490 where: bonds (distance) C4'-P energy: -84.151 bonds (distance) P-C4' energy: -104.722 flat angles C4'-P-C4' energy: -111.081 flat angles P-C4'-P energy: -65.924 tors. eta vs tors. theta energy: -118.228 Dist. restrs. and SS energy: 29.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -1543.402155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.402155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.008593 (E_RNA) where: Base-Base interactions energy: -1105.982 where: short stacking energy: -454.508 Base-Backbone interact. energy: -0.940 local terms energy: -460.086262 where: bonds (distance) C4'-P energy: -89.623 bonds (distance) P-C4' energy: -95.684 flat angles C4'-P-C4' energy: -100.630 flat angles P-C4'-P energy: -76.376 tors. eta vs tors. theta energy: -97.774 Dist. restrs. and SS energy: 23.606 (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: 3 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -1377.049192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.049192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.355020 (E_RNA) where: Base-Base interactions energy: -982.528 where: short stacking energy: -405.265 Base-Backbone interact. energy: -2.170 local terms energy: -403.657207 where: bonds (distance) C4'-P energy: -87.829 bonds (distance) P-C4' energy: -97.413 flat angles C4'-P-C4' energy: -95.230 flat angles P-C4'-P energy: -47.948 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1233.001701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.001701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.260462 (E_RNA) where: Base-Base interactions energy: -882.665 where: short stacking energy: -375.723 Base-Backbone interact. energy: -2.896 local terms energy: -374.699726 where: bonds (distance) C4'-P energy: -84.078 bonds (distance) P-C4' energy: -90.645 flat angles C4'-P-C4' energy: -90.478 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: 27.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1992.890738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.890738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.610827 (E_RNA) where: Base-Base interactions energy: -1428.993 where: short stacking energy: -603.582 Base-Backbone interact. energy: -1.631 local terms energy: -572.987346 where: bonds (distance) C4'-P energy: -111.535 bonds (distance) P-C4' energy: -109.968 flat angles C4'-P-C4' energy: -129.873 flat angles P-C4'-P energy: -69.649 tors. eta vs tors. theta energy: -151.962 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -1905.251496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.251496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.295207 (E_RNA) where: Base-Base interactions energy: -1369.852 where: short stacking energy: -562.243 Base-Backbone interact. energy: 1.907 local terms energy: -553.350638 where: bonds (distance) C4'-P energy: -104.697 bonds (distance) P-C4' energy: -108.342 flat angles C4'-P-C4' energy: -122.650 flat angles P-C4'-P energy: -80.840 tors. eta vs tors. theta energy: -136.821 Dist. restrs. and SS energy: 16.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -1813.354065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.354065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.289027 (E_RNA) where: Base-Base interactions energy: -1299.184 where: short stacking energy: -546.746 Base-Backbone interact. energy: -4.842 local terms energy: -520.263026 where: bonds (distance) C4'-P energy: -86.503 bonds (distance) P-C4' energy: -107.382 flat angles C4'-P-C4' energy: -117.112 flat angles P-C4'-P energy: -69.681 tors. eta vs tors. theta energy: -139.585 Dist. restrs. and SS energy: 10.935 (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: 218 Temperature: 1.092857 Total energy: -1683.872381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.872381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.022710 (E_RNA) where: Base-Base interactions energy: -1216.331 where: short stacking energy: -506.045 Base-Backbone interact. energy: -1.529 local terms energy: -478.161949 where: bonds (distance) C4'-P energy: -85.037 bonds (distance) P-C4' energy: -102.200 flat angles C4'-P-C4' energy: -109.582 flat angles P-C4'-P energy: -80.447 tors. eta vs tors. theta energy: -100.896 Dist. restrs. and SS energy: 12.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -1595.198101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.198101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.956171 (E_RNA) where: Base-Base interactions energy: -1128.314 where: short stacking energy: -447.184 Base-Backbone interact. energy: -0.556 local terms energy: -483.085657 where: bonds (distance) C4'-P energy: -111.024 bonds (distance) P-C4' energy: -108.077 flat angles C4'-P-C4' energy: -110.444 flat angles P-C4'-P energy: -46.818 tors. eta vs tors. theta energy: -106.723 Dist. restrs. and SS energy: 16.758 (S_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: 218 Temperature: 1.221429 Total energy: -1455.047481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.047481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.712630 (E_RNA) where: Base-Base interactions energy: -1058.522 where: short stacking energy: -438.089 Base-Backbone interact. energy: -0.071 local terms energy: -425.119452 where: bonds (distance) C4'-P energy: -87.229 bonds (distance) P-C4' energy: -91.037 flat angles C4'-P-C4' energy: -96.515 flat angles P-C4'-P energy: -50.105 tors. eta vs tors. theta energy: -100.233 Dist. restrs. and SS energy: 28.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -1310.792153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.792153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.744457 (E_RNA) where: Base-Base interactions energy: -944.612 where: short stacking energy: -378.723 Base-Backbone interact. energy: -1.338 local terms energy: -375.794597 where: bonds (distance) C4'-P energy: -76.304 bonds (distance) P-C4' energy: -99.130 flat angles C4'-P-C4' energy: -83.533 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1255.627407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.627407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.585416 (E_RNA) where: Base-Base interactions energy: -886.785 where: short stacking energy: -382.501 Base-Backbone interact. energy: 0.604 local terms energy: -394.404105 where: bonds (distance) C4'-P energy: -98.090 bonds (distance) P-C4' energy: -97.100 flat angles C4'-P-C4' energy: -89.051 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: 24.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2008.211122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.211122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.748993 (E_RNA) where: Base-Base interactions energy: -1435.090 where: short stacking energy: -610.018 Base-Backbone interact. energy: -1.812 local terms energy: -577.847098 where: bonds (distance) C4'-P energy: -116.839 bonds (distance) P-C4' energy: -114.518 flat angles C4'-P-C4' energy: -120.899 flat angles P-C4'-P energy: -80.670 tors. eta vs tors. theta energy: -144.920 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -1922.193768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.193768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.710880 (E_RNA) where: Base-Base interactions energy: -1385.864 where: short stacking energy: -566.769 Base-Backbone interact. energy: -0.550 local terms energy: -551.297110 where: bonds (distance) C4'-P energy: -112.764 bonds (distance) P-C4' energy: -120.873 flat angles C4'-P-C4' energy: -118.703 flat angles P-C4'-P energy: -61.102 tors. eta vs tors. theta energy: -137.856 Dist. restrs. and SS energy: 15.517 (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: 4 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -1779.353737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.353737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.984944 (E_RNA) where: Base-Base interactions energy: -1268.551 where: short stacking energy: -511.263 Base-Backbone interact. energy: -6.440 local terms energy: -514.994202 where: bonds (distance) C4'-P energy: -104.923 bonds (distance) P-C4' energy: -89.725 flat angles C4'-P-C4' energy: -114.664 flat angles P-C4'-P energy: -75.650 tors. eta vs tors. theta energy: -130.031 Dist. restrs. and SS energy: 10.631 (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: 219 Temperature: 1.092857 Total energy: -1716.713762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.713762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.191233 (E_RNA) where: Base-Base interactions energy: -1235.657 where: short stacking energy: -516.069 Base-Backbone interact. energy: 3.293 local terms energy: -499.826920 where: bonds (distance) C4'-P energy: -96.733 bonds (distance) P-C4' energy: -96.528 flat angles C4'-P-C4' energy: -115.868 flat angles P-C4'-P energy: -74.104 tors. eta vs tors. theta energy: -116.594 Dist. restrs. and SS energy: 15.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -1631.621414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.621414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.474950 (E_RNA) where: Base-Base interactions energy: -1158.314 where: short stacking energy: -470.008 Base-Backbone interact. energy: -5.383 local terms energy: -481.778344 where: bonds (distance) C4'-P energy: -107.429 bonds (distance) P-C4' energy: -81.220 flat angles C4'-P-C4' energy: -108.104 flat angles P-C4'-P energy: -69.463 tors. eta vs tors. theta energy: -115.562 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: 1 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -1466.999275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.999275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.447384 (E_RNA) where: Base-Base interactions energy: -1054.745 where: short stacking energy: -451.457 Base-Backbone interact. energy: -2.234 local terms energy: -436.468944 where: bonds (distance) C4'-P energy: -76.902 bonds (distance) P-C4' energy: -94.642 flat angles C4'-P-C4' energy: -99.912 flat angles P-C4'-P energy: -66.287 tors. eta vs tors. theta energy: -98.726 Dist. restrs. and SS energy: 26.448 (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: 3 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -1378.204766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.204766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.087760 (E_RNA) where: Base-Base interactions energy: -987.229 where: short stacking energy: -403.500 Base-Backbone interact. energy: 4.998 local terms energy: -408.856718 where: bonds (distance) C4'-P energy: -95.561 bonds (distance) P-C4' energy: -92.380 flat angles C4'-P-C4' energy: -98.512 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -77.929 Dist. restrs. and SS energy: 12.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1247.936368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.936368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.731488 (E_RNA) where: Base-Base interactions energy: -878.975 where: short stacking energy: -364.471 Base-Backbone interact. energy: 5.880 local terms energy: -399.635989 where: bonds (distance) C4'-P energy: -80.463 bonds (distance) P-C4' energy: -101.378 flat angles C4'-P-C4' energy: -86.479 flat angles P-C4'-P energy: -56.546 tors. eta vs tors. theta energy: -74.770 Dist. restrs. and SS energy: 24.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1986.282065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.282065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.075062 (E_RNA) where: Base-Base interactions energy: -1421.588 where: short stacking energy: -598.708 Base-Backbone interact. energy: -1.641 local terms energy: -572.845617 where: bonds (distance) C4'-P energy: -123.425 bonds (distance) P-C4' energy: -111.365 flat angles C4'-P-C4' energy: -115.870 flat angles P-C4'-P energy: -78.717 tors. eta vs tors. theta energy: -143.469 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -1894.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.432607 (E_RNA) where: Base-Base interactions energy: -1376.477 where: short stacking energy: -576.144 Base-Backbone interact. energy: 2.077 local terms energy: -535.033074 where: bonds (distance) C4'-P energy: -103.916 bonds (distance) P-C4' energy: -118.284 flat angles C4'-P-C4' energy: -110.111 flat angles P-C4'-P energy: -70.132 tors. eta vs tors. theta energy: -132.590 Dist. restrs. and SS energy: 14.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -1801.264570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.264570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.852433 (E_RNA) where: Base-Base interactions energy: -1269.042 where: short stacking energy: -537.432 Base-Backbone interact. energy: 1.095 local terms energy: -541.905324 where: bonds (distance) C4'-P energy: -111.178 bonds (distance) P-C4' energy: -103.439 flat angles C4'-P-C4' energy: -116.326 flat angles P-C4'-P energy: -76.984 tors. eta vs tors. theta energy: -133.979 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: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -1701.693542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.693542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.197347 (E_RNA) where: Base-Base interactions energy: -1205.378 where: short stacking energy: -488.149 Base-Backbone interact. energy: -2.829 local terms energy: -508.990201 where: bonds (distance) C4'-P energy: -86.405 bonds (distance) P-C4' energy: -104.430 flat angles C4'-P-C4' energy: -117.354 flat angles P-C4'-P energy: -77.935 tors. eta vs tors. theta energy: -122.865 Dist. restrs. and SS energy: 15.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -1603.417200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.417200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.656826 (E_RNA) where: Base-Base interactions energy: -1133.586 where: short stacking energy: -478.549 Base-Backbone interact. energy: 2.739 local terms energy: -487.810037 where: bonds (distance) C4'-P energy: -96.790 bonds (distance) P-C4' energy: -121.404 flat angles C4'-P-C4' energy: -110.430 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -99.661 Dist. restrs. and SS energy: 15.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -1450.796043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.796043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.643163 (E_RNA) where: Base-Base interactions energy: -1049.293 where: short stacking energy: -456.514 Base-Backbone interact. energy: 2.390 local terms energy: -429.740049 where: bonds (distance) C4'-P energy: -62.627 bonds (distance) P-C4' energy: -86.755 flat angles C4'-P-C4' energy: -115.751 flat angles P-C4'-P energy: -64.487 tors. eta vs tors. theta energy: -100.120 Dist. restrs. and SS energy: 25.847 (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: 3 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -1355.975376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.975376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.201168 (E_RNA) where: Base-Base interactions energy: -977.478 where: short stacking energy: -414.852 Base-Backbone interact. energy: -0.186 local terms energy: -398.536829 where: bonds (distance) C4'-P energy: -84.417 bonds (distance) P-C4' energy: -83.723 flat angles C4'-P-C4' energy: -100.692 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: 20.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1167.086409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.086409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.647199 (E_RNA) where: Base-Base interactions energy: -810.532 where: short stacking energy: -343.069 Base-Backbone interact. energy: -2.002 local terms energy: -384.112670 where: bonds (distance) C4'-P energy: -96.311 bonds (distance) P-C4' energy: -104.344 flat angles C4'-P-C4' energy: -85.348 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 29.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1955.878434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.878434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.243382 (E_RNA) where: Base-Base interactions energy: -1391.888 where: short stacking energy: -585.545 Base-Backbone interact. energy: -2.699 local terms energy: -568.656325 where: bonds (distance) C4'-P energy: -110.635 bonds (distance) P-C4' energy: -110.144 flat angles C4'-P-C4' energy: -120.335 flat angles P-C4'-P energy: -83.374 tors. eta vs tors. theta energy: -144.167 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -1899.386331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.386331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.388253 (E_RNA) where: Base-Base interactions energy: -1361.929 where: short stacking energy: -562.948 Base-Backbone interact. energy: 0.401 local terms energy: -553.860176 where: bonds (distance) C4'-P energy: -88.990 bonds (distance) P-C4' energy: -127.030 flat angles C4'-P-C4' energy: -119.409 flat angles P-C4'-P energy: -79.195 tors. eta vs tors. theta energy: -139.236 Dist. restrs. and SS energy: 16.002 (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: 4 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -1811.684114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.684114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.920307 (E_RNA) where: Base-Base interactions energy: -1300.207 where: short stacking energy: -545.091 Base-Backbone interact. energy: -5.984 local terms energy: -515.728951 where: bonds (distance) C4'-P energy: -101.296 bonds (distance) P-C4' energy: -96.595 flat angles C4'-P-C4' energy: -101.695 flat angles P-C4'-P energy: -77.935 tors. eta vs tors. theta energy: -138.209 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -1715.230312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.230312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.462991 (E_RNA) where: Base-Base interactions energy: -1221.970 where: short stacking energy: -517.060 Base-Backbone interact. energy: 0.703 local terms energy: -507.196077 where: bonds (distance) C4'-P energy: -117.952 bonds (distance) P-C4' energy: -101.401 flat angles C4'-P-C4' energy: -106.521 flat angles P-C4'-P energy: -61.348 tors. eta vs tors. theta energy: -119.974 Dist. restrs. and SS energy: 13.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -1640.373645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.373645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.158452 (E_RNA) where: Base-Base interactions energy: -1199.963 where: short stacking energy: -504.212 Base-Backbone interact. energy: -3.464 local terms energy: -450.730792 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -94.644 flat angles C4'-P-C4' energy: -99.528 flat angles P-C4'-P energy: -68.322 tors. eta vs tors. theta energy: -124.462 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -1451.792541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.792541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.846262 (E_RNA) where: Base-Base interactions energy: -1057.910 where: short stacking energy: -445.316 Base-Backbone interact. energy: -2.189 local terms energy: -428.746746 where: bonds (distance) C4'-P energy: -92.563 bonds (distance) P-C4' energy: -90.006 flat angles C4'-P-C4' energy: -81.969 flat angles P-C4'-P energy: -61.070 tors. eta vs tors. theta energy: -103.138 Dist. restrs. and SS energy: 37.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -1345.779157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.779157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.038736 (E_RNA) where: Base-Base interactions energy: -967.184 where: short stacking energy: -410.655 Base-Backbone interact. energy: -0.943 local terms energy: -392.911646 where: bonds (distance) C4'-P energy: -69.996 bonds (distance) P-C4' energy: -93.622 flat angles C4'-P-C4' energy: -83.717 flat angles P-C4'-P energy: -55.488 tors. eta vs tors. theta energy: -90.089 Dist. restrs. and SS energy: 15.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1243.282449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.282449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.289583 (E_RNA) where: Base-Base interactions energy: -871.184 where: short stacking energy: -376.412 Base-Backbone interact. energy: -1.019 local terms energy: -393.087221 where: bonds (distance) C4'-P energy: -86.049 bonds (distance) P-C4' energy: -95.087 flat angles C4'-P-C4' energy: -97.432 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -76.158 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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1957.589323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.589323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.255032 (E_RNA) where: Base-Base interactions energy: -1392.229 where: short stacking energy: -558.608 Base-Backbone interact. energy: -3.268 local terms energy: -568.757299 where: bonds (distance) C4'-P energy: -105.283 bonds (distance) P-C4' energy: -121.043 flat angles C4'-P-C4' energy: -120.588 flat angles P-C4'-P energy: -87.809 tors. eta vs tors. theta energy: -134.034 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: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -1891.885338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.885338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.245358 (E_RNA) where: Base-Base interactions energy: -1366.785 where: short stacking energy: -547.571 Base-Backbone interact. energy: -1.619 local terms energy: -544.841700 where: bonds (distance) C4'-P energy: -100.469 bonds (distance) P-C4' energy: -103.004 flat angles C4'-P-C4' energy: -122.420 flat angles P-C4'-P energy: -83.027 tors. eta vs tors. theta energy: -135.922 Dist. restrs. and SS energy: 21.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -1795.435457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.435457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.774347 (E_RNA) where: Base-Base interactions energy: -1273.398 where: short stacking energy: -560.106 Base-Backbone interact. energy: -3.040 local terms energy: -528.336052 where: bonds (distance) C4'-P energy: -109.916 bonds (distance) P-C4' energy: -91.544 flat angles C4'-P-C4' energy: -119.076 flat angles P-C4'-P energy: -73.048 tors. eta vs tors. theta energy: -134.752 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: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -1696.061610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.061610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.737851 (E_RNA) where: Base-Base interactions energy: -1200.678 where: short stacking energy: -515.799 Base-Backbone interact. energy: -0.930 local terms energy: -509.130122 where: bonds (distance) C4'-P energy: -105.459 bonds (distance) P-C4' energy: -93.740 flat angles C4'-P-C4' energy: -111.294 flat angles P-C4'-P energy: -69.794 tors. eta vs tors. theta energy: -128.843 Dist. restrs. and SS energy: 14.676 (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: 8 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -1623.807592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.807592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.299165 (E_RNA) where: Base-Base interactions energy: -1167.875 where: short stacking energy: -496.550 Base-Backbone interact. energy: -5.129 local terms energy: -475.294833 where: bonds (distance) C4'-P energy: -92.348 bonds (distance) P-C4' energy: -109.004 flat angles C4'-P-C4' energy: -108.204 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -110.499 Dist. restrs. and SS energy: 24.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -1508.149892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.149892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.729049 (E_RNA) where: Base-Base interactions energy: -1070.395 where: short stacking energy: -456.543 Base-Backbone interact. energy: -1.825 local terms energy: -463.508506 where: bonds (distance) C4'-P energy: -99.931 bonds (distance) P-C4' energy: -88.749 flat angles C4'-P-C4' energy: -97.029 flat angles P-C4'-P energy: -69.994 tors. eta vs tors. theta energy: -107.805 Dist. restrs. and SS energy: 27.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -1417.593389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.593389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.651708 (E_RNA) where: Base-Base interactions energy: -1002.871 where: short stacking energy: -445.620 Base-Backbone interact. energy: -2.136 local terms energy: -431.644245 where: bonds (distance) C4'-P energy: -91.424 bonds (distance) P-C4' energy: -94.034 flat angles C4'-P-C4' energy: -87.925 flat angles P-C4'-P energy: -63.084 tors. eta vs tors. theta energy: -95.178 Dist. restrs. and SS energy: 19.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1221.583876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.583876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.750575 (E_RNA) where: Base-Base interactions energy: -894.946 where: short stacking energy: -349.586 Base-Backbone interact. energy: -2.393 local terms energy: -349.410964 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -72.304 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -60.487 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: 25.167 (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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1954.395715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.395715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.958708 (E_RNA) where: Base-Base interactions energy: -1393.202 where: short stacking energy: -588.165 Base-Backbone interact. energy: -0.179 local terms energy: -570.577207 where: bonds (distance) C4'-P energy: -103.435 bonds (distance) P-C4' energy: -117.553 flat angles C4'-P-C4' energy: -115.606 flat angles P-C4'-P energy: -88.419 tors. eta vs tors. theta energy: -145.563 Dist. restrs. and SS energy: 9.563 (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: 7 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -1853.274493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.274493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.229571 (E_RNA) where: Base-Base interactions energy: -1355.224 where: short stacking energy: -545.192 Base-Backbone interact. energy: 0.423 local terms energy: -513.428096 where: bonds (distance) C4'-P energy: -102.245 bonds (distance) P-C4' energy: -107.966 flat angles C4'-P-C4' energy: -105.873 flat angles P-C4'-P energy: -72.552 tors. eta vs tors. theta energy: -124.791 Dist. restrs. and SS energy: 14.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -1776.990932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.990932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.200130 (E_RNA) where: Base-Base interactions energy: -1241.503 where: short stacking energy: -535.055 Base-Backbone interact. energy: 0.499 local terms energy: -545.196498 where: bonds (distance) C4'-P energy: -112.427 bonds (distance) P-C4' energy: -108.403 flat angles C4'-P-C4' energy: -121.625 flat angles P-C4'-P energy: -63.575 tors. eta vs tors. theta energy: -139.167 Dist. restrs. and SS energy: 9.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -1720.993843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.993843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.502781 (E_RNA) where: Base-Base interactions energy: -1240.749 where: short stacking energy: -531.418 Base-Backbone interact. energy: 6.082 local terms energy: -504.836196 where: bonds (distance) C4'-P energy: -75.829 bonds (distance) P-C4' energy: -107.623 flat angles C4'-P-C4' energy: -123.229 flat angles P-C4'-P energy: -69.642 tors. eta vs tors. theta energy: -128.513 Dist. restrs. and SS energy: 18.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -1646.657972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.657972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.359202 (E_RNA) where: Base-Base interactions energy: -1160.552 where: short stacking energy: -501.947 Base-Backbone interact. energy: -1.822 local terms energy: -505.984308 where: bonds (distance) C4'-P energy: -102.950 bonds (distance) P-C4' energy: -113.981 flat angles C4'-P-C4' energy: -89.440 flat angles P-C4'-P energy: -69.348 tors. eta vs tors. theta energy: -130.266 Dist. restrs. and SS energy: 21.701 (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: 3 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -1457.726309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.726309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.136445 (E_RNA) where: Base-Base interactions energy: -1062.501 where: short stacking energy: -433.023 Base-Backbone interact. energy: 2.270 local terms energy: -406.905243 where: bonds (distance) C4'-P energy: -70.378 bonds (distance) P-C4' energy: -85.463 flat angles C4'-P-C4' energy: -93.382 flat angles P-C4'-P energy: -63.302 tors. eta vs tors. theta energy: -94.380 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -1423.711517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.711517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.603346 (E_RNA) where: Base-Base interactions energy: -1037.756 where: short stacking energy: -427.377 Base-Backbone interact. energy: -2.024 local terms energy: -406.823530 where: bonds (distance) C4'-P energy: -68.365 bonds (distance) P-C4' energy: -81.074 flat angles C4'-P-C4' energy: -98.939 flat angles P-C4'-P energy: -62.908 tors. eta vs tors. theta energy: -95.538 Dist. restrs. and SS energy: 22.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1274.130555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.130555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.796192 (E_RNA) where: Base-Base interactions energy: -907.227 where: short stacking energy: -373.274 Base-Backbone interact. energy: 0.361 local terms energy: -391.930424 where: bonds (distance) C4'-P energy: -106.932 bonds (distance) P-C4' energy: -70.904 flat angles C4'-P-C4' energy: -76.055 flat angles P-C4'-P energy: -59.123 tors. eta vs tors. theta energy: -78.917 Dist. restrs. and SS energy: 24.666 (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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2008.274186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.274186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.963285 (E_RNA) where: Base-Base interactions energy: -1444.774 where: short stacking energy: -625.409 Base-Backbone interact. energy: -1.801 local terms energy: -567.389045 where: bonds (distance) C4'-P energy: -107.043 bonds (distance) P-C4' energy: -106.728 flat angles C4'-P-C4' energy: -119.052 flat angles P-C4'-P energy: -82.828 tors. eta vs tors. theta energy: -151.739 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -1853.016375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.016375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.110472 (E_RNA) where: Base-Base interactions energy: -1339.037 where: short stacking energy: -538.935 Base-Backbone interact. energy: -0.407 local terms energy: -524.665693 where: bonds (distance) C4'-P energy: -101.816 bonds (distance) P-C4' energy: -104.680 flat angles C4'-P-C4' energy: -118.676 flat angles P-C4'-P energy: -71.048 tors. eta vs tors. theta energy: -128.446 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -1767.244574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.244574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.032894 (E_RNA) where: Base-Base interactions energy: -1275.595 where: short stacking energy: -540.164 Base-Backbone interact. energy: 1.127 local terms energy: -506.564987 where: bonds (distance) C4'-P energy: -98.260 bonds (distance) P-C4' energy: -104.601 flat angles C4'-P-C4' energy: -113.857 flat angles P-C4'-P energy: -60.979 tors. eta vs tors. theta energy: -128.868 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: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -1699.077389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.077389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.394003 (E_RNA) where: Base-Base interactions energy: -1244.239 where: short stacking energy: -519.248 Base-Backbone interact. energy: -0.213 local terms energy: -469.942629 where: bonds (distance) C4'-P energy: -81.178 bonds (distance) P-C4' energy: -94.904 flat angles C4'-P-C4' energy: -99.090 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -130.401 Dist. restrs. and SS energy: 15.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -1689.628708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.628708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.804369 (E_RNA) where: Base-Base interactions energy: -1221.706 where: short stacking energy: -482.396 Base-Backbone interact. energy: -2.444 local terms energy: -479.655035 where: bonds (distance) C4'-P energy: -89.468 bonds (distance) P-C4' energy: -87.297 flat angles C4'-P-C4' energy: -111.937 flat angles P-C4'-P energy: -70.046 tors. eta vs tors. theta energy: -120.907 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -1423.625467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.625467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.949209 (E_RNA) where: Base-Base interactions energy: -998.453 where: short stacking energy: -434.258 Base-Backbone interact. energy: -0.824 local terms energy: -437.671725 where: bonds (distance) C4'-P energy: -81.695 bonds (distance) P-C4' energy: -101.771 flat angles C4'-P-C4' energy: -110.197 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -86.037 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -1437.867918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.867918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.539651 (E_RNA) where: Base-Base interactions energy: -1059.617 where: short stacking energy: -442.976 Base-Backbone interact. energy: -0.202 local terms energy: -415.720450 where: bonds (distance) C4'-P energy: -79.636 bonds (distance) P-C4' energy: -73.827 flat angles C4'-P-C4' energy: -95.475 flat angles P-C4'-P energy: -66.984 tors. eta vs tors. theta energy: -99.798 Dist. restrs. and SS energy: 37.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1229.049861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.049861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.046883 (E_RNA) where: Base-Base interactions energy: -860.523 where: short stacking energy: -355.188 Base-Backbone interact. energy: 0.171 local terms energy: -397.695078 where: bonds (distance) C4'-P energy: -95.683 bonds (distance) P-C4' energy: -93.836 flat angles C4'-P-C4' energy: -87.987 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -70.945 Dist. restrs. and SS energy: 28.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1977.190626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.190626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.618050 (E_RNA) where: Base-Base interactions energy: -1402.161 where: short stacking energy: -609.989 Base-Backbone interact. energy: -1.097 local terms energy: -582.360511 where: bonds (distance) C4'-P energy: -114.015 bonds (distance) P-C4' energy: -118.845 flat angles C4'-P-C4' energy: -112.971 flat angles P-C4'-P energy: -85.301 tors. eta vs tors. theta energy: -151.229 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -1864.198109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.198109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.457960 (E_RNA) where: Base-Base interactions energy: -1355.744 where: short stacking energy: -545.919 Base-Backbone interact. energy: 0.427 local terms energy: -521.140842 where: bonds (distance) C4'-P energy: -89.780 bonds (distance) P-C4' energy: -103.082 flat angles C4'-P-C4' energy: -122.421 flat angles P-C4'-P energy: -74.917 tors. eta vs tors. theta energy: -130.941 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: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -1774.051259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.051259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.534997 (E_RNA) where: Base-Base interactions energy: -1278.560 where: short stacking energy: -525.248 Base-Backbone interact. energy: 0.501 local terms energy: -507.476037 where: bonds (distance) C4'-P energy: -101.504 bonds (distance) P-C4' energy: -105.875 flat angles C4'-P-C4' energy: -111.012 flat angles P-C4'-P energy: -73.744 tors. eta vs tors. theta energy: -115.341 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -1726.172500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.172500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.909156 (E_RNA) where: Base-Base interactions energy: -1247.300 where: short stacking energy: -537.241 Base-Backbone interact. energy: -1.161 local terms energy: -498.447628 where: bonds (distance) C4'-P energy: -104.734 bonds (distance) P-C4' energy: -91.028 flat angles C4'-P-C4' energy: -103.272 flat angles P-C4'-P energy: -67.857 tors. eta vs tors. theta energy: -131.556 Dist. restrs. and SS energy: 20.737 (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: 8 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -1687.555029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.555029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.403258 (E_RNA) where: Base-Base interactions energy: -1188.619 where: short stacking energy: -460.433 Base-Backbone interact. energy: -0.544 local terms energy: -512.240041 where: bonds (distance) C4'-P energy: -103.993 bonds (distance) P-C4' energy: -91.792 flat angles C4'-P-C4' energy: -119.253 flat angles P-C4'-P energy: -77.407 tors. eta vs tors. theta energy: -119.796 Dist. restrs. and SS energy: 13.848 (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: 3 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -1432.792948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.792948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.822885 (E_RNA) where: Base-Base interactions energy: -1020.296 where: short stacking energy: -434.094 Base-Backbone interact. energy: -4.024 local terms energy: -421.503438 where: bonds (distance) C4'-P energy: -84.880 bonds (distance) P-C4' energy: -88.242 flat angles C4'-P-C4' energy: -96.994 flat angles P-C4'-P energy: -67.369 tors. eta vs tors. theta energy: -84.019 Dist. restrs. and SS energy: 13.030 (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: 1 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -1430.700854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.700854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.105867 (E_RNA) where: Base-Base interactions energy: -1037.517 where: short stacking energy: -422.740 Base-Backbone interact. energy: 0.261 local terms energy: -427.849410 where: bonds (distance) C4'-P energy: -83.617 bonds (distance) P-C4' energy: -78.902 flat angles C4'-P-C4' energy: -105.418 flat angles P-C4'-P energy: -59.168 tors. eta vs tors. theta energy: -100.745 Dist. restrs. and SS energy: 34.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1272.841059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.841059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.447119 (E_RNA) where: Base-Base interactions energy: -908.846 where: short stacking energy: -377.088 Base-Backbone interact. energy: 0.056 local terms energy: -385.657364 where: bonds (distance) C4'-P energy: -78.593 bonds (distance) P-C4' energy: -79.912 flat angles C4'-P-C4' energy: -98.064 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -87.223 Dist. restrs. and SS energy: 21.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1968.500274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.500274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.698054 (E_RNA) where: Base-Base interactions energy: -1417.668 where: short stacking energy: -609.827 Base-Backbone interact. energy: -0.948 local terms energy: -560.081803 where: bonds (distance) C4'-P energy: -108.430 bonds (distance) P-C4' energy: -106.547 flat angles C4'-P-C4' energy: -117.476 flat angles P-C4'-P energy: -71.112 tors. eta vs tors. theta energy: -156.518 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: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -1888.303103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.303103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.828257 (E_RNA) where: Base-Base interactions energy: -1372.302 where: short stacking energy: -550.087 Base-Backbone interact. energy: 0.681 local terms energy: -527.206648 where: bonds (distance) C4'-P energy: -105.995 bonds (distance) P-C4' energy: -103.119 flat angles C4'-P-C4' energy: -113.713 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -136.447 Dist. restrs. and SS energy: 10.525 (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: 4 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -1790.796382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.796382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.094241 (E_RNA) where: Base-Base interactions energy: -1290.136 where: short stacking energy: -549.077 Base-Backbone interact. energy: -2.534 local terms energy: -511.424526 where: bonds (distance) C4'-P energy: -94.507 bonds (distance) P-C4' energy: -110.659 flat angles C4'-P-C4' energy: -110.191 flat angles P-C4'-P energy: -75.315 tors. eta vs tors. theta energy: -120.752 Dist. restrs. and SS energy: 13.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -1737.539601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.539601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.793793 (E_RNA) where: Base-Base interactions energy: -1245.485 where: short stacking energy: -519.825 Base-Backbone interact. energy: -1.542 local terms energy: -504.767077 where: bonds (distance) C4'-P energy: -92.126 bonds (distance) P-C4' energy: -99.990 flat angles C4'-P-C4' energy: -117.326 flat angles P-C4'-P energy: -63.087 tors. eta vs tors. theta energy: -132.239 Dist. restrs. and SS energy: 14.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -1635.572591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.572591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.353639 (E_RNA) where: Base-Base interactions energy: -1178.602 where: short stacking energy: -480.613 Base-Backbone interact. energy: -3.999 local terms energy: -474.752955 where: bonds (distance) C4'-P energy: -91.702 bonds (distance) P-C4' energy: -96.130 flat angles C4'-P-C4' energy: -107.447 flat angles P-C4'-P energy: -59.336 tors. eta vs tors. theta energy: -120.138 Dist. restrs. and SS energy: 21.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -1412.047274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.047274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.585837 (E_RNA) where: Base-Base interactions energy: -984.146 where: short stacking energy: -424.712 Base-Backbone interact. energy: 2.782 local terms energy: -454.221732 where: bonds (distance) C4'-P energy: -108.178 bonds (distance) P-C4' energy: -98.434 flat angles C4'-P-C4' energy: -95.118 flat angles P-C4'-P energy: -65.848 tors. eta vs tors. theta energy: -86.643 Dist. restrs. and SS energy: 23.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -1470.464737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.464737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.353295 (E_RNA) where: Base-Base interactions energy: -1090.375 where: short stacking energy: -472.388 Base-Backbone interact. energy: -1.123 local terms energy: -406.855037 where: bonds (distance) C4'-P energy: -59.890 bonds (distance) P-C4' energy: -80.665 flat angles C4'-P-C4' energy: -102.171 flat angles P-C4'-P energy: -63.845 tors. eta vs tors. theta energy: -100.285 Dist. restrs. and SS energy: 27.889 (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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1280.978509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.978509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.821804 (E_RNA) where: Base-Base interactions energy: -920.720 where: short stacking energy: -381.217 Base-Backbone interact. energy: 2.471 local terms energy: -388.572435 where: bonds (distance) C4'-P energy: -69.129 bonds (distance) P-C4' energy: -100.074 flat angles C4'-P-C4' energy: -94.645 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -68.812 Dist. restrs. and SS energy: 25.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1974.694721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.694721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.660944 (E_RNA) where: Base-Base interactions energy: -1424.122 where: short stacking energy: -625.488 Base-Backbone interact. energy: -2.942 local terms energy: -558.597254 where: bonds (distance) C4'-P energy: -106.186 bonds (distance) P-C4' energy: -111.048 flat angles C4'-P-C4' energy: -117.427 flat angles P-C4'-P energy: -72.986 tors. eta vs tors. theta energy: -150.951 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -1909.299887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.299887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.394208 (E_RNA) where: Base-Base interactions energy: -1375.739 where: short stacking energy: -550.812 Base-Backbone interact. energy: -2.097 local terms energy: -542.558022 where: bonds (distance) C4'-P energy: -103.838 bonds (distance) P-C4' energy: -117.079 flat angles C4'-P-C4' energy: -114.462 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -138.799 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -1763.762747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.762747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.433319 (E_RNA) where: Base-Base interactions energy: -1239.638 where: short stacking energy: -516.995 Base-Backbone interact. energy: -0.234 local terms energy: -532.561285 where: bonds (distance) C4'-P energy: -111.817 bonds (distance) P-C4' energy: -112.372 flat angles C4'-P-C4' energy: -100.732 flat angles P-C4'-P energy: -85.278 tors. eta vs tors. theta energy: -122.362 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -1722.790652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.790652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.976292 (E_RNA) where: Base-Base interactions energy: -1234.048 where: short stacking energy: -518.714 Base-Backbone interact. energy: -2.485 local terms energy: -506.443132 where: bonds (distance) C4'-P energy: -103.212 bonds (distance) P-C4' energy: -101.102 flat angles C4'-P-C4' energy: -106.207 flat angles P-C4'-P energy: -66.124 tors. eta vs tors. theta energy: -129.798 Dist. restrs. and SS energy: 20.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -1678.822739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.822739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.798335 (E_RNA) where: Base-Base interactions energy: -1196.073 where: short stacking energy: -493.868 Base-Backbone interact. energy: 1.311 local terms energy: -501.036412 where: bonds (distance) C4'-P energy: -94.004 bonds (distance) P-C4' energy: -103.921 flat angles C4'-P-C4' energy: -111.360 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -130.377 Dist. restrs. and SS energy: 16.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -1530.210438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.210438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.131763 (E_RNA) where: Base-Base interactions energy: -1107.351 where: short stacking energy: -467.217 Base-Backbone interact. energy: -3.855 local terms energy: -448.925348 where: bonds (distance) C4'-P energy: -85.491 bonds (distance) P-C4' energy: -90.236 flat angles C4'-P-C4' energy: -97.924 flat angles P-C4'-P energy: -64.885 tors. eta vs tors. theta energy: -110.391 Dist. restrs. and SS energy: 29.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -1404.013355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.013355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.894170 (E_RNA) where: Base-Base interactions energy: -993.329 where: short stacking energy: -413.798 Base-Backbone interact. energy: 2.357 local terms energy: -426.921557 where: bonds (distance) C4'-P energy: -100.293 bonds (distance) P-C4' energy: -88.341 flat angles C4'-P-C4' energy: -76.142 flat angles P-C4'-P energy: -66.450 tors. eta vs tors. theta energy: -95.696 Dist. restrs. and SS energy: 13.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1259.957966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.957966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.815990 (E_RNA) where: Base-Base interactions energy: -892.263 where: short stacking energy: -373.487 Base-Backbone interact. energy: 1.169 local terms energy: -387.722058 where: bonds (distance) C4'-P energy: -86.187 bonds (distance) P-C4' energy: -92.941 flat angles C4'-P-C4' energy: -91.802 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: 18.858 (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: 228 Temperature: 0.900000 Total energy: -1979.155810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.155810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.282647 (E_RNA) where: Base-Base interactions energy: -1404.753 where: short stacking energy: -608.994 Base-Backbone interact. energy: -2.287 local terms energy: -581.242997 where: bonds (distance) C4'-P energy: -98.814 bonds (distance) P-C4' energy: -113.147 flat angles C4'-P-C4' energy: -120.494 flat angles P-C4'-P energy: -92.097 tors. eta vs tors. theta energy: -156.691 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -1920.659566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.659566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.818436 (E_RNA) where: Base-Base interactions energy: -1386.653 where: short stacking energy: -571.935 Base-Backbone interact. energy: 1.711 local terms energy: -546.876366 where: bonds (distance) C4'-P energy: -92.311 bonds (distance) P-C4' energy: -109.094 flat angles C4'-P-C4' energy: -121.407 flat angles P-C4'-P energy: -80.410 tors. eta vs tors. theta energy: -143.654 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -1787.136168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.136168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.778896 (E_RNA) where: Base-Base interactions energy: -1288.510 where: short stacking energy: -541.714 Base-Backbone interact. energy: -3.126 local terms energy: -505.143484 where: bonds (distance) C4'-P energy: -95.514 bonds (distance) P-C4' energy: -98.139 flat angles C4'-P-C4' energy: -110.235 flat angles P-C4'-P energy: -71.033 tors. eta vs tors. theta energy: -130.222 Dist. restrs. and SS energy: 9.643 (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: 228 Temperature: 1.092857 Total energy: -1697.479451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.479451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.965391 (E_RNA) where: Base-Base interactions energy: -1240.634 where: short stacking energy: -483.376 Base-Backbone interact. energy: -3.656 local terms energy: -472.675711 where: bonds (distance) C4'-P energy: -92.157 bonds (distance) P-C4' energy: -93.670 flat angles C4'-P-C4' energy: -106.303 flat angles P-C4'-P energy: -56.634 tors. eta vs tors. theta energy: -123.912 Dist. restrs. and SS energy: 19.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -1669.546175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.546175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.181434 (E_RNA) where: Base-Base interactions energy: -1202.957 where: short stacking energy: -487.564 Base-Backbone interact. energy: -4.468 local terms energy: -475.756156 where: bonds (distance) C4'-P energy: -94.981 bonds (distance) P-C4' energy: -95.917 flat angles C4'-P-C4' energy: -105.566 flat angles P-C4'-P energy: -62.355 tors. eta vs tors. theta energy: -116.938 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -1541.633164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.633164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.124378 (E_RNA) where: Base-Base interactions energy: -1103.235 where: short stacking energy: -468.210 Base-Backbone interact. energy: -4.006 local terms energy: -458.883579 where: bonds (distance) C4'-P energy: -76.201 bonds (distance) P-C4' energy: -104.887 flat angles C4'-P-C4' energy: -105.182 flat angles P-C4'-P energy: -55.778 tors. eta vs tors. theta energy: -116.837 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -1379.887778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.887778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.898676 (E_RNA) where: Base-Base interactions energy: -967.670 where: short stacking energy: -427.250 Base-Backbone interact. energy: 0.624 local terms energy: -432.852293 where: bonds (distance) C4'-P energy: -106.675 bonds (distance) P-C4' energy: -72.795 flat angles C4'-P-C4' energy: -92.239 flat angles P-C4'-P energy: -73.030 tors. eta vs tors. theta energy: -88.113 Dist. restrs. and SS energy: 20.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1280.093476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.093476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.004023 (E_RNA) where: Base-Base interactions energy: -914.049 where: short stacking energy: -388.772 Base-Backbone interact. energy: -0.793 local terms energy: -393.161191 where: bonds (distance) C4'-P energy: -77.293 bonds (distance) P-C4' energy: -85.577 flat angles C4'-P-C4' energy: -105.066 flat angles P-C4'-P energy: -52.965 tors. eta vs tors. theta energy: -72.262 Dist. restrs. and SS energy: 27.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1975.618067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.618067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.848692 (E_RNA) where: Base-Base interactions energy: -1405.207 where: short stacking energy: -617.892 Base-Backbone interact. energy: -1.548 local terms energy: -578.093783 where: bonds (distance) C4'-P energy: -108.828 bonds (distance) P-C4' energy: -116.194 flat angles C4'-P-C4' energy: -118.680 flat angles P-C4'-P energy: -81.711 tors. eta vs tors. theta energy: -152.680 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -1907.552936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.552936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.213230 (E_RNA) where: Base-Base interactions energy: -1392.405 where: short stacking energy: -575.456 Base-Backbone interact. energy: -1.184 local terms energy: -524.624222 where: bonds (distance) C4'-P energy: -98.283 bonds (distance) P-C4' energy: -107.087 flat angles C4'-P-C4' energy: -110.704 flat angles P-C4'-P energy: -74.457 tors. eta vs tors. theta energy: -134.093 Dist. restrs. and SS energy: 10.660 (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: 4 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -1804.159783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.159783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.064969 (E_RNA) where: Base-Base interactions energy: -1283.129 where: short stacking energy: -521.031 Base-Backbone interact. energy: -1.180 local terms energy: -528.756575 where: bonds (distance) C4'-P energy: -102.176 bonds (distance) P-C4' energy: -112.947 flat angles C4'-P-C4' energy: -114.937 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -120.447 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -1676.283630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.283630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.742628 (E_RNA) where: Base-Base interactions energy: -1203.451 where: short stacking energy: -481.050 Base-Backbone interact. energy: -2.772 local terms energy: -486.519594 where: bonds (distance) C4'-P energy: -88.923 bonds (distance) P-C4' energy: -116.912 flat angles C4'-P-C4' energy: -101.133 flat angles P-C4'-P energy: -78.784 tors. eta vs tors. theta energy: -100.767 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -1664.685590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.685590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.668112 (E_RNA) where: Base-Base interactions energy: -1180.807 where: short stacking energy: -496.129 Base-Backbone interact. energy: 0.444 local terms energy: -501.304911 where: bonds (distance) C4'-P energy: -103.905 bonds (distance) P-C4' energy: -106.292 flat angles C4'-P-C4' energy: -107.495 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -120.748 Dist. restrs. and SS energy: 16.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -1523.481463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.481463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.892871 (E_RNA) where: Base-Base interactions energy: -1082.029 where: short stacking energy: -459.071 Base-Backbone interact. energy: 2.130 local terms energy: -469.993493 where: bonds (distance) C4'-P energy: -93.038 bonds (distance) P-C4' energy: -100.032 flat angles C4'-P-C4' energy: -112.061 flat angles P-C4'-P energy: -62.563 tors. eta vs tors. theta energy: -102.300 Dist. restrs. and SS energy: 26.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -1424.813504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.813504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.267368 (E_RNA) where: Base-Base interactions energy: -1015.565 where: short stacking energy: -422.336 Base-Backbone interact. energy: -0.796 local terms energy: -423.906335 where: bonds (distance) C4'-P energy: -96.308 bonds (distance) P-C4' energy: -98.671 flat angles C4'-P-C4' energy: -82.298 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -85.438 Dist. restrs. and SS energy: 15.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1234.368752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.368752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.359255 (E_RNA) where: Base-Base interactions energy: -923.148 where: short stacking energy: -374.199 Base-Backbone interact. energy: -0.656 local terms energy: -340.554764 where: bonds (distance) C4'-P energy: -79.187 bonds (distance) P-C4' energy: -73.363 flat angles C4'-P-C4' energy: -83.421 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -65.178 Dist. restrs. and SS energy: 29.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1978.014882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.014882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.777445 (E_RNA) where: Base-Base interactions energy: -1407.324 where: short stacking energy: -610.913 Base-Backbone interact. energy: -2.958 local terms energy: -574.495672 where: bonds (distance) C4'-P energy: -113.224 bonds (distance) P-C4' energy: -108.155 flat angles C4'-P-C4' energy: -128.942 flat angles P-C4'-P energy: -74.496 tors. eta vs tors. theta energy: -149.678 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -1910.280869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.280869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.153712 (E_RNA) where: Base-Base interactions energy: -1394.808 where: short stacking energy: -553.816 Base-Backbone interact. energy: 0.841 local terms energy: -529.186644 where: bonds (distance) C4'-P energy: -111.351 bonds (distance) P-C4' energy: -99.853 flat angles C4'-P-C4' energy: -112.635 flat angles P-C4'-P energy: -69.853 tors. eta vs tors. theta energy: -135.494 Dist. restrs. and SS energy: 12.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -1809.656789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.656789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.717364 (E_RNA) where: Base-Base interactions energy: -1296.824 where: short stacking energy: -535.341 Base-Backbone interact. energy: -0.992 local terms energy: -523.901374 where: bonds (distance) C4'-P energy: -85.240 bonds (distance) P-C4' energy: -107.798 flat angles C4'-P-C4' energy: -121.081 flat angles P-C4'-P energy: -78.915 tors. eta vs tors. theta energy: -130.868 Dist. restrs. and SS energy: 12.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -1758.970047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.970047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.470943 (E_RNA) where: Base-Base interactions energy: -1262.919 where: short stacking energy: -515.483 Base-Backbone interact. energy: 3.675 local terms energy: -515.226332 where: bonds (distance) C4'-P energy: -104.380 bonds (distance) P-C4' energy: -91.118 flat angles C4'-P-C4' energy: -106.878 flat angles P-C4'-P energy: -79.936 tors. eta vs tors. theta energy: -132.914 Dist. restrs. and SS energy: 15.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -1623.664289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.664289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.729869 (E_RNA) where: Base-Base interactions energy: -1159.121 where: short stacking energy: -473.676 Base-Backbone interact. energy: -1.862 local terms energy: -474.747397 where: bonds (distance) C4'-P energy: -95.781 bonds (distance) P-C4' energy: -85.601 flat angles C4'-P-C4' energy: -101.981 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -128.513 Dist. restrs. and SS energy: 12.066 (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: 1 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -1504.715213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.715213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.396002 (E_RNA) where: Base-Base interactions energy: -1096.245 where: short stacking energy: -461.532 Base-Backbone interact. energy: -2.130 local terms energy: -442.021586 where: bonds (distance) C4'-P energy: -83.075 bonds (distance) P-C4' energy: -106.183 flat angles C4'-P-C4' energy: -101.073 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -102.280 Dist. restrs. and SS energy: 35.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -1320.047705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.047705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.996516 (E_RNA) where: Base-Base interactions energy: -952.346 where: short stacking energy: -386.412 Base-Backbone interact. energy: 0.494 local terms energy: -382.144586 where: bonds (distance) C4'-P energy: -84.391 bonds (distance) P-C4' energy: -90.636 flat angles C4'-P-C4' energy: -94.638 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 13.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1243.253975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.253975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.247415 (E_RNA) where: Base-Base interactions energy: -895.380 where: short stacking energy: -345.315 Base-Backbone interact. energy: -2.077 local terms energy: -365.790297 where: bonds (distance) C4'-P energy: -103.039 bonds (distance) P-C4' energy: -72.554 flat angles C4'-P-C4' energy: -80.496 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -67.841 Dist. restrs. and SS energy: 19.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1956.006193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.006193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.467805 (E_RNA) where: Base-Base interactions energy: -1395.796 where: short stacking energy: -600.130 Base-Backbone interact. energy: -2.455 local terms energy: -567.216654 where: bonds (distance) C4'-P energy: -107.121 bonds (distance) P-C4' energy: -106.072 flat angles C4'-P-C4' energy: -115.169 flat angles P-C4'-P energy: -86.554 tors. eta vs tors. theta energy: -152.300 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: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -1915.414136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.414136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.784848 (E_RNA) where: Base-Base interactions energy: -1401.198 where: short stacking energy: -568.189 Base-Backbone interact. energy: 1.596 local terms energy: -526.183235 where: bonds (distance) C4'-P energy: -96.622 bonds (distance) P-C4' energy: -97.949 flat angles C4'-P-C4' energy: -125.360 flat angles P-C4'-P energy: -69.150 tors. eta vs tors. theta energy: -137.102 Dist. restrs. and SS energy: 10.371 (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: 4 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -1824.608669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.608669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.554865 (E_RNA) where: Base-Base interactions energy: -1310.439 where: short stacking energy: -547.442 Base-Backbone interact. energy: -2.774 local terms energy: -519.341426 where: bonds (distance) C4'-P energy: -103.654 bonds (distance) P-C4' energy: -117.496 flat angles C4'-P-C4' energy: -95.907 flat angles P-C4'-P energy: -78.588 tors. eta vs tors. theta energy: -123.697 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -1739.090110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.090110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.391475 (E_RNA) where: Base-Base interactions energy: -1234.742 where: short stacking energy: -510.946 Base-Backbone interact. energy: 1.046 local terms energy: -521.695845 where: bonds (distance) C4'-P energy: -97.779 bonds (distance) P-C4' energy: -101.015 flat angles C4'-P-C4' energy: -112.252 flat angles P-C4'-P energy: -82.428 tors. eta vs tors. theta energy: -128.222 Dist. restrs. and SS energy: 16.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -1644.264391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.264391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.070274 (E_RNA) where: Base-Base interactions energy: -1176.542 where: short stacking energy: -485.050 Base-Backbone interact. energy: -2.684 local terms energy: -481.844592 where: bonds (distance) C4'-P energy: -111.051 bonds (distance) P-C4' energy: -97.492 flat angles C4'-P-C4' energy: -94.415 flat angles P-C4'-P energy: -64.716 tors. eta vs tors. theta energy: -114.171 Dist. restrs. and SS energy: 16.806 (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: 1 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -1547.684723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.684723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.109792 (E_RNA) where: Base-Base interactions energy: -1109.740 where: short stacking energy: -470.240 Base-Backbone interact. energy: -2.470 local terms energy: -464.899777 where: bonds (distance) C4'-P energy: -84.537 bonds (distance) P-C4' energy: -103.188 flat angles C4'-P-C4' energy: -93.170 flat angles P-C4'-P energy: -71.073 tors. eta vs tors. theta energy: -112.932 Dist. restrs. and SS energy: 29.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -1356.326442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.326442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.031517 (E_RNA) where: Base-Base interactions energy: -950.627 where: short stacking energy: -386.680 Base-Backbone interact. energy: -3.806 local terms energy: -418.599147 where: bonds (distance) C4'-P energy: -99.333 bonds (distance) P-C4' energy: -105.674 flat angles C4'-P-C4' energy: -85.404 flat angles P-C4'-P energy: -54.658 tors. eta vs tors. theta energy: -73.530 Dist. restrs. and SS energy: 16.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1211.203742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.203742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.918403 (E_RNA) where: Base-Base interactions energy: -879.872 where: short stacking energy: -365.989 Base-Backbone interact. energy: 4.149 local terms energy: -364.195355 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -88.549 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -57.147 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 28.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2021.871625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.871625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.589214 (E_RNA) where: Base-Base interactions energy: -1448.042 where: short stacking energy: -609.746 Base-Backbone interact. energy: -1.371 local terms energy: -579.175609 where: bonds (distance) C4'-P energy: -111.940 bonds (distance) P-C4' energy: -120.449 flat angles C4'-P-C4' energy: -126.776 flat angles P-C4'-P energy: -64.281 tors. eta vs tors. theta energy: -155.730 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -1917.362181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.362181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.709044 (E_RNA) where: Base-Base interactions energy: -1387.861 where: short stacking energy: -562.550 Base-Backbone interact. energy: 0.509 local terms energy: -541.357553 where: bonds (distance) C4'-P energy: -105.518 bonds (distance) P-C4' energy: -105.655 flat angles C4'-P-C4' energy: -117.212 flat angles P-C4'-P energy: -77.589 tors. eta vs tors. theta energy: -135.383 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: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -1797.840293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.840293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.401930 (E_RNA) where: Base-Base interactions energy: -1296.065 where: short stacking energy: -543.368 Base-Backbone interact. energy: -3.785 local terms energy: -507.551974 where: bonds (distance) C4'-P energy: -89.309 bonds (distance) P-C4' energy: -88.346 flat angles C4'-P-C4' energy: -120.006 flat angles P-C4'-P energy: -82.524 tors. eta vs tors. theta energy: -127.367 Dist. restrs. and SS energy: 9.562 (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: 5 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -1751.182803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.182803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.930497 (E_RNA) where: Base-Base interactions energy: -1264.315 where: short stacking energy: -560.133 Base-Backbone interact. energy: 0.183 local terms energy: -503.798339 where: bonds (distance) C4'-P energy: -91.309 bonds (distance) P-C4' energy: -88.201 flat angles C4'-P-C4' energy: -116.244 flat angles P-C4'-P energy: -72.569 tors. eta vs tors. theta energy: -135.475 Dist. restrs. and SS energy: 16.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -1663.957772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.957772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.408567 (E_RNA) where: Base-Base interactions energy: -1180.667 where: short stacking energy: -483.653 Base-Backbone interact. energy: -5.504 local terms energy: -495.237665 where: bonds (distance) C4'-P energy: -115.241 bonds (distance) P-C4' energy: -96.828 flat angles C4'-P-C4' energy: -96.140 flat angles P-C4'-P energy: -64.303 tors. eta vs tors. theta energy: -122.726 Dist. restrs. and SS energy: 17.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -1480.930583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.930583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.364650 (E_RNA) where: Base-Base interactions energy: -1049.459 where: short stacking energy: -425.893 Base-Backbone interact. energy: -0.849 local terms energy: -459.056642 where: bonds (distance) C4'-P energy: -94.294 bonds (distance) P-C4' energy: -103.445 flat angles C4'-P-C4' energy: -107.535 flat angles P-C4'-P energy: -50.080 tors. eta vs tors. theta energy: -103.704 Dist. restrs. and SS energy: 28.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -1318.873656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.873656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.912083 (E_RNA) where: Base-Base interactions energy: -957.623 where: short stacking energy: -396.639 Base-Backbone interact. energy: 0.767 local terms energy: -374.055753 where: bonds (distance) C4'-P energy: -88.468 bonds (distance) P-C4' energy: -77.569 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -72.233 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1238.353231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.353231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.084080 (E_RNA) where: Base-Base interactions energy: -889.060 where: short stacking energy: -354.652 Base-Backbone interact. energy: 2.680 local terms energy: -370.704373 where: bonds (distance) C4'-P energy: -77.678 bonds (distance) P-C4' energy: -87.320 flat angles C4'-P-C4' energy: -88.540 flat angles P-C4'-P energy: -49.078 tors. eta vs tors. theta energy: -68.089 Dist. restrs. and SS energy: 18.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1975.282961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.282961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.505861 (E_RNA) where: Base-Base interactions energy: -1396.914 where: short stacking energy: -599.988 Base-Backbone interact. energy: -3.128 local terms energy: -584.463443 where: bonds (distance) C4'-P energy: -107.715 bonds (distance) P-C4' energy: -113.034 flat angles C4'-P-C4' energy: -119.239 flat angles P-C4'-P energy: -89.569 tors. eta vs tors. theta energy: -154.906 Dist. restrs. and SS energy: 9.223 (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: 7 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -1911.529863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.529863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.782152 (E_RNA) where: Base-Base interactions energy: -1370.081 where: short stacking energy: -553.045 Base-Backbone interact. energy: -3.456 local terms energy: -550.244341 where: bonds (distance) C4'-P energy: -105.861 bonds (distance) P-C4' energy: -110.934 flat angles C4'-P-C4' energy: -122.334 flat angles P-C4'-P energy: -81.089 tors. eta vs tors. theta energy: -130.027 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: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -1830.048355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.048355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.718643 (E_RNA) where: Base-Base interactions energy: -1314.134 where: short stacking energy: -555.674 Base-Backbone interact. energy: -2.837 local terms energy: -522.747759 where: bonds (distance) C4'-P energy: -97.907 bonds (distance) P-C4' energy: -98.524 flat angles C4'-P-C4' energy: -125.815 flat angles P-C4'-P energy: -60.154 tors. eta vs tors. theta energy: -140.347 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -1749.469446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.469446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.386308 (E_RNA) where: Base-Base interactions energy: -1258.756 where: short stacking energy: -508.249 Base-Backbone interact. energy: -1.413 local terms energy: -500.217285 where: bonds (distance) C4'-P energy: -103.963 bonds (distance) P-C4' energy: -103.114 flat angles C4'-P-C4' energy: -114.870 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -126.241 Dist. restrs. and SS energy: 10.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -1662.507868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.507868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.405529 (E_RNA) where: Base-Base interactions energy: -1208.157 where: short stacking energy: -509.349 Base-Backbone interact. energy: -0.260 local terms energy: -464.988893 where: bonds (distance) C4'-P energy: -71.940 bonds (distance) P-C4' energy: -97.145 flat angles C4'-P-C4' energy: -101.968 flat angles P-C4'-P energy: -71.908 tors. eta vs tors. theta energy: -122.027 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -1524.049061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.049061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.202251 (E_RNA) where: Base-Base interactions energy: -1123.757 where: short stacking energy: -492.570 Base-Backbone interact. energy: 0.378 local terms energy: -429.822994 where: bonds (distance) C4'-P energy: -72.420 bonds (distance) P-C4' energy: -83.270 flat angles C4'-P-C4' energy: -103.834 flat angles P-C4'-P energy: -65.966 tors. eta vs tors. theta energy: -104.332 Dist. restrs. and SS energy: 29.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -1331.716453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.716453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.729525 (E_RNA) where: Base-Base interactions energy: -951.452 where: short stacking energy: -395.282 Base-Backbone interact. energy: 1.559 local terms energy: -398.836118 where: bonds (distance) C4'-P energy: -73.267 bonds (distance) P-C4' energy: -86.472 flat angles C4'-P-C4' energy: -88.498 flat angles P-C4'-P energy: -62.129 tors. eta vs tors. theta energy: -88.470 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: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1219.664425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.664425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.204246 (E_RNA) where: Base-Base interactions energy: -856.872 where: short stacking energy: -338.128 Base-Backbone interact. energy: 4.727 local terms energy: -401.058574 where: bonds (distance) C4'-P energy: -77.636 bonds (distance) P-C4' energy: -111.175 flat angles C4'-P-C4' energy: -95.094 flat angles P-C4'-P energy: -52.801 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: 33.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2025.122251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.122251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.455684 (E_RNA) where: Base-Base interactions energy: -1441.515 where: short stacking energy: -624.697 Base-Backbone interact. energy: 0.525 local terms energy: -592.466171 where: bonds (distance) C4'-P energy: -115.496 bonds (distance) P-C4' energy: -108.276 flat angles C4'-P-C4' energy: -125.032 flat angles P-C4'-P energy: -88.776 tors. eta vs tors. theta energy: -154.886 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -1842.300149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.300149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.767477 (E_RNA) where: Base-Base interactions energy: -1334.054 where: short stacking energy: -516.000 Base-Backbone interact. energy: -0.795 local terms energy: -518.917945 where: bonds (distance) C4'-P energy: -103.578 bonds (distance) P-C4' energy: -105.643 flat angles C4'-P-C4' energy: -103.600 flat angles P-C4'-P energy: -75.905 tors. eta vs tors. theta energy: -130.193 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -1789.609309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.609309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.762766 (E_RNA) where: Base-Base interactions energy: -1287.238 where: short stacking energy: -534.387 Base-Backbone interact. energy: -1.961 local terms energy: -511.563308 where: bonds (distance) C4'-P energy: -100.485 bonds (distance) P-C4' energy: -105.363 flat angles C4'-P-C4' energy: -109.529 flat angles P-C4'-P energy: -73.697 tors. eta vs tors. theta energy: -122.489 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -1750.354754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.354754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.160501 (E_RNA) where: Base-Base interactions energy: -1256.194 where: short stacking energy: -521.240 Base-Backbone interact. energy: -1.287 local terms energy: -501.678938 where: bonds (distance) C4'-P energy: -107.810 bonds (distance) P-C4' energy: -96.877 flat angles C4'-P-C4' energy: -109.781 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -131.053 Dist. restrs. and SS energy: 8.806 (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: 8 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -1669.082335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.082335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.459522 (E_RNA) where: Base-Base interactions energy: -1212.405 where: short stacking energy: -523.775 Base-Backbone interact. energy: 5.054 local terms energy: -473.108391 where: bonds (distance) C4'-P energy: -85.591 bonds (distance) P-C4' energy: -88.565 flat angles C4'-P-C4' energy: -114.747 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -124.531 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -1513.917400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.917400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.982178 (E_RNA) where: Base-Base interactions energy: -1069.647 where: short stacking energy: -457.008 Base-Backbone interact. energy: -3.253 local terms energy: -470.082256 where: bonds (distance) C4'-P energy: -80.160 bonds (distance) P-C4' energy: -102.403 flat angles C4'-P-C4' energy: -97.611 flat angles P-C4'-P energy: -84.437 tors. eta vs tors. theta energy: -105.471 Dist. restrs. and SS energy: 29.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -1354.822917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.822917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.286076 (E_RNA) where: Base-Base interactions energy: -956.181 where: short stacking energy: -425.988 Base-Backbone interact. energy: -0.899 local terms energy: -416.206457 where: bonds (distance) C4'-P energy: -84.044 bonds (distance) P-C4' energy: -90.633 flat angles C4'-P-C4' energy: -89.051 flat angles P-C4'-P energy: -69.619 tors. eta vs tors. theta energy: -82.861 Dist. restrs. and SS energy: 18.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1251.805601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.805601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.553487 (E_RNA) where: Base-Base interactions energy: -899.610 where: short stacking energy: -378.289 Base-Backbone interact. energy: 1.770 local terms energy: -378.713181 where: bonds (distance) C4'-P energy: -64.091 bonds (distance) P-C4' energy: -80.460 flat angles C4'-P-C4' energy: -99.111 flat angles P-C4'-P energy: -56.563 tors. eta vs tors. theta energy: -78.488 Dist. restrs. and SS energy: 24.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1968.705550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.705550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.039850 (E_RNA) where: Base-Base interactions energy: -1397.446 where: short stacking energy: -591.672 Base-Backbone interact. energy: -2.597 local terms energy: -577.997703 where: bonds (distance) C4'-P energy: -113.144 bonds (distance) P-C4' energy: -117.679 flat angles C4'-P-C4' energy: -111.375 flat angles P-C4'-P energy: -85.570 tors. eta vs tors. theta energy: -150.230 Dist. restrs. and SS energy: 9.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -1891.504435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.504435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.052216 (E_RNA) where: Base-Base interactions energy: -1378.954 where: short stacking energy: -524.575 Base-Backbone interact. energy: 1.614 local terms energy: -523.712066 where: bonds (distance) C4'-P energy: -100.858 bonds (distance) P-C4' energy: -104.223 flat angles C4'-P-C4' energy: -116.207 flat angles P-C4'-P energy: -74.203 tors. eta vs tors. theta energy: -128.221 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -1769.767012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.767012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.335746 (E_RNA) where: Base-Base interactions energy: -1253.315 where: short stacking energy: -534.586 Base-Backbone interact. energy: -3.317 local terms energy: -526.703624 where: bonds (distance) C4'-P energy: -103.892 bonds (distance) P-C4' energy: -107.660 flat angles C4'-P-C4' energy: -115.523 flat angles P-C4'-P energy: -78.057 tors. eta vs tors. theta energy: -121.571 Dist. restrs. and SS energy: 13.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -1730.103896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.103896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.618477 (E_RNA) where: Base-Base interactions energy: -1225.371 where: short stacking energy: -503.816 Base-Backbone interact. energy: 0.649 local terms energy: -518.896470 where: bonds (distance) C4'-P energy: -94.291 bonds (distance) P-C4' energy: -109.262 flat angles C4'-P-C4' energy: -117.753 flat angles P-C4'-P energy: -81.745 tors. eta vs tors. theta energy: -115.846 Dist. restrs. and SS energy: 13.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -1654.576500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.576500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.632225 (E_RNA) where: Base-Base interactions energy: -1197.450 where: short stacking energy: -489.932 Base-Backbone interact. energy: -2.049 local terms energy: -472.132307 where: bonds (distance) C4'-P energy: -99.422 bonds (distance) P-C4' energy: -103.938 flat angles C4'-P-C4' energy: -90.465 flat angles P-C4'-P energy: -65.976 tors. eta vs tors. theta energy: -112.331 Dist. restrs. and SS energy: 17.056 (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: 1 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -1502.645467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.645467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.915093 (E_RNA) where: Base-Base interactions energy: -1090.264 where: short stacking energy: -451.310 Base-Backbone interact. energy: -1.620 local terms energy: -443.031636 where: bonds (distance) C4'-P energy: -89.968 bonds (distance) P-C4' energy: -87.004 flat angles C4'-P-C4' energy: -110.232 flat angles P-C4'-P energy: -59.388 tors. eta vs tors. theta energy: -96.441 Dist. restrs. and SS energy: 32.270 (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: 3 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -1322.526047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.526047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.464071 (E_RNA) where: Base-Base interactions energy: -967.775 where: short stacking energy: -403.553 Base-Backbone interact. energy: -2.193 local terms energy: -368.495635 where: bonds (distance) C4'-P energy: -68.959 bonds (distance) P-C4' energy: -88.032 flat angles C4'-P-C4' energy: -88.936 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: 15.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1238.314908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.314908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.949793 (E_RNA) where: Base-Base interactions energy: -877.943 where: short stacking energy: -360.156 Base-Backbone interact. energy: -0.773 local terms energy: -389.233899 where: bonds (distance) C4'-P energy: -72.673 bonds (distance) P-C4' energy: -89.382 flat angles C4'-P-C4' energy: -89.955 flat angles P-C4'-P energy: -64.494 tors. eta vs tors. theta energy: -72.730 Dist. restrs. and SS energy: 29.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1977.114450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.114450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.030503 (E_RNA) where: Base-Base interactions energy: -1404.468 where: short stacking energy: -615.713 Base-Backbone interact. energy: -1.673 local terms energy: -579.889643 where: bonds (distance) C4'-P energy: -112.836 bonds (distance) P-C4' energy: -114.210 flat angles C4'-P-C4' energy: -115.638 flat angles P-C4'-P energy: -83.557 tors. eta vs tors. theta energy: -153.649 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -1904.572778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.572778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.530309 (E_RNA) where: Base-Base interactions energy: -1368.031 where: short stacking energy: -518.748 Base-Backbone interact. energy: 2.769 local terms energy: -545.268385 where: bonds (distance) C4'-P energy: -108.460 bonds (distance) P-C4' energy: -113.498 flat angles C4'-P-C4' energy: -112.804 flat angles P-C4'-P energy: -82.007 tors. eta vs tors. theta energy: -128.499 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -1784.735030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.735030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.313374 (E_RNA) where: Base-Base interactions energy: -1299.401 where: short stacking energy: -535.419 Base-Backbone interact. energy: -1.364 local terms energy: -499.548671 where: bonds (distance) C4'-P energy: -88.023 bonds (distance) P-C4' energy: -104.557 flat angles C4'-P-C4' energy: -111.888 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -130.142 Dist. restrs. and SS energy: 15.578 (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: 4 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -1762.335928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.335928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.749589 (E_RNA) where: Base-Base interactions energy: -1282.361 where: short stacking energy: -536.714 Base-Backbone interact. energy: -0.170 local terms energy: -490.218798 where: bonds (distance) C4'-P energy: -99.169 bonds (distance) P-C4' energy: -96.745 flat angles C4'-P-C4' energy: -108.203 flat angles P-C4'-P energy: -72.235 tors. eta vs tors. theta energy: -113.867 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -1640.077513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.077513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.020092 (E_RNA) where: Base-Base interactions energy: -1148.132 where: short stacking energy: -486.551 Base-Backbone interact. energy: -5.693 local terms energy: -500.195142 where: bonds (distance) C4'-P energy: -99.391 bonds (distance) P-C4' energy: -95.467 flat angles C4'-P-C4' energy: -98.826 flat angles P-C4'-P energy: -89.480 tors. eta vs tors. theta energy: -117.031 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -1494.923410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.923410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.310653 (E_RNA) where: Base-Base interactions energy: -1092.884 where: short stacking energy: -422.361 Base-Backbone interact. energy: -1.312 local terms energy: -431.114484 where: bonds (distance) C4'-P energy: -79.403 bonds (distance) P-C4' energy: -93.073 flat angles C4'-P-C4' energy: -99.808 flat angles P-C4'-P energy: -63.238 tors. eta vs tors. theta energy: -95.593 Dist. restrs. and SS energy: 30.387 (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: 3 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -1317.036379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.036379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.012562 (E_RNA) where: Base-Base interactions energy: -929.881 where: short stacking energy: -393.732 Base-Backbone interact. energy: 2.257 local terms energy: -409.387869 where: bonds (distance) C4'-P energy: -87.261 bonds (distance) P-C4' energy: -88.048 flat angles C4'-P-C4' energy: -101.032 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -83.895 Dist. restrs. and SS energy: 19.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1246.998884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.998884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.368766 (E_RNA) where: Base-Base interactions energy: -888.093 where: short stacking energy: -374.983 Base-Backbone interact. energy: 5.025 local terms energy: -387.300781 where: bonds (distance) C4'-P energy: -71.988 bonds (distance) P-C4' energy: -85.999 flat angles C4'-P-C4' energy: -106.339 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -75.973 Dist. restrs. and SS energy: 23.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2005.184505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.184505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.143890 (E_RNA) where: Base-Base interactions energy: -1444.834 where: short stacking energy: -626.239 Base-Backbone interact. energy: -3.560 local terms energy: -567.749679 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -103.241 flat angles C4'-P-C4' energy: -130.557 flat angles P-C4'-P energy: -75.434 tors. eta vs tors. theta energy: -152.526 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -1936.643403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.643403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.700152 (E_RNA) where: Base-Base interactions energy: -1385.212 where: short stacking energy: -553.415 Base-Backbone interact. energy: 0.048 local terms energy: -560.535880 where: bonds (distance) C4'-P energy: -108.249 bonds (distance) P-C4' energy: -113.206 flat angles C4'-P-C4' energy: -126.697 flat angles P-C4'-P energy: -84.037 tors. eta vs tors. theta energy: -128.347 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -1787.711949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.711949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.319311 (E_RNA) where: Base-Base interactions energy: -1289.667 where: short stacking energy: -538.552 Base-Backbone interact. energy: -0.132 local terms energy: -516.521106 where: bonds (distance) C4'-P energy: -98.870 bonds (distance) P-C4' energy: -101.379 flat angles C4'-P-C4' energy: -113.472 flat angles P-C4'-P energy: -85.324 tors. eta vs tors. theta energy: -117.476 Dist. restrs. and SS energy: 18.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -1741.435950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.435950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.014037 (E_RNA) where: Base-Base interactions energy: -1248.792 where: short stacking energy: -510.741 Base-Backbone interact. energy: -2.150 local terms energy: -508.071759 where: bonds (distance) C4'-P energy: -77.150 bonds (distance) P-C4' energy: -108.014 flat angles C4'-P-C4' energy: -110.160 flat angles P-C4'-P energy: -83.407 tors. eta vs tors. theta energy: -129.341 Dist. restrs. and SS energy: 17.578 (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: 237 Temperature: 1.157143 Total energy: -1704.937447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.937447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.111957 (E_RNA) where: Base-Base interactions energy: -1238.931 where: short stacking energy: -520.656 Base-Backbone interact. energy: -3.321 local terms energy: -477.860127 where: bonds (distance) C4'-P energy: -88.066 bonds (distance) P-C4' energy: -79.444 flat angles C4'-P-C4' energy: -111.464 flat angles P-C4'-P energy: -67.652 tors. eta vs tors. theta energy: -131.234 Dist. restrs. and SS energy: 15.175 (S_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: 237 Temperature: 1.221429 Total energy: -1485.741885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.741885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.483526 (E_RNA) where: Base-Base interactions energy: -1094.769 where: short stacking energy: -428.194 Base-Backbone interact. energy: 0.581 local terms energy: -422.295301 where: bonds (distance) C4'-P energy: -90.900 bonds (distance) P-C4' energy: -85.236 flat angles C4'-P-C4' energy: -106.794 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -89.199 Dist. restrs. and SS energy: 30.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -1404.450906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.450906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.517981 (E_RNA) where: Base-Base interactions energy: -1025.043 where: short stacking energy: -433.899 Base-Backbone interact. energy: -1.168 local terms energy: -403.307333 where: bonds (distance) C4'-P energy: -79.644 bonds (distance) P-C4' energy: -86.337 flat angles C4'-P-C4' energy: -105.191 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -79.806 Dist. restrs. and SS energy: 25.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1218.955946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.955946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.602233 (E_RNA) where: Base-Base interactions energy: -854.177 where: short stacking energy: -363.087 Base-Backbone interact. energy: -1.363 local terms energy: -386.062289 where: bonds (distance) C4'-P energy: -97.005 bonds (distance) P-C4' energy: -91.829 flat angles C4'-P-C4' energy: -86.279 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -72.091 Dist. restrs. and SS energy: 22.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2014.473627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.473627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.047835 (E_RNA) where: Base-Base interactions energy: -1411.872 where: short stacking energy: -626.482 Base-Backbone interact. energy: -2.223 local terms energy: -611.953326 where: bonds (distance) C4'-P energy: -116.328 bonds (distance) P-C4' energy: -114.949 flat angles C4'-P-C4' energy: -127.532 flat angles P-C4'-P energy: -93.131 tors. eta vs tors. theta energy: -160.014 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -1918.923869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.923869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.581391 (E_RNA) where: Base-Base interactions energy: -1389.113 where: short stacking energy: -547.623 Base-Backbone interact. energy: 1.479 local terms energy: -539.947061 where: bonds (distance) C4'-P energy: -100.717 bonds (distance) P-C4' energy: -116.238 flat angles C4'-P-C4' energy: -117.749 flat angles P-C4'-P energy: -69.580 tors. eta vs tors. theta energy: -135.663 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -1811.681270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.681270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.524722 (E_RNA) where: Base-Base interactions energy: -1316.957 where: short stacking energy: -541.129 Base-Backbone interact. energy: -1.934 local terms energy: -506.633563 where: bonds (distance) C4'-P energy: -100.705 bonds (distance) P-C4' energy: -93.432 flat angles C4'-P-C4' energy: -104.731 flat angles P-C4'-P energy: -67.736 tors. eta vs tors. theta energy: -140.029 Dist. restrs. and SS energy: 13.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -1731.190821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.190821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.706368 (E_RNA) where: Base-Base interactions energy: -1236.494 where: short stacking energy: -507.181 Base-Backbone interact. energy: -0.853 local terms energy: -507.359084 where: bonds (distance) C4'-P energy: -98.495 bonds (distance) P-C4' energy: -106.512 flat angles C4'-P-C4' energy: -113.214 flat angles P-C4'-P energy: -67.216 tors. eta vs tors. theta energy: -121.922 Dist. restrs. and SS energy: 13.516 (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: 8 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -1663.354665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.354665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.616010 (E_RNA) where: Base-Base interactions energy: -1225.849 where: short stacking energy: -476.971 Base-Backbone interact. energy: -0.634 local terms energy: -449.132869 where: bonds (distance) C4'-P energy: -90.851 bonds (distance) P-C4' energy: -76.334 flat angles C4'-P-C4' energy: -97.162 flat angles P-C4'-P energy: -66.792 tors. eta vs tors. theta energy: -117.994 Dist. restrs. and SS energy: 12.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -1498.077242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.077242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.993998 (E_RNA) where: Base-Base interactions energy: -1076.839 where: short stacking energy: -442.074 Base-Backbone interact. energy: -1.519 local terms energy: -443.636658 where: bonds (distance) C4'-P energy: -102.584 bonds (distance) P-C4' energy: -82.328 flat angles C4'-P-C4' energy: -93.154 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -102.576 Dist. restrs. and SS energy: 23.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -1373.167946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.167946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.682052 (E_RNA) where: Base-Base interactions energy: -982.423 where: short stacking energy: -403.837 Base-Backbone interact. energy: -0.375 local terms energy: -412.883525 where: bonds (distance) C4'-P energy: -89.168 bonds (distance) P-C4' energy: -89.085 flat angles C4'-P-C4' energy: -94.627 flat angles P-C4'-P energy: -57.019 tors. eta vs tors. theta energy: -82.984 Dist. restrs. and SS energy: 22.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1260.222772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.222772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.095675 (E_RNA) where: Base-Base interactions energy: -900.184 where: short stacking energy: -376.898 Base-Backbone interact. energy: -1.857 local terms energy: -386.054859 where: bonds (distance) C4'-P energy: -90.962 bonds (distance) P-C4' energy: -87.392 flat angles C4'-P-C4' energy: -72.450 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -72.789 Dist. restrs. and SS energy: 27.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1980.732987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.732987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.286197 (E_RNA) where: Base-Base interactions energy: -1411.473 where: short stacking energy: -624.680 Base-Backbone interact. energy: -3.556 local terms energy: -575.257633 where: bonds (distance) C4'-P energy: -107.288 bonds (distance) P-C4' energy: -107.509 flat angles C4'-P-C4' energy: -120.113 flat angles P-C4'-P energy: -87.933 tors. eta vs tors. theta energy: -152.415 Dist. restrs. and SS energy: 9.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -1874.100721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.100721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.120780 (E_RNA) where: Base-Base interactions energy: -1342.155 where: short stacking energy: -560.473 Base-Backbone interact. energy: -2.073 local terms energy: -540.892532 where: bonds (distance) C4'-P energy: -104.284 bonds (distance) P-C4' energy: -105.186 flat angles C4'-P-C4' energy: -117.338 flat angles P-C4'-P energy: -78.382 tors. eta vs tors. theta energy: -135.703 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -1868.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.435704 (E_RNA) where: Base-Base interactions energy: -1360.280 where: short stacking energy: -538.013 Base-Backbone interact. energy: -3.090 local terms energy: -517.065386 where: bonds (distance) C4'-P energy: -98.382 bonds (distance) P-C4' energy: -104.269 flat angles C4'-P-C4' energy: -110.540 flat angles P-C4'-P energy: -73.248 tors. eta vs tors. theta energy: -130.625 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -1725.575220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.575220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.534676 (E_RNA) where: Base-Base interactions energy: -1251.942 where: short stacking energy: -509.432 Base-Backbone interact. energy: -3.172 local terms energy: -481.420337 where: bonds (distance) C4'-P energy: -90.108 bonds (distance) P-C4' energy: -107.510 flat angles C4'-P-C4' energy: -97.615 flat angles P-C4'-P energy: -62.351 tors. eta vs tors. theta energy: -123.837 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: 4 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -1675.833403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.833403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.261511 (E_RNA) where: Base-Base interactions energy: -1215.603 where: short stacking energy: -499.341 Base-Backbone interact. energy: -1.396 local terms energy: -472.262655 where: bonds (distance) C4'-P energy: -97.023 bonds (distance) P-C4' energy: -89.282 flat angles C4'-P-C4' energy: -96.084 flat angles P-C4'-P energy: -67.368 tors. eta vs tors. theta energy: -122.506 Dist. restrs. and SS energy: 13.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -1514.715480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.715480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.085549 (E_RNA) where: Base-Base interactions energy: -1084.696 where: short stacking energy: -449.089 Base-Backbone interact. energy: -3.177 local terms energy: -447.213122 where: bonds (distance) C4'-P energy: -98.447 bonds (distance) P-C4' energy: -98.725 flat angles C4'-P-C4' energy: -96.759 flat angles P-C4'-P energy: -46.687 tors. eta vs tors. theta energy: -106.596 Dist. restrs. and SS energy: 20.370 (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: 3 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -1365.479924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.479924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.300316 (E_RNA) where: Base-Base interactions energy: -977.218 where: short stacking energy: -404.092 Base-Backbone interact. energy: 5.766 local terms energy: -421.848475 where: bonds (distance) C4'-P energy: -92.599 bonds (distance) P-C4' energy: -92.622 flat angles C4'-P-C4' energy: -94.663 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -80.223 Dist. restrs. and SS energy: 27.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1223.288935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.288935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.444610 (E_RNA) where: Base-Base interactions energy: -884.980 where: short stacking energy: -368.411 Base-Backbone interact. energy: 5.400 local terms energy: -361.865025 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -94.435 flat angles C4'-P-C4' energy: -86.240 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: 18.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1989.869417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.869417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.359846 (E_RNA) where: Base-Base interactions energy: -1412.373 where: short stacking energy: -616.228 Base-Backbone interact. energy: -0.249 local terms energy: -586.737860 where: bonds (distance) C4'-P energy: -101.082 bonds (distance) P-C4' energy: -118.321 flat angles C4'-P-C4' energy: -123.613 flat angles P-C4'-P energy: -89.994 tors. eta vs tors. theta energy: -153.728 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -1835.236032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.236032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.087463 (E_RNA) where: Base-Base interactions energy: -1292.747 where: short stacking energy: -531.019 Base-Backbone interact. energy: -1.797 local terms energy: -554.543712 where: bonds (distance) C4'-P energy: -119.393 bonds (distance) P-C4' energy: -119.460 flat angles C4'-P-C4' energy: -115.279 flat angles P-C4'-P energy: -68.426 tors. eta vs tors. theta energy: -131.986 Dist. restrs. and SS energy: 13.851 (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: 7 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -1855.911729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.911729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.210240 (E_RNA) where: Base-Base interactions energy: -1342.985 where: short stacking energy: -526.954 Base-Backbone interact. energy: 1.649 local terms energy: -519.873969 where: bonds (distance) C4'-P energy: -100.381 bonds (distance) P-C4' energy: -101.458 flat angles C4'-P-C4' energy: -118.940 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -133.272 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -1739.339519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.339519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.616751 (E_RNA) where: Base-Base interactions energy: -1248.204 where: short stacking energy: -529.551 Base-Backbone interact. energy: 4.717 local terms energy: -507.129865 where: bonds (distance) C4'-P energy: -96.405 bonds (distance) P-C4' energy: -105.133 flat angles C4'-P-C4' energy: -120.229 flat angles P-C4'-P energy: -67.348 tors. eta vs tors. theta energy: -118.015 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -1666.991685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.991685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.382265 (E_RNA) where: Base-Base interactions energy: -1202.373 where: short stacking energy: -494.838 Base-Backbone interact. energy: -2.588 local terms energy: -475.421620 where: bonds (distance) C4'-P energy: -87.332 bonds (distance) P-C4' energy: -96.768 flat angles C4'-P-C4' energy: -94.850 flat angles P-C4'-P energy: -71.121 tors. eta vs tors. theta energy: -125.351 Dist. restrs. and SS energy: 13.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -1549.782886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.782886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.802623 (E_RNA) where: Base-Base interactions energy: -1104.214 where: short stacking energy: -468.479 Base-Backbone interact. energy: -0.040 local terms energy: -476.549232 where: bonds (distance) C4'-P energy: -104.311 bonds (distance) P-C4' energy: -94.571 flat angles C4'-P-C4' energy: -105.290 flat angles P-C4'-P energy: -59.985 tors. eta vs tors. theta energy: -112.392 Dist. restrs. and SS energy: 31.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -1426.546644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.546644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.949939 (E_RNA) where: Base-Base interactions energy: -1036.637 where: short stacking energy: -436.181 Base-Backbone interact. energy: -0.017 local terms energy: -407.296105 where: bonds (distance) C4'-P energy: -74.889 bonds (distance) P-C4' energy: -80.588 flat angles C4'-P-C4' energy: -91.164 flat angles P-C4'-P energy: -65.947 tors. eta vs tors. theta energy: -94.709 Dist. restrs. and SS energy: 17.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1256.860759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.860759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.049537 (E_RNA) where: Base-Base interactions energy: -888.784 where: short stacking energy: -380.658 Base-Backbone interact. energy: 0.353 local terms energy: -399.618214 where: bonds (distance) C4'-P energy: -78.967 bonds (distance) P-C4' energy: -98.309 flat angles C4'-P-C4' energy: -96.316 flat angles P-C4'-P energy: -54.543 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 31.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1968.329306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.329306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.210155 (E_RNA) where: Base-Base interactions energy: -1405.226 where: short stacking energy: -602.775 Base-Backbone interact. energy: -0.890 local terms energy: -570.094577 where: bonds (distance) C4'-P energy: -102.528 bonds (distance) P-C4' energy: -110.634 flat angles C4'-P-C4' energy: -128.692 flat angles P-C4'-P energy: -66.761 tors. eta vs tors. theta energy: -161.479 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -1928.703579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.703579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.854749 (E_RNA) where: Base-Base interactions energy: -1421.427 where: short stacking energy: -558.334 Base-Backbone interact. energy: 3.443 local terms energy: -520.870676 where: bonds (distance) C4'-P energy: -87.210 bonds (distance) P-C4' energy: -101.800 flat angles C4'-P-C4' energy: -125.172 flat angles P-C4'-P energy: -71.483 tors. eta vs tors. theta energy: -135.204 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -1796.733495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.733495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.377365 (E_RNA) where: Base-Base interactions energy: -1271.664 where: short stacking energy: -539.190 Base-Backbone interact. energy: -2.180 local terms energy: -535.533679 where: bonds (distance) C4'-P energy: -107.939 bonds (distance) P-C4' energy: -100.503 flat angles C4'-P-C4' energy: -114.491 flat angles P-C4'-P energy: -80.386 tors. eta vs tors. theta energy: -132.214 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -1724.445188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.445188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.359524 (E_RNA) where: Base-Base interactions energy: -1266.673 where: short stacking energy: -534.211 Base-Backbone interact. energy: -2.327 local terms energy: -468.359887 where: bonds (distance) C4'-P energy: -86.182 bonds (distance) P-C4' energy: -96.719 flat angles C4'-P-C4' energy: -87.988 flat angles P-C4'-P energy: -72.447 tors. eta vs tors. theta energy: -125.024 Dist. restrs. and SS energy: 12.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -1698.051072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.051072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.247221 (E_RNA) where: Base-Base interactions energy: -1224.429 where: short stacking energy: -493.518 Base-Backbone interact. energy: -0.203 local terms energy: -486.614482 where: bonds (distance) C4'-P energy: -96.651 bonds (distance) P-C4' energy: -97.899 flat angles C4'-P-C4' energy: -105.364 flat angles P-C4'-P energy: -65.738 tors. eta vs tors. theta energy: -120.964 Dist. restrs. and SS energy: 13.196 (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: 241 Temperature: 1.221429 Total energy: -1490.227783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.227783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.854175 (E_RNA) where: Base-Base interactions energy: -1062.319 where: short stacking energy: -441.188 Base-Backbone interact. energy: -3.910 local terms energy: -457.625287 where: bonds (distance) C4'-P energy: -97.341 bonds (distance) P-C4' energy: -102.947 flat angles C4'-P-C4' energy: -91.038 flat angles P-C4'-P energy: -61.904 tors. eta vs tors. theta energy: -104.395 Dist. restrs. and SS energy: 33.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -1373.515425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.515425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.642616 (E_RNA) where: Base-Base interactions energy: -967.692 where: short stacking energy: -417.124 Base-Backbone interact. energy: -2.816 local terms energy: -428.134440 where: bonds (distance) C4'-P energy: -86.794 bonds (distance) P-C4' energy: -97.645 flat angles C4'-P-C4' energy: -89.955 flat angles P-C4'-P energy: -60.523 tors. eta vs tors. theta energy: -93.217 Dist. restrs. and SS energy: 25.127 (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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1244.418435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.418435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.542097 (E_RNA) where: Base-Base interactions energy: -888.011 where: short stacking energy: -370.800 Base-Backbone interact. energy: -3.770 local terms energy: -371.760596 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -79.855 flat angles C4'-P-C4' energy: -87.199 flat angles P-C4'-P energy: -54.218 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 19.124 (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: 242 Temperature: 0.900000 Total energy: -1961.621624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.621624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.379216 (E_RNA) where: Base-Base interactions energy: -1396.087 where: short stacking energy: -596.581 Base-Backbone interact. energy: -2.266 local terms energy: -571.026943 where: bonds (distance) C4'-P energy: -113.546 bonds (distance) P-C4' energy: -116.861 flat angles C4'-P-C4' energy: -115.438 flat angles P-C4'-P energy: -64.222 tors. eta vs tors. theta energy: -160.959 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -1910.525521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.525521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.011490 (E_RNA) where: Base-Base interactions energy: -1362.330 where: short stacking energy: -527.803 Base-Backbone interact. energy: -1.203 local terms energy: -555.479162 where: bonds (distance) C4'-P energy: -106.515 bonds (distance) P-C4' energy: -116.069 flat angles C4'-P-C4' energy: -116.038 flat angles P-C4'-P energy: -76.812 tors. eta vs tors. theta energy: -140.044 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -1829.144534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.144534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.474795 (E_RNA) where: Base-Base interactions energy: -1322.180 where: short stacking energy: -553.315 Base-Backbone interact. energy: -3.054 local terms energy: -518.240675 where: bonds (distance) C4'-P energy: -94.983 bonds (distance) P-C4' energy: -90.366 flat angles C4'-P-C4' energy: -125.675 flat angles P-C4'-P energy: -72.996 tors. eta vs tors. theta energy: -134.221 Dist. restrs. and SS energy: 14.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -1746.286028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.286028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.694779 (E_RNA) where: Base-Base interactions energy: -1264.363 where: short stacking energy: -528.769 Base-Backbone interact. energy: -3.073 local terms energy: -486.258976 where: bonds (distance) C4'-P energy: -95.270 bonds (distance) P-C4' energy: -93.409 flat angles C4'-P-C4' energy: -111.097 flat angles P-C4'-P energy: -66.857 tors. eta vs tors. theta energy: -119.625 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: 8 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -1688.523874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.523874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.148398 (E_RNA) where: Base-Base interactions energy: -1213.455 where: short stacking energy: -498.573 Base-Backbone interact. energy: -0.131 local terms energy: -490.561931 where: bonds (distance) C4'-P energy: -101.275 bonds (distance) P-C4' energy: -85.229 flat angles C4'-P-C4' energy: -104.951 flat angles P-C4'-P energy: -65.405 tors. eta vs tors. theta energy: -133.702 Dist. restrs. and SS energy: 15.625 (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: 1 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -1545.722005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.722005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.963686 (E_RNA) where: Base-Base interactions energy: -1092.386 where: short stacking energy: -448.272 Base-Backbone interact. energy: -1.151 local terms energy: -475.427290 where: bonds (distance) C4'-P energy: -98.052 bonds (distance) P-C4' energy: -108.584 flat angles C4'-P-C4' energy: -98.590 flat angles P-C4'-P energy: -60.789 tors. eta vs tors. theta energy: -109.412 Dist. restrs. and SS energy: 23.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -1380.645206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.645206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.238232 (E_RNA) where: Base-Base interactions energy: -973.617 where: short stacking energy: -413.317 Base-Backbone interact. energy: -4.197 local terms energy: -422.423963 where: bonds (distance) C4'-P energy: -79.498 bonds (distance) P-C4' energy: -99.844 flat angles C4'-P-C4' energy: -100.409 flat angles P-C4'-P energy: -61.213 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: 19.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1197.848250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.848250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.912410 (E_RNA) where: Base-Base interactions energy: -864.616 where: short stacking energy: -365.875 Base-Backbone interact. energy: 7.171 local terms energy: -369.467019 where: bonds (distance) C4'-P energy: -91.439 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -83.869 flat angles P-C4'-P energy: -58.556 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 29.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1961.884975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.884975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.071282 (E_RNA) where: Base-Base interactions energy: -1393.151 where: short stacking energy: -612.271 Base-Backbone interact. energy: -2.750 local terms energy: -575.170715 where: bonds (distance) C4'-P energy: -99.110 bonds (distance) P-C4' energy: -109.088 flat angles C4'-P-C4' energy: -126.937 flat angles P-C4'-P energy: -81.556 tors. eta vs tors. theta energy: -158.480 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -1893.592976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.592976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.152125 (E_RNA) where: Base-Base interactions energy: -1369.988 where: short stacking energy: -537.203 Base-Backbone interact. energy: -2.155 local terms energy: -536.009205 where: bonds (distance) C4'-P energy: -103.046 bonds (distance) P-C4' energy: -103.254 flat angles C4'-P-C4' energy: -126.816 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -131.739 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -1821.380484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.380484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.960105 (E_RNA) where: Base-Base interactions energy: -1277.406 where: short stacking energy: -532.455 Base-Backbone interact. energy: -2.529 local terms energy: -555.025089 where: bonds (distance) C4'-P energy: -111.715 bonds (distance) P-C4' energy: -117.660 flat angles C4'-P-C4' energy: -124.461 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -140.303 Dist. restrs. and SS energy: 13.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -1688.942892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.942892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.783321 (E_RNA) where: Base-Base interactions energy: -1203.561 where: short stacking energy: -481.456 Base-Backbone interact. energy: -3.761 local terms energy: -493.461575 where: bonds (distance) C4'-P energy: -94.647 bonds (distance) P-C4' energy: -110.573 flat angles C4'-P-C4' energy: -93.158 flat angles P-C4'-P energy: -83.310 tors. eta vs tors. theta energy: -111.774 Dist. restrs. and SS energy: 11.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -1658.568835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.568835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.801426 (E_RNA) where: Base-Base interactions energy: -1220.472 where: short stacking energy: -487.293 Base-Backbone interact. energy: 0.332 local terms energy: -449.660738 where: bonds (distance) C4'-P energy: -89.584 bonds (distance) P-C4' energy: -79.372 flat angles C4'-P-C4' energy: -111.852 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -109.092 Dist. restrs. and SS energy: 11.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -1520.440944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.440944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.596687 (E_RNA) where: Base-Base interactions energy: -1072.331 where: short stacking energy: -432.231 Base-Backbone interact. energy: 0.370 local terms energy: -478.635854 where: bonds (distance) C4'-P energy: -93.323 bonds (distance) P-C4' energy: -103.233 flat angles C4'-P-C4' energy: -102.844 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -107.808 Dist. restrs. and SS energy: 30.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -1408.952424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.952424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.460409 (E_RNA) where: Base-Base interactions energy: -1015.456 where: short stacking energy: -445.777 Base-Backbone interact. energy: -0.352 local terms energy: -415.652915 where: bonds (distance) C4'-P energy: -93.032 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -96.804 flat angles P-C4'-P energy: -66.551 tors. eta vs tors. theta energy: -83.394 Dist. restrs. and SS energy: 22.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1234.936249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.936249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.111386 (E_RNA) where: Base-Base interactions energy: -901.164 where: short stacking energy: -387.302 Base-Backbone interact. energy: 6.908 local terms energy: -361.854874 where: bonds (distance) C4'-P energy: -67.186 bonds (distance) P-C4' energy: -84.941 flat angles C4'-P-C4' energy: -85.200 flat angles P-C4'-P energy: -47.352 tors. eta vs tors. theta energy: -77.177 Dist. restrs. and SS energy: 21.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1971.690188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.690188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.604949 (E_RNA) where: Base-Base interactions energy: -1415.774 where: short stacking energy: -612.641 Base-Backbone interact. energy: -2.072 local terms energy: -561.758782 where: bonds (distance) C4'-P energy: -95.095 bonds (distance) P-C4' energy: -103.892 flat angles C4'-P-C4' energy: -122.676 flat angles P-C4'-P energy: -81.204 tors. eta vs tors. theta energy: -158.892 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -1893.150059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.150059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.402792 (E_RNA) where: Base-Base interactions energy: -1359.943 where: short stacking energy: -532.092 Base-Backbone interact. energy: -1.484 local terms energy: -547.975586 where: bonds (distance) C4'-P energy: -107.150 bonds (distance) P-C4' energy: -113.126 flat angles C4'-P-C4' energy: -124.377 flat angles P-C4'-P energy: -78.678 tors. eta vs tors. theta energy: -124.644 Dist. restrs. and SS energy: 16.253 (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: 5 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -1828.078655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.078655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.373970 (E_RNA) where: Base-Base interactions energy: -1323.609 where: short stacking energy: -545.969 Base-Backbone interact. energy: -1.371 local terms energy: -513.393365 where: bonds (distance) C4'-P energy: -91.432 bonds (distance) P-C4' energy: -111.113 flat angles C4'-P-C4' energy: -108.010 flat angles P-C4'-P energy: -72.457 tors. eta vs tors. theta energy: -130.380 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -1716.102277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.102277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.599122 (E_RNA) where: Base-Base interactions energy: -1228.020 where: short stacking energy: -488.643 Base-Backbone interact. energy: -1.882 local terms energy: -501.697442 where: bonds (distance) C4'-P energy: -105.561 bonds (distance) P-C4' energy: -97.235 flat angles C4'-P-C4' energy: -106.131 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -123.900 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -1711.009411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.009411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.713763 (E_RNA) where: Base-Base interactions energy: -1238.074 where: short stacking energy: -515.594 Base-Backbone interact. energy: 2.531 local terms energy: -485.170947 where: bonds (distance) C4'-P energy: -93.581 bonds (distance) P-C4' energy: -103.602 flat angles C4'-P-C4' energy: -111.725 flat angles P-C4'-P energy: -64.766 tors. eta vs tors. theta energy: -111.496 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -1498.775612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.775612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.323512 (E_RNA) where: Base-Base interactions energy: -1084.369 where: short stacking energy: -447.925 Base-Backbone interact. energy: -0.283 local terms energy: -446.671068 where: bonds (distance) C4'-P energy: -87.995 bonds (distance) P-C4' energy: -83.434 flat angles C4'-P-C4' energy: -101.970 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -110.845 Dist. restrs. and SS energy: 32.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -1382.922026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.922026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.321907 (E_RNA) where: Base-Base interactions energy: -993.634 where: short stacking energy: -424.305 Base-Backbone interact. energy: 0.466 local terms energy: -409.153945 where: bonds (distance) C4'-P energy: -88.566 bonds (distance) P-C4' energy: -101.263 flat angles C4'-P-C4' energy: -89.784 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -81.853 Dist. restrs. and SS energy: 19.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1250.204597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.204597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.513032 (E_RNA) where: Base-Base interactions energy: -866.916 where: short stacking energy: -361.495 Base-Backbone interact. energy: -3.168 local terms energy: -400.429952 where: bonds (distance) C4'-P energy: -90.150 bonds (distance) P-C4' energy: -93.319 flat angles C4'-P-C4' energy: -82.830 flat angles P-C4'-P energy: -63.504 tors. eta vs tors. theta energy: -70.628 Dist. restrs. and SS energy: 20.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1986.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.569359 (E_RNA) where: Base-Base interactions energy: -1403.691 where: short stacking energy: -609.328 Base-Backbone interact. energy: -1.309 local terms energy: -594.569697 where: bonds (distance) C4'-P energy: -112.562 bonds (distance) P-C4' energy: -109.121 flat angles C4'-P-C4' energy: -121.713 flat angles P-C4'-P energy: -89.467 tors. eta vs tors. theta energy: -161.706 Dist. restrs. and SS energy: 12.666 (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: 7 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -1954.842407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.842407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.131812 (E_RNA) where: Base-Base interactions energy: -1421.919 where: short stacking energy: -562.301 Base-Backbone interact. energy: -1.296 local terms energy: -540.916785 where: bonds (distance) C4'-P energy: -100.555 bonds (distance) P-C4' energy: -106.654 flat angles C4'-P-C4' energy: -122.752 flat angles P-C4'-P energy: -80.983 tors. eta vs tors. theta energy: -129.973 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -1841.105569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.105569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.633607 (E_RNA) where: Base-Base interactions energy: -1335.201 where: short stacking energy: -532.469 Base-Backbone interact. energy: 0.428 local terms energy: -520.861181 where: bonds (distance) C4'-P energy: -104.526 bonds (distance) P-C4' energy: -103.073 flat angles C4'-P-C4' energy: -109.038 flat angles P-C4'-P energy: -64.364 tors. eta vs tors. theta energy: -139.859 Dist. restrs. and SS energy: 14.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -1736.413714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.413714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.965210 (E_RNA) where: Base-Base interactions energy: -1280.098 where: short stacking energy: -526.165 Base-Backbone interact. energy: 2.562 local terms energy: -475.429031 where: bonds (distance) C4'-P energy: -76.655 bonds (distance) P-C4' energy: -96.119 flat angles C4'-P-C4' energy: -106.218 flat angles P-C4'-P energy: -68.297 tors. eta vs tors. theta energy: -128.140 Dist. restrs. and SS energy: 16.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -1696.045828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.045828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.570753 (E_RNA) where: Base-Base interactions energy: -1218.648 where: short stacking energy: -521.081 Base-Backbone interact. energy: 0.593 local terms energy: -485.515681 where: bonds (distance) C4'-P energy: -84.160 bonds (distance) P-C4' energy: -93.134 flat angles C4'-P-C4' energy: -108.188 flat angles P-C4'-P energy: -78.716 tors. eta vs tors. theta energy: -121.319 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -1531.666652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.666652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.946499 (E_RNA) where: Base-Base interactions energy: -1095.733 where: short stacking energy: -457.662 Base-Backbone interact. energy: 0.761 local terms energy: -463.974797 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -96.718 flat angles C4'-P-C4' energy: -106.613 flat angles P-C4'-P energy: -62.982 tors. eta vs tors. theta energy: -121.190 Dist. restrs. and SS energy: 27.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -1377.546811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.546811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.537753 (E_RNA) where: Base-Base interactions energy: -997.645 where: short stacking energy: -432.430 Base-Backbone interact. energy: 1.617 local terms energy: -397.509508 where: bonds (distance) C4'-P energy: -86.993 bonds (distance) P-C4' energy: -83.412 flat angles C4'-P-C4' energy: -93.475 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -77.586 Dist. restrs. and SS energy: 15.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1197.256048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.256048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.551012 (E_RNA) where: Base-Base interactions energy: -860.990 where: short stacking energy: -356.082 Base-Backbone interact. energy: -1.370 local terms energy: -358.191332 where: bonds (distance) C4'-P energy: -73.304 bonds (distance) P-C4' energy: -89.110 flat angles C4'-P-C4' energy: -79.572 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: 23.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2005.458704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.458704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.681537 (E_RNA) where: Base-Base interactions energy: -1426.394 where: short stacking energy: -626.277 Base-Backbone interact. energy: -4.477 local terms energy: -584.810212 where: bonds (distance) C4'-P energy: -108.469 bonds (distance) P-C4' energy: -113.819 flat angles C4'-P-C4' energy: -122.765 flat angles P-C4'-P energy: -83.367 tors. eta vs tors. theta energy: -156.391 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -1927.576263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.576263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.981992 (E_RNA) where: Base-Base interactions energy: -1402.742 where: short stacking energy: -546.975 Base-Backbone interact. energy: 1.589 local terms energy: -537.829819 where: bonds (distance) C4'-P energy: -91.396 bonds (distance) P-C4' energy: -106.233 flat angles C4'-P-C4' energy: -122.246 flat angles P-C4'-P energy: -83.264 tors. eta vs tors. theta energy: -134.690 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -1821.800239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.800239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.326022 (E_RNA) where: Base-Base interactions energy: -1318.873 where: short stacking energy: -524.935 Base-Backbone interact. energy: -1.601 local terms energy: -513.851615 where: bonds (distance) C4'-P energy: -98.777 bonds (distance) P-C4' energy: -99.471 flat angles C4'-P-C4' energy: -106.844 flat angles P-C4'-P energy: -85.235 tors. eta vs tors. theta energy: -123.524 Dist. restrs. and SS energy: 12.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -1760.033731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.033731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.212043 (E_RNA) where: Base-Base interactions energy: -1277.855 where: short stacking energy: -505.661 Base-Backbone interact. energy: -2.944 local terms energy: -491.412613 where: bonds (distance) C4'-P energy: -98.115 bonds (distance) P-C4' energy: -97.881 flat angles C4'-P-C4' energy: -111.506 flat angles P-C4'-P energy: -73.035 tors. eta vs tors. theta energy: -110.876 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -1670.444671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.444671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.744972 (E_RNA) where: Base-Base interactions energy: -1203.886 where: short stacking energy: -486.344 Base-Backbone interact. energy: 1.564 local terms energy: -477.422936 where: bonds (distance) C4'-P energy: -86.921 bonds (distance) P-C4' energy: -113.281 flat angles C4'-P-C4' energy: -100.339 flat angles P-C4'-P energy: -73.304 tors. eta vs tors. theta energy: -103.577 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: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -1551.502526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.502526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.947386 (E_RNA) where: Base-Base interactions energy: -1101.645 where: short stacking energy: -480.759 Base-Backbone interact. energy: -2.217 local terms energy: -474.084962 where: bonds (distance) C4'-P energy: -80.305 bonds (distance) P-C4' energy: -92.206 flat angles C4'-P-C4' energy: -110.406 flat angles P-C4'-P energy: -74.809 tors. eta vs tors. theta energy: -116.358 Dist. restrs. and SS energy: 26.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -1393.849217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.849217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.761117 (E_RNA) where: Base-Base interactions energy: -1027.587 where: short stacking energy: -408.718 Base-Backbone interact. energy: -2.816 local terms energy: -377.358495 where: bonds (distance) C4'-P energy: -74.748 bonds (distance) P-C4' energy: -90.979 flat angles C4'-P-C4' energy: -87.870 flat angles P-C4'-P energy: -51.059 tors. eta vs tors. theta energy: -72.702 Dist. restrs. and SS energy: 13.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1223.677794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.677794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.815391 (E_RNA) where: Base-Base interactions energy: -857.559 where: short stacking energy: -367.215 Base-Backbone interact. energy: -1.180 local terms energy: -392.076496 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -83.149 flat angles C4'-P-C4' energy: -105.766 flat angles P-C4'-P energy: -59.867 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: 27.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2000.780522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.780522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.862727 (E_RNA) where: Base-Base interactions energy: -1428.601 where: short stacking energy: -606.943 Base-Backbone interact. energy: -1.153 local terms energy: -582.108053 where: bonds (distance) C4'-P energy: -106.619 bonds (distance) P-C4' energy: -118.803 flat angles C4'-P-C4' energy: -127.534 flat angles P-C4'-P energy: -69.640 tors. eta vs tors. theta energy: -159.512 Dist. restrs. and SS energy: 11.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -1907.556291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.556291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.355759 (E_RNA) where: Base-Base interactions energy: -1377.982 where: short stacking energy: -572.861 Base-Backbone interact. energy: 0.328 local terms energy: -537.701918 where: bonds (distance) C4'-P energy: -109.173 bonds (distance) P-C4' energy: -105.406 flat angles C4'-P-C4' energy: -112.373 flat angles P-C4'-P energy: -70.389 tors. eta vs tors. theta energy: -140.362 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -1805.081849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.081849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.684544 (E_RNA) where: Base-Base interactions energy: -1297.738 where: short stacking energy: -538.976 Base-Backbone interact. energy: -1.349 local terms energy: -521.597803 where: bonds (distance) C4'-P energy: -92.838 bonds (distance) P-C4' energy: -116.117 flat angles C4'-P-C4' energy: -118.938 flat angles P-C4'-P energy: -68.975 tors. eta vs tors. theta energy: -124.729 Dist. restrs. and SS energy: 15.603 (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: 8 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -1750.940614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.940614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.210965 (E_RNA) where: Base-Base interactions energy: -1279.144 where: short stacking energy: -497.644 Base-Backbone interact. energy: -3.838 local terms energy: -480.229008 where: bonds (distance) C4'-P energy: -85.423 bonds (distance) P-C4' energy: -106.255 flat angles C4'-P-C4' energy: -101.452 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -123.204 Dist. restrs. and SS energy: 12.270 (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: 4 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -1704.755609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.755609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.393764 (E_RNA) where: Base-Base interactions energy: -1217.712 where: short stacking energy: -505.907 Base-Backbone interact. energy: 0.566 local terms energy: -495.247652 where: bonds (distance) C4'-P energy: -89.237 bonds (distance) P-C4' energy: -93.389 flat angles C4'-P-C4' energy: -115.470 flat angles P-C4'-P energy: -75.922 tors. eta vs tors. theta energy: -121.229 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: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -1498.820347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.820347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.561677 (E_RNA) where: Base-Base interactions energy: -1069.627 where: short stacking energy: -446.342 Base-Backbone interact. energy: -1.162 local terms energy: -449.772902 where: bonds (distance) C4'-P energy: -86.070 bonds (distance) P-C4' energy: -97.552 flat angles C4'-P-C4' energy: -103.976 flat angles P-C4'-P energy: -59.025 tors. eta vs tors. theta energy: -103.150 Dist. restrs. and SS energy: 21.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -1433.037130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.037130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.002379 (E_RNA) where: Base-Base interactions energy: -1027.975 where: short stacking energy: -410.228 Base-Backbone interact. energy: 1.240 local terms energy: -420.267051 where: bonds (distance) C4'-P energy: -109.525 bonds (distance) P-C4' energy: -87.127 flat angles C4'-P-C4' energy: -90.205 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -95.729 Dist. restrs. and SS energy: 13.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1205.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.283786 (E_RNA) where: Base-Base interactions energy: -865.378 where: short stacking energy: -347.491 Base-Backbone interact. energy: 0.935 local terms energy: -367.841222 where: bonds (distance) C4'-P energy: -74.983 bonds (distance) P-C4' energy: -77.756 flat angles C4'-P-C4' energy: -94.824 flat angles P-C4'-P energy: -48.252 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: 26.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1972.316777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.316777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.251038 (E_RNA) where: Base-Base interactions energy: -1418.404 where: short stacking energy: -624.949 Base-Backbone interact. energy: -0.967 local terms energy: -564.879627 where: bonds (distance) C4'-P energy: -97.664 bonds (distance) P-C4' energy: -115.201 flat angles C4'-P-C4' energy: -120.097 flat angles P-C4'-P energy: -71.807 tors. eta vs tors. theta energy: -160.112 Dist. restrs. and SS energy: 11.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -1890.132306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.132306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.650566 (E_RNA) where: Base-Base interactions energy: -1387.272 where: short stacking energy: -543.000 Base-Backbone interact. energy: -2.873 local terms energy: -505.506128 where: bonds (distance) C4'-P energy: -102.960 bonds (distance) P-C4' energy: -103.876 flat angles C4'-P-C4' energy: -97.285 flat angles P-C4'-P energy: -70.107 tors. eta vs tors. theta energy: -131.277 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: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -1808.891975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.891975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.999662 (E_RNA) where: Base-Base interactions energy: -1326.777 where: short stacking energy: -534.606 Base-Backbone interact. energy: -1.146 local terms energy: -495.076322 where: bonds (distance) C4'-P energy: -85.525 bonds (distance) P-C4' energy: -102.917 flat angles C4'-P-C4' energy: -113.606 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -125.632 Dist. restrs. and SS energy: 14.108 (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: 248 Temperature: 1.092857 Total energy: -1771.462764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.462764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.920279 (E_RNA) where: Base-Base interactions energy: -1283.577 where: short stacking energy: -526.522 Base-Backbone interact. energy: -1.696 local terms energy: -506.647082 where: bonds (distance) C4'-P energy: -102.267 bonds (distance) P-C4' energy: -100.749 flat angles C4'-P-C4' energy: -102.809 flat angles P-C4'-P energy: -66.762 tors. eta vs tors. theta energy: -134.061 Dist. restrs. and SS energy: 20.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -1711.785458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.785458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.895637 (E_RNA) where: Base-Base interactions energy: -1229.872 where: short stacking energy: -515.041 Base-Backbone interact. energy: 0.388 local terms energy: -498.411706 where: bonds (distance) C4'-P energy: -93.530 bonds (distance) P-C4' energy: -102.981 flat angles C4'-P-C4' energy: -105.709 flat angles P-C4'-P energy: -63.366 tors. eta vs tors. theta energy: -132.826 Dist. restrs. and SS energy: 16.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -1544.915419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.915419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.813251 (E_RNA) where: Base-Base interactions energy: -1109.023 where: short stacking energy: -446.841 Base-Backbone interact. energy: -3.203 local terms energy: -453.587641 where: bonds (distance) C4'-P energy: -96.302 bonds (distance) P-C4' energy: -83.848 flat angles C4'-P-C4' energy: -108.583 flat angles P-C4'-P energy: -61.692 tors. eta vs tors. theta energy: -103.162 Dist. restrs. and SS energy: 20.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -1379.296182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.296182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.315078 (E_RNA) where: Base-Base interactions energy: -1002.323 where: short stacking energy: -399.277 Base-Backbone interact. energy: -2.858 local terms energy: -391.134857 where: bonds (distance) C4'-P energy: -72.529 bonds (distance) P-C4' energy: -87.987 flat angles C4'-P-C4' energy: -84.755 flat angles P-C4'-P energy: -64.237 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 17.019 (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: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1229.049471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.049471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.387293 (E_RNA) where: Base-Base interactions energy: -858.824 where: short stacking energy: -336.682 Base-Backbone interact. energy: -1.329 local terms energy: -393.235024 where: bonds (distance) C4'-P energy: -76.767 bonds (distance) P-C4' energy: -92.733 flat angles C4'-P-C4' energy: -105.449 flat angles P-C4'-P energy: -63.771 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: 24.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1990.089474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.089474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.959916 (E_RNA) where: Base-Base interactions energy: -1412.977 where: short stacking energy: -612.830 Base-Backbone interact. energy: -1.212 local terms energy: -585.770845 where: bonds (distance) C4'-P energy: -107.845 bonds (distance) P-C4' energy: -110.866 flat angles C4'-P-C4' energy: -134.914 flat angles P-C4'-P energy: -74.257 tors. eta vs tors. theta energy: -157.888 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -1922.224645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.224645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.773119 (E_RNA) where: Base-Base interactions energy: -1377.462 where: short stacking energy: -567.731 Base-Backbone interact. energy: -1.654 local terms energy: -552.657172 where: bonds (distance) C4'-P energy: -98.016 bonds (distance) P-C4' energy: -107.651 flat angles C4'-P-C4' energy: -105.019 flat angles P-C4'-P energy: -95.314 tors. eta vs tors. theta energy: -146.657 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -1786.485932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.485932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.715218 (E_RNA) where: Base-Base interactions energy: -1281.889 where: short stacking energy: -523.886 Base-Backbone interact. energy: -2.432 local terms energy: -516.394436 where: bonds (distance) C4'-P energy: -101.495 bonds (distance) P-C4' energy: -98.369 flat angles C4'-P-C4' energy: -118.731 flat angles P-C4'-P energy: -71.177 tors. eta vs tors. theta energy: -126.623 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -1747.023148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.023148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.433212 (E_RNA) where: Base-Base interactions energy: -1262.541 where: short stacking energy: -512.469 Base-Backbone interact. energy: 0.672 local terms energy: -503.564450 where: bonds (distance) C4'-P energy: -99.639 bonds (distance) P-C4' energy: -74.426 flat angles C4'-P-C4' energy: -112.576 flat angles P-C4'-P energy: -82.454 tors. eta vs tors. theta energy: -134.469 Dist. restrs. and SS energy: 18.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -1709.801932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.801932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.547482 (E_RNA) where: Base-Base interactions energy: -1236.930 where: short stacking energy: -524.534 Base-Backbone interact. energy: -2.850 local terms energy: -487.767331 where: bonds (distance) C4'-P energy: -87.125 bonds (distance) P-C4' energy: -96.702 flat angles C4'-P-C4' energy: -105.587 flat angles P-C4'-P energy: -71.033 tors. eta vs tors. theta energy: -127.320 Dist. restrs. and SS energy: 17.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -1499.185993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.185993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.381617 (E_RNA) where: Base-Base interactions energy: -1080.907 where: short stacking energy: -454.155 Base-Backbone interact. energy: -2.353 local terms energy: -440.121793 where: bonds (distance) C4'-P energy: -94.011 bonds (distance) P-C4' energy: -95.040 flat angles C4'-P-C4' energy: -94.231 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -109.045 Dist. restrs. and SS energy: 24.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -1397.202993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.202993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.732590 (E_RNA) where: Base-Base interactions energy: -975.018 where: short stacking energy: -412.086 Base-Backbone interact. energy: -1.571 local terms energy: -434.143170 where: bonds (distance) C4'-P energy: -89.217 bonds (distance) P-C4' energy: -101.049 flat angles C4'-P-C4' energy: -98.139 flat angles P-C4'-P energy: -67.857 tors. eta vs tors. theta energy: -77.881 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1268.582230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.582230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.859836 (E_RNA) where: Base-Base interactions energy: -934.312 where: short stacking energy: -390.406 Base-Backbone interact. energy: 7.157 local terms energy: -362.704603 where: bonds (distance) C4'-P energy: -70.413 bonds (distance) P-C4' energy: -88.728 flat angles C4'-P-C4' energy: -100.562 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -75.075 Dist. restrs. and SS energy: 21.278 (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: 250 Temperature: 0.900000 Total energy: -1991.328847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.328847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.852062 (E_RNA) where: Base-Base interactions energy: -1409.687 where: short stacking energy: -630.523 Base-Backbone interact. energy: -0.494 local terms energy: -589.671825 where: bonds (distance) C4'-P energy: -106.858 bonds (distance) P-C4' energy: -113.732 flat angles C4'-P-C4' energy: -129.178 flat angles P-C4'-P energy: -75.586 tors. eta vs tors. theta energy: -164.317 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -1909.733098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.733098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.768462 (E_RNA) where: Base-Base interactions energy: -1394.688 where: short stacking energy: -560.771 Base-Backbone interact. energy: -1.022 local terms energy: -523.058993 where: bonds (distance) C4'-P energy: -93.294 bonds (distance) P-C4' energy: -95.917 flat angles C4'-P-C4' energy: -122.910 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -143.424 Dist. restrs. and SS energy: 9.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -1792.370799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.370799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.926704 (E_RNA) where: Base-Base interactions energy: -1289.134 where: short stacking energy: -527.554 Base-Backbone interact. energy: -4.071 local terms energy: -517.722450 where: bonds (distance) C4'-P energy: -104.308 bonds (distance) P-C4' energy: -103.351 flat angles C4'-P-C4' energy: -115.294 flat angles P-C4'-P energy: -74.279 tors. eta vs tors. theta energy: -120.490 Dist. restrs. and SS energy: 18.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -1814.434745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.434745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.711517 (E_RNA) where: Base-Base interactions energy: -1318.882 where: short stacking energy: -563.688 Base-Backbone interact. energy: 0.259 local terms energy: -506.089046 where: bonds (distance) C4'-P energy: -90.242 bonds (distance) P-C4' energy: -87.798 flat angles C4'-P-C4' energy: -117.126 flat angles P-C4'-P energy: -72.453 tors. eta vs tors. theta energy: -138.470 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -1718.345399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.345399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.704635 (E_RNA) where: Base-Base interactions energy: -1231.446 where: short stacking energy: -503.050 Base-Backbone interact. energy: 2.548 local terms energy: -497.806323 where: bonds (distance) C4'-P energy: -91.424 bonds (distance) P-C4' energy: -110.250 flat angles C4'-P-C4' energy: -107.273 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -129.912 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -1530.082260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.082260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.228592 (E_RNA) where: Base-Base interactions energy: -1101.974 where: short stacking energy: -475.510 Base-Backbone interact. energy: -1.974 local terms energy: -456.280004 where: bonds (distance) C4'-P energy: -83.433 bonds (distance) P-C4' energy: -93.179 flat angles C4'-P-C4' energy: -109.913 flat angles P-C4'-P energy: -54.919 tors. eta vs tors. theta energy: -114.835 Dist. restrs. and SS energy: 30.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -1312.774770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.774770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.219995 (E_RNA) where: Base-Base interactions energy: -933.693 where: short stacking energy: -422.857 Base-Backbone interact. energy: 1.640 local terms energy: -404.166586 where: bonds (distance) C4'-P energy: -82.748 bonds (distance) P-C4' energy: -89.059 flat angles C4'-P-C4' energy: -89.733 flat angles P-C4'-P energy: -55.673 tors. eta vs tors. theta energy: -86.953 Dist. restrs. and SS energy: 23.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1361.088810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.088810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.878765 (E_RNA) where: Base-Base interactions energy: -974.723 where: short stacking energy: -400.306 Base-Backbone interact. energy: -0.662 local terms energy: -399.493956 where: bonds (distance) C4'-P energy: -81.774 bonds (distance) P-C4' energy: -83.924 flat angles C4'-P-C4' energy: -85.400 flat angles P-C4'-P energy: -64.394 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: 13.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1999.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.301155 (E_RNA) where: Base-Base interactions energy: -1429.907 where: short stacking energy: -624.512 Base-Backbone interact. energy: -3.847 local terms energy: -575.547523 where: bonds (distance) C4'-P energy: -105.301 bonds (distance) P-C4' energy: -110.016 flat angles C4'-P-C4' energy: -120.108 flat angles P-C4'-P energy: -75.312 tors. eta vs tors. theta energy: -164.810 Dist. restrs. and SS energy: 9.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -1924.716613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.716613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.238816 (E_RNA) where: Base-Base interactions energy: -1384.419 where: short stacking energy: -556.583 Base-Backbone interact. energy: 2.905 local terms energy: -551.725478 where: bonds (distance) C4'-P energy: -100.795 bonds (distance) P-C4' energy: -117.233 flat angles C4'-P-C4' energy: -124.176 flat angles P-C4'-P energy: -78.158 tors. eta vs tors. theta energy: -131.364 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -1795.287927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.287927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.701615 (E_RNA) where: Base-Base interactions energy: -1308.169 where: short stacking energy: -557.362 Base-Backbone interact. energy: -0.006 local terms energy: -508.526848 where: bonds (distance) C4'-P energy: -92.343 bonds (distance) P-C4' energy: -108.567 flat angles C4'-P-C4' energy: -102.994 flat angles P-C4'-P energy: -77.311 tors. eta vs tors. theta energy: -127.312 Dist. restrs. and SS energy: 21.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -1794.241866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.241866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.425610 (E_RNA) where: Base-Base interactions energy: -1276.257 where: short stacking energy: -514.199 Base-Backbone interact. energy: 1.424 local terms energy: -528.593068 where: bonds (distance) C4'-P energy: -92.655 bonds (distance) P-C4' energy: -115.078 flat angles C4'-P-C4' energy: -105.578 flat angles P-C4'-P energy: -78.011 tors. eta vs tors. theta energy: -137.271 Dist. restrs. and SS energy: 9.184 (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: 4 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -1734.815832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.815832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.558629 (E_RNA) where: Base-Base interactions energy: -1236.622 where: short stacking energy: -503.343 Base-Backbone interact. energy: -0.233 local terms energy: -508.704249 where: bonds (distance) C4'-P energy: -105.078 bonds (distance) P-C4' energy: -107.147 flat angles C4'-P-C4' energy: -102.526 flat angles P-C4'-P energy: -70.744 tors. eta vs tors. theta energy: -123.210 Dist. restrs. and SS energy: 10.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -1560.886847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.886847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.120207 (E_RNA) where: Base-Base interactions energy: -1128.887 where: short stacking energy: -465.343 Base-Backbone interact. energy: -1.658 local terms energy: -454.574726 where: bonds (distance) C4'-P energy: -85.971 bonds (distance) P-C4' energy: -79.269 flat angles C4'-P-C4' energy: -111.432 flat angles P-C4'-P energy: -67.715 tors. eta vs tors. theta energy: -110.188 Dist. restrs. and SS energy: 24.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -1337.981683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.981683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.115047 (E_RNA) where: Base-Base interactions energy: -963.300 where: short stacking energy: -419.094 Base-Backbone interact. energy: -0.108 local terms energy: -394.707403 where: bonds (distance) C4'-P energy: -77.982 bonds (distance) P-C4' energy: -88.101 flat angles C4'-P-C4' energy: -87.417 flat angles P-C4'-P energy: -54.377 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: 20.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1299.062931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.062931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.728192 (E_RNA) where: Base-Base interactions energy: -894.897 where: short stacking energy: -389.496 Base-Backbone interact. energy: 6.695 local terms energy: -427.525544 where: bonds (distance) C4'-P energy: -97.027 bonds (distance) P-C4' energy: -93.800 flat angles C4'-P-C4' energy: -99.034 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -78.431 Dist. restrs. and SS energy: 16.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2011.986103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.986103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.107414 (E_RNA) where: Base-Base interactions energy: -1429.433 where: short stacking energy: -614.055 Base-Backbone interact. energy: -3.341 local terms energy: -587.334244 where: bonds (distance) C4'-P energy: -110.028 bonds (distance) P-C4' energy: -120.599 flat angles C4'-P-C4' energy: -126.984 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: -158.061 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -1934.617226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.617226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.422746 (E_RNA) where: Base-Base interactions energy: -1408.910 where: short stacking energy: -553.729 Base-Backbone interact. energy: -1.778 local terms energy: -533.735007 where: bonds (distance) C4'-P energy: -110.899 bonds (distance) P-C4' energy: -102.963 flat angles C4'-P-C4' energy: -110.118 flat angles P-C4'-P energy: -68.126 tors. eta vs tors. theta energy: -141.628 Dist. restrs. and SS energy: 9.806 (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: 8 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -1798.011924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.011924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.494902 (E_RNA) where: Base-Base interactions energy: -1291.328 where: short stacking energy: -525.122 Base-Backbone interact. energy: 2.401 local terms energy: -527.567864 where: bonds (distance) C4'-P energy: -109.834 bonds (distance) P-C4' energy: -117.709 flat angles C4'-P-C4' energy: -107.945 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -131.499 Dist. restrs. and SS energy: 18.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -1766.153261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.153261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.681650 (E_RNA) where: Base-Base interactions energy: -1276.277 where: short stacking energy: -549.631 Base-Backbone interact. energy: -2.101 local terms energy: -511.303400 where: bonds (distance) C4'-P energy: -105.189 bonds (distance) P-C4' energy: -96.140 flat angles C4'-P-C4' energy: -106.214 flat angles P-C4'-P energy: -71.786 tors. eta vs tors. theta energy: -131.975 Dist. restrs. and SS energy: 23.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -1754.338718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.338718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.941433 (E_RNA) where: Base-Base interactions energy: -1256.779 where: short stacking energy: -507.936 Base-Backbone interact. energy: -4.140 local terms energy: -505.022600 where: bonds (distance) C4'-P energy: -93.064 bonds (distance) P-C4' energy: -107.829 flat angles C4'-P-C4' energy: -109.105 flat angles P-C4'-P energy: -66.601 tors. eta vs tors. theta energy: -128.425 Dist. restrs. and SS energy: 11.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -1508.707911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.707911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.072764 (E_RNA) where: Base-Base interactions energy: -1081.134 where: short stacking energy: -463.285 Base-Backbone interact. energy: -1.675 local terms energy: -457.263886 where: bonds (distance) C4'-P energy: -96.532 bonds (distance) P-C4' energy: -95.407 flat angles C4'-P-C4' energy: -102.794 flat angles P-C4'-P energy: -50.796 tors. eta vs tors. theta energy: -111.735 Dist. restrs. and SS energy: 31.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -1332.972609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.972609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.786674 (E_RNA) where: Base-Base interactions energy: -932.910 where: short stacking energy: -391.897 Base-Backbone interact. energy: 3.497 local terms energy: -428.374188 where: bonds (distance) C4'-P energy: -90.845 bonds (distance) P-C4' energy: -96.337 flat angles C4'-P-C4' energy: -105.754 flat angles P-C4'-P energy: -66.347 tors. eta vs tors. theta energy: -69.091 Dist. restrs. and SS energy: 24.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1275.675777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.675777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.893363 (E_RNA) where: Base-Base interactions energy: -918.893 where: short stacking energy: -377.500 Base-Backbone interact. energy: -1.098 local terms energy: -382.903180 where: bonds (distance) C4'-P energy: -87.689 bonds (distance) P-C4' energy: -66.503 flat angles C4'-P-C4' energy: -95.350 flat angles P-C4'-P energy: -57.999 tors. eta vs tors. theta energy: -75.362 Dist. restrs. and SS energy: 27.218 (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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2002.290874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.290874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.258667 (E_RNA) where: Base-Base interactions energy: -1416.168 where: short stacking energy: -585.746 Base-Backbone interact. energy: -2.960 local terms energy: -592.130286 where: bonds (distance) C4'-P energy: -112.156 bonds (distance) P-C4' energy: -112.523 flat angles C4'-P-C4' energy: -132.275 flat angles P-C4'-P energy: -78.997 tors. eta vs tors. theta energy: -156.179 Dist. restrs. and SS energy: 8.968 (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: 7 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -1953.455537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.455537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.542395 (E_RNA) where: Base-Base interactions energy: -1421.717 where: short stacking energy: -570.901 Base-Backbone interact. energy: 1.550 local terms energy: -544.375985 where: bonds (distance) C4'-P energy: -109.034 bonds (distance) P-C4' energy: -100.389 flat angles C4'-P-C4' energy: -119.530 flat angles P-C4'-P energy: -80.969 tors. eta vs tors. theta energy: -134.454 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -1807.252565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.252565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.747537 (E_RNA) where: Base-Base interactions energy: -1294.319 where: short stacking energy: -533.114 Base-Backbone interact. energy: -3.284 local terms energy: -522.144519 where: bonds (distance) C4'-P energy: -107.280 bonds (distance) P-C4' energy: -87.759 flat angles C4'-P-C4' energy: -119.964 flat angles P-C4'-P energy: -74.852 tors. eta vs tors. theta energy: -132.288 Dist. restrs. and SS energy: 12.495 (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: 5 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -1750.214610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.214610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.215251 (E_RNA) where: Base-Base interactions energy: -1266.916 where: short stacking energy: -527.005 Base-Backbone interact. energy: 0.882 local terms energy: -503.180571 where: bonds (distance) C4'-P energy: -88.468 bonds (distance) P-C4' energy: -107.359 flat angles C4'-P-C4' energy: -108.911 flat angles P-C4'-P energy: -74.221 tors. eta vs tors. theta energy: -124.221 Dist. restrs. and SS energy: 19.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -1707.822450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.822450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.800746 (E_RNA) where: Base-Base interactions energy: -1221.326 where: short stacking energy: -500.898 Base-Backbone interact. energy: 4.604 local terms energy: -508.078736 where: bonds (distance) C4'-P energy: -106.838 bonds (distance) P-C4' energy: -96.868 flat angles C4'-P-C4' energy: -104.199 flat angles P-C4'-P energy: -77.952 tors. eta vs tors. theta energy: -122.222 Dist. restrs. and SS energy: 16.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -1556.741935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.741935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.414489 (E_RNA) where: Base-Base interactions energy: -1111.541 where: short stacking energy: -476.890 Base-Backbone interact. energy: -1.621 local terms energy: -465.252484 where: bonds (distance) C4'-P energy: -80.555 bonds (distance) P-C4' energy: -91.961 flat angles C4'-P-C4' energy: -112.699 flat angles P-C4'-P energy: -72.582 tors. eta vs tors. theta energy: -107.456 Dist. restrs. and SS energy: 21.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -1318.817495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.817495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.082518 (E_RNA) where: Base-Base interactions energy: -944.522 where: short stacking energy: -394.667 Base-Backbone interact. energy: 0.645 local terms energy: -396.205145 where: bonds (distance) C4'-P energy: -80.292 bonds (distance) P-C4' energy: -88.220 flat angles C4'-P-C4' energy: -87.570 flat angles P-C4'-P energy: -69.479 tors. eta vs tors. theta energy: -70.644 Dist. restrs. and SS energy: 21.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1294.284288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.284288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.920357 (E_RNA) where: Base-Base interactions energy: -928.059 where: short stacking energy: -388.710 Base-Backbone interact. energy: 0.670 local terms energy: -391.531547 where: bonds (distance) C4'-P energy: -84.202 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -97.640 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: 24.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1967.276138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.276138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.400134 (E_RNA) where: Base-Base interactions energy: -1405.834 where: short stacking energy: -593.751 Base-Backbone interact. energy: 2.117 local terms energy: -576.682210 where: bonds (distance) C4'-P energy: -108.393 bonds (distance) P-C4' energy: -123.740 flat angles C4'-P-C4' energy: -125.715 flat angles P-C4'-P energy: -71.746 tors. eta vs tors. theta energy: -147.089 Dist. restrs. and SS energy: 13.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -1942.056524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.056524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.113496 (E_RNA) where: Base-Base interactions energy: -1406.263 where: short stacking energy: -578.127 Base-Backbone interact. energy: -1.521 local terms energy: -544.329980 where: bonds (distance) C4'-P energy: -105.592 bonds (distance) P-C4' energy: -109.159 flat angles C4'-P-C4' energy: -113.388 flat angles P-C4'-P energy: -74.387 tors. eta vs tors. theta energy: -141.804 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -1829.866430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.866430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.308025 (E_RNA) where: Base-Base interactions energy: -1314.091 where: short stacking energy: -536.596 Base-Backbone interact. energy: 4.701 local terms energy: -536.918273 where: bonds (distance) C4'-P energy: -113.492 bonds (distance) P-C4' energy: -102.931 flat angles C4'-P-C4' energy: -107.909 flat angles P-C4'-P energy: -74.077 tors. eta vs tors. theta energy: -138.509 Dist. restrs. and SS energy: 16.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -1757.082283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.082283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.103726 (E_RNA) where: Base-Base interactions energy: -1269.475 where: short stacking energy: -528.907 Base-Backbone interact. energy: -1.007 local terms energy: -501.622227 where: bonds (distance) C4'-P energy: -93.873 bonds (distance) P-C4' energy: -83.462 flat angles C4'-P-C4' energy: -116.492 flat angles P-C4'-P energy: -74.024 tors. eta vs tors. theta energy: -133.772 Dist. restrs. and SS energy: 15.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -1724.115776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.115776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.337112 (E_RNA) where: Base-Base interactions energy: -1252.177 where: short stacking energy: -515.377 Base-Backbone interact. energy: 0.485 local terms energy: -483.645000 where: bonds (distance) C4'-P energy: -97.419 bonds (distance) P-C4' energy: -96.548 flat angles C4'-P-C4' energy: -109.923 flat angles P-C4'-P energy: -66.683 tors. eta vs tors. theta energy: -113.072 Dist. restrs. and SS energy: 11.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -1536.967957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.967957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.234537 (E_RNA) where: Base-Base interactions energy: -1113.299 where: short stacking energy: -460.285 Base-Backbone interact. energy: -3.056 local terms energy: -444.879820 where: bonds (distance) C4'-P energy: -83.606 bonds (distance) P-C4' energy: -84.765 flat angles C4'-P-C4' energy: -107.233 flat angles P-C4'-P energy: -64.428 tors. eta vs tors. theta energy: -104.848 Dist. restrs. and SS energy: 24.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -1345.437674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.437674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.042023 (E_RNA) where: Base-Base interactions energy: -982.016 where: short stacking energy: -401.156 Base-Backbone interact. energy: -1.021 local terms energy: -377.005213 where: bonds (distance) C4'-P energy: -71.198 bonds (distance) P-C4' energy: -85.502 flat angles C4'-P-C4' energy: -81.813 flat angles P-C4'-P energy: -52.885 tors. eta vs tors. theta energy: -85.607 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1222.025493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.025493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.829477 (E_RNA) where: Base-Base interactions energy: -883.645 where: short stacking energy: -362.624 Base-Backbone interact. energy: 1.985 local terms energy: -366.170038 where: bonds (distance) C4'-P energy: -95.871 bonds (distance) P-C4' energy: -88.861 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -49.849 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: 25.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1971.409044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.409044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.682318 (E_RNA) where: Base-Base interactions energy: -1396.371 where: short stacking energy: -603.507 Base-Backbone interact. energy: -3.138 local terms energy: -587.173237 where: bonds (distance) C4'-P energy: -114.406 bonds (distance) P-C4' energy: -122.498 flat angles C4'-P-C4' energy: -130.017 flat angles P-C4'-P energy: -72.698 tors. eta vs tors. theta energy: -147.555 Dist. restrs. and SS energy: 15.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -1951.816175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.816175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.143944 (E_RNA) where: Base-Base interactions energy: -1408.759 where: short stacking energy: -562.016 Base-Backbone interact. energy: 1.341 local terms energy: -553.726431 where: bonds (distance) C4'-P energy: -110.055 bonds (distance) P-C4' energy: -102.877 flat angles C4'-P-C4' energy: -128.318 flat angles P-C4'-P energy: -74.237 tors. eta vs tors. theta energy: -138.240 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -1849.210372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.210372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.390225 (E_RNA) where: Base-Base interactions energy: -1330.557 where: short stacking energy: -575.617 Base-Backbone interact. energy: -1.484 local terms energy: -530.350037 where: bonds (distance) C4'-P energy: -86.132 bonds (distance) P-C4' energy: -109.019 flat angles C4'-P-C4' energy: -112.254 flat angles P-C4'-P energy: -76.892 tors. eta vs tors. theta energy: -146.053 Dist. restrs. and SS energy: 13.180 (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: 5 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -1758.228405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.228405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.026457 (E_RNA) where: Base-Base interactions energy: -1271.974 where: short stacking energy: -529.446 Base-Backbone interact. energy: 2.327 local terms energy: -501.379205 where: bonds (distance) C4'-P energy: -105.725 bonds (distance) P-C4' energy: -87.997 flat angles C4'-P-C4' energy: -101.613 flat angles P-C4'-P energy: -67.719 tors. eta vs tors. theta energy: -138.326 Dist. restrs. and SS energy: 12.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -1677.498126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.498126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.603780 (E_RNA) where: Base-Base interactions energy: -1214.033 where: short stacking energy: -519.379 Base-Backbone interact. energy: -2.275 local terms energy: -474.296029 where: bonds (distance) C4'-P energy: -85.649 bonds (distance) P-C4' energy: -94.946 flat angles C4'-P-C4' energy: -110.694 flat angles P-C4'-P energy: -68.211 tors. eta vs tors. theta energy: -114.797 Dist. restrs. and SS energy: 13.106 (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: 1 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -1488.004904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.004904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.412853 (E_RNA) where: Base-Base interactions energy: -1045.951 where: short stacking energy: -431.268 Base-Backbone interact. energy: -1.155 local terms energy: -464.307295 where: bonds (distance) C4'-P energy: -93.250 bonds (distance) P-C4' energy: -101.267 flat angles C4'-P-C4' energy: -89.266 flat angles P-C4'-P energy: -67.443 tors. eta vs tors. theta energy: -113.082 Dist. restrs. and SS energy: 23.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -1351.109582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.109582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.684635 (E_RNA) where: Base-Base interactions energy: -1002.519 where: short stacking energy: -418.116 Base-Backbone interact. energy: 3.091 local terms energy: -365.257148 where: bonds (distance) C4'-P energy: -73.516 bonds (distance) P-C4' energy: -88.859 flat angles C4'-P-C4' energy: -79.447 flat angles P-C4'-P energy: -51.729 tors. eta vs tors. theta energy: -71.706 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1272.876354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.876354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.313190 (E_RNA) where: Base-Base interactions energy: -903.751 where: short stacking energy: -374.018 Base-Backbone interact. energy: -0.867 local terms energy: -390.695414 where: bonds (distance) C4'-P energy: -89.661 bonds (distance) P-C4' energy: -90.837 flat angles C4'-P-C4' energy: -89.283 flat angles P-C4'-P energy: -47.039 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 22.437 (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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2004.678030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.678030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.838058 (E_RNA) where: Base-Base interactions energy: -1448.714 where: short stacking energy: -582.468 Base-Backbone interact. energy: 1.239 local terms energy: -571.363337 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -103.511 flat angles C4'-P-C4' energy: -133.630 flat angles P-C4'-P energy: -83.457 tors. eta vs tors. theta energy: -138.883 Dist. restrs. and SS energy: 14.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -1911.171127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.171127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.934351 (E_RNA) where: Base-Base interactions energy: -1358.255 where: short stacking energy: -581.324 Base-Backbone interact. energy: -2.710 local terms energy: -558.969407 where: bonds (distance) C4'-P energy: -103.890 bonds (distance) P-C4' energy: -107.848 flat angles C4'-P-C4' energy: -119.749 flat angles P-C4'-P energy: -77.125 tors. eta vs tors. theta energy: -150.357 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -1832.391749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.391749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.240116 (E_RNA) where: Base-Base interactions energy: -1318.091 where: short stacking energy: -552.650 Base-Backbone interact. energy: 1.094 local terms energy: -535.243591 where: bonds (distance) C4'-P energy: -89.803 bonds (distance) P-C4' energy: -113.675 flat angles C4'-P-C4' energy: -111.992 flat angles P-C4'-P energy: -72.206 tors. eta vs tors. theta energy: -147.568 Dist. restrs. and SS energy: 19.848 (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: 5 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -1748.156272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.156272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.362753 (E_RNA) where: Base-Base interactions energy: -1259.210 where: short stacking energy: -535.872 Base-Backbone interact. energy: 2.212 local terms energy: -504.365117 where: bonds (distance) C4'-P energy: -84.876 bonds (distance) P-C4' energy: -103.106 flat angles C4'-P-C4' energy: -114.059 flat angles P-C4'-P energy: -67.158 tors. eta vs tors. theta energy: -135.165 Dist. restrs. and SS energy: 13.206 (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: 4 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -1668.741057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.741057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.623613 (E_RNA) where: Base-Base interactions energy: -1197.799 where: short stacking energy: -478.421 Base-Backbone interact. energy: -1.908 local terms energy: -479.916044 where: bonds (distance) C4'-P energy: -101.206 bonds (distance) P-C4' energy: -107.729 flat angles C4'-P-C4' energy: -114.515 flat angles P-C4'-P energy: -58.166 tors. eta vs tors. theta energy: -98.300 Dist. restrs. and SS energy: 10.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -1509.469580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.469580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.434762 (E_RNA) where: Base-Base interactions energy: -1084.947 where: short stacking energy: -441.909 Base-Backbone interact. energy: -2.055 local terms energy: -446.432439 where: bonds (distance) C4'-P energy: -84.917 bonds (distance) P-C4' energy: -95.929 flat angles C4'-P-C4' energy: -98.455 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -97.573 Dist. restrs. and SS energy: 23.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -1367.488511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.488511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.878845 (E_RNA) where: Base-Base interactions energy: -969.156 where: short stacking energy: -410.077 Base-Backbone interact. energy: -2.964 local terms energy: -414.759157 where: bonds (distance) C4'-P energy: -99.270 bonds (distance) P-C4' energy: -89.404 flat angles C4'-P-C4' energy: -84.622 flat angles P-C4'-P energy: -55.591 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: 19.390 (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: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1172.551673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.551673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.493020 (E_RNA) where: Base-Base interactions energy: -864.048 where: short stacking energy: -365.595 Base-Backbone interact. energy: -2.713 local terms energy: -343.731889 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -91.050 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 37.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1968.222046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.222046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.578286 (E_RNA) where: Base-Base interactions energy: -1421.927 where: short stacking energy: -546.782 Base-Backbone interact. energy: 0.843 local terms energy: -555.494839 where: bonds (distance) C4'-P energy: -111.586 bonds (distance) P-C4' energy: -120.343 flat angles C4'-P-C4' energy: -118.917 flat angles P-C4'-P energy: -71.209 tors. eta vs tors. theta energy: -133.440 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -1918.989712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.989712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.131274 (E_RNA) where: Base-Base interactions energy: -1378.864 where: short stacking energy: -597.534 Base-Backbone interact. energy: 1.171 local terms energy: -555.437951 where: bonds (distance) C4'-P energy: -109.586 bonds (distance) P-C4' energy: -122.800 flat angles C4'-P-C4' energy: -112.039 flat angles P-C4'-P energy: -64.638 tors. eta vs tors. theta energy: -146.375 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -1841.725338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.725338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.579373 (E_RNA) where: Base-Base interactions energy: -1324.422 where: short stacking energy: -551.472 Base-Backbone interact. energy: 1.685 local terms energy: -531.842849 where: bonds (distance) C4'-P energy: -108.870 bonds (distance) P-C4' energy: -103.397 flat angles C4'-P-C4' energy: -114.265 flat angles P-C4'-P energy: -64.987 tors. eta vs tors. theta energy: -140.323 Dist. restrs. and SS energy: 12.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -1762.554881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.554881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.496064 (E_RNA) where: Base-Base interactions energy: -1250.014 where: short stacking energy: -522.556 Base-Backbone interact. energy: -4.792 local terms energy: -520.689249 where: bonds (distance) C4'-P energy: -97.275 bonds (distance) P-C4' energy: -100.286 flat angles C4'-P-C4' energy: -122.566 flat angles P-C4'-P energy: -64.606 tors. eta vs tors. theta energy: -135.957 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -1664.953445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.953445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.506774 (E_RNA) where: Base-Base interactions energy: -1204.937 where: short stacking energy: -499.295 Base-Backbone interact. energy: 0.148 local terms energy: -475.718163 where: bonds (distance) C4'-P energy: -85.966 bonds (distance) P-C4' energy: -107.136 flat angles C4'-P-C4' energy: -113.788 flat angles P-C4'-P energy: -63.873 tors. eta vs tors. theta energy: -104.956 Dist. restrs. and SS energy: 15.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -1536.760745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.760745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.795902 (E_RNA) where: Base-Base interactions energy: -1138.903 where: short stacking energy: -487.978 Base-Backbone interact. energy: -2.321 local terms energy: -428.571312 where: bonds (distance) C4'-P energy: -92.374 bonds (distance) P-C4' energy: -93.202 flat angles C4'-P-C4' energy: -85.301 flat angles P-C4'-P energy: -49.824 tors. eta vs tors. theta energy: -107.870 Dist. restrs. and SS energy: 33.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -1397.645650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.645650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.414888 (E_RNA) where: Base-Base interactions energy: -989.408 where: short stacking energy: -427.386 Base-Backbone interact. energy: -3.104 local terms energy: -420.903278 where: bonds (distance) C4'-P energy: -91.210 bonds (distance) P-C4' energy: -98.234 flat angles C4'-P-C4' energy: -93.574 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -89.895 Dist. restrs. and SS energy: 15.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1196.389432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.389432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.804041 (E_RNA) where: Base-Base interactions energy: -828.470 where: short stacking energy: -354.713 Base-Backbone interact. energy: -1.080 local terms energy: -394.253911 where: bonds (distance) C4'-P energy: -76.634 bonds (distance) P-C4' energy: -102.120 flat angles C4'-P-C4' energy: -89.433 flat angles P-C4'-P energy: -57.851 tors. eta vs tors. theta energy: -68.217 Dist. restrs. and SS energy: 27.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1986.192993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.192993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.874500 (E_RNA) where: Base-Base interactions energy: -1432.706 where: short stacking energy: -568.127 Base-Backbone interact. energy: -1.052 local terms energy: -560.116286 where: bonds (distance) C4'-P energy: -106.000 bonds (distance) P-C4' energy: -109.587 flat angles C4'-P-C4' energy: -127.841 flat angles P-C4'-P energy: -76.037 tors. eta vs tors. theta energy: -140.650 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -1949.388616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.388616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.571647 (E_RNA) where: Base-Base interactions energy: -1389.459 where: short stacking energy: -592.628 Base-Backbone interact. energy: -2.929 local terms energy: -573.183412 where: bonds (distance) C4'-P energy: -111.870 bonds (distance) P-C4' energy: -109.778 flat angles C4'-P-C4' energy: -123.310 flat angles P-C4'-P energy: -75.771 tors. eta vs tors. theta energy: -152.454 Dist. restrs. and SS energy: 16.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -1827.879129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.879129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.630239 (E_RNA) where: Base-Base interactions energy: -1294.167 where: short stacking energy: -536.705 Base-Backbone interact. energy: 2.855 local terms energy: -549.319058 where: bonds (distance) C4'-P energy: -101.601 bonds (distance) P-C4' energy: -114.290 flat angles C4'-P-C4' energy: -122.959 flat angles P-C4'-P energy: -73.373 tors. eta vs tors. theta energy: -137.096 Dist. restrs. and SS energy: 12.751 (S_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: 1.092857 Total energy: -1754.998222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.998222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.655436 (E_RNA) where: Base-Base interactions energy: -1293.447 where: short stacking energy: -513.643 Base-Backbone interact. energy: -3.221 local terms energy: -472.986734 where: bonds (distance) C4'-P energy: -91.410 bonds (distance) P-C4' energy: -94.724 flat angles C4'-P-C4' energy: -97.568 flat angles P-C4'-P energy: -68.095 tors. eta vs tors. theta energy: -121.191 Dist. restrs. and SS energy: 14.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -1576.502444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.502444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.376650 (E_RNA) where: Base-Base interactions energy: -1152.714 where: short stacking energy: -467.852 Base-Backbone interact. energy: -1.428 local terms energy: -451.235126 where: bonds (distance) C4'-P energy: -77.896 bonds (distance) P-C4' energy: -97.688 flat angles C4'-P-C4' energy: -106.153 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -104.165 Dist. restrs. and SS energy: 28.874 (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: 4 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -1605.202918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.202918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.213123 (E_RNA) where: Base-Base interactions energy: -1172.646 where: short stacking energy: -491.367 Base-Backbone interact. energy: -2.341 local terms energy: -442.226368 where: bonds (distance) C4'-P energy: -86.676 bonds (distance) P-C4' energy: -92.792 flat angles C4'-P-C4' energy: -91.737 flat angles P-C4'-P energy: -52.991 tors. eta vs tors. theta energy: -118.030 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -1374.511765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.511765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.691520 (E_RNA) where: Base-Base interactions energy: -1006.988 where: short stacking energy: -432.661 Base-Backbone interact. energy: -2.295 local terms energy: -385.407843 where: bonds (distance) C4'-P energy: -77.639 bonds (distance) P-C4' energy: -68.511 flat angles C4'-P-C4' energy: -86.218 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -96.406 Dist. restrs. and SS energy: 20.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1171.998354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.998354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.342554 (E_RNA) where: Base-Base interactions energy: -829.980 where: short stacking energy: -336.322 Base-Backbone interact. energy: -2.829 local terms energy: -361.533409 where: bonds (distance) C4'-P energy: -76.320 bonds (distance) P-C4' energy: -76.928 flat angles C4'-P-C4' energy: -91.642 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 22.344 (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: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1983.064126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.064126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.137301 (E_RNA) where: Base-Base interactions energy: -1415.287 where: short stacking energy: -556.041 Base-Backbone interact. energy: 0.769 local terms energy: -580.620184 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -121.905 flat angles C4'-P-C4' energy: -120.112 flat angles P-C4'-P energy: -82.749 tors. eta vs tors. theta energy: -134.719 Dist. restrs. and SS energy: 12.073 (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: 6 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -1930.589331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.589331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.105818 (E_RNA) where: Base-Base interactions energy: -1364.792 where: short stacking energy: -589.499 Base-Backbone interact. energy: -5.495 local terms energy: -570.818972 where: bonds (distance) C4'-P energy: -105.119 bonds (distance) P-C4' energy: -124.379 flat angles C4'-P-C4' energy: -120.555 flat angles P-C4'-P energy: -69.450 tors. eta vs tors. theta energy: -151.315 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -1815.049500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.049500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.188975 (E_RNA) where: Base-Base interactions energy: -1311.570 where: short stacking energy: -551.810 Base-Backbone interact. energy: 7.482 local terms energy: -529.100597 where: bonds (distance) C4'-P energy: -103.873 bonds (distance) P-C4' energy: -112.121 flat angles C4'-P-C4' energy: -112.221 flat angles P-C4'-P energy: -63.282 tors. eta vs tors. theta energy: -137.603 Dist. restrs. and SS energy: 18.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -1731.150503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.150503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.413307 (E_RNA) where: Base-Base interactions energy: -1264.837 where: short stacking energy: -528.969 Base-Backbone interact. energy: 0.941 local terms energy: -481.517589 where: bonds (distance) C4'-P energy: -84.490 bonds (distance) P-C4' energy: -101.004 flat angles C4'-P-C4' energy: -101.453 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -142.886 Dist. restrs. and SS energy: 14.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -1663.137800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.137800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.439424 (E_RNA) where: Base-Base interactions energy: -1206.207 where: short stacking energy: -505.133 Base-Backbone interact. energy: -0.831 local terms energy: -480.402176 where: bonds (distance) C4'-P energy: -85.849 bonds (distance) P-C4' energy: -96.767 flat angles C4'-P-C4' energy: -111.544 flat angles P-C4'-P energy: -68.469 tors. eta vs tors. theta energy: -117.773 Dist. restrs. and SS energy: 24.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -1584.759443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.759443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.530115 (E_RNA) where: Base-Base interactions energy: -1158.961 where: short stacking energy: -449.931 Base-Backbone interact. energy: -3.782 local terms energy: -435.786474 where: bonds (distance) C4'-P energy: -63.282 bonds (distance) P-C4' energy: -101.252 flat angles C4'-P-C4' energy: -107.449 flat angles P-C4'-P energy: -60.726 tors. eta vs tors. theta energy: -103.078 Dist. restrs. and SS energy: 13.771 (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: 3 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -1378.146765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.146765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.600913 (E_RNA) where: Base-Base interactions energy: -982.610 where: short stacking energy: -405.388 Base-Backbone interact. energy: 1.251 local terms energy: -415.241342 where: bonds (distance) C4'-P energy: -86.247 bonds (distance) P-C4' energy: -86.515 flat angles C4'-P-C4' energy: -94.725 flat angles P-C4'-P energy: -56.354 tors. eta vs tors. theta energy: -91.402 Dist. restrs. and SS energy: 18.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1230.884668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.884668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.722901 (E_RNA) where: Base-Base interactions energy: -850.882 where: short stacking energy: -364.528 Base-Backbone interact. energy: -0.655 local terms energy: -407.185904 where: bonds (distance) C4'-P energy: -89.926 bonds (distance) P-C4' energy: -97.912 flat angles C4'-P-C4' energy: -80.271 flat angles P-C4'-P energy: -58.833 tors. eta vs tors. theta energy: -80.244 Dist. restrs. and SS energy: 27.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1960.475847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.475847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.947501 (E_RNA) where: Base-Base interactions energy: -1405.885 where: short stacking energy: -609.107 Base-Backbone interact. energy: -2.482 local terms energy: -562.580707 where: bonds (distance) C4'-P energy: -103.623 bonds (distance) P-C4' energy: -108.990 flat angles C4'-P-C4' energy: -117.954 flat angles P-C4'-P energy: -77.996 tors. eta vs tors. theta energy: -154.017 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -1956.059872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.059872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.593803 (E_RNA) where: Base-Base interactions energy: -1395.493 where: short stacking energy: -548.603 Base-Backbone interact. energy: 0.480 local terms energy: -572.580783 where: bonds (distance) C4'-P energy: -111.047 bonds (distance) P-C4' energy: -108.387 flat angles C4'-P-C4' energy: -130.668 flat angles P-C4'-P energy: -85.247 tors. eta vs tors. theta energy: -137.231 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: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -1780.237954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.237954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.637841 (E_RNA) where: Base-Base interactions energy: -1290.419 where: short stacking energy: -530.081 Base-Backbone interact. energy: -0.378 local terms energy: -505.840523 where: bonds (distance) C4'-P energy: -101.595 bonds (distance) P-C4' energy: -110.022 flat angles C4'-P-C4' energy: -110.433 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -129.918 Dist. restrs. and SS energy: 16.400 (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: 260 Temperature: 1.092857 Total energy: -1725.924184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.924184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.264644 (E_RNA) where: Base-Base interactions energy: -1234.109 where: short stacking energy: -507.829 Base-Backbone interact. energy: -1.910 local terms energy: -500.245485 where: bonds (distance) C4'-P energy: -91.069 bonds (distance) P-C4' energy: -95.350 flat angles C4'-P-C4' energy: -116.732 flat angles P-C4'-P energy: -68.797 tors. eta vs tors. theta energy: -128.298 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -1655.638615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.638615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.186833 (E_RNA) where: Base-Base interactions energy: -1168.967 where: short stacking energy: -489.054 Base-Backbone interact. energy: -2.181 local terms energy: -500.038941 where: bonds (distance) C4'-P energy: -110.119 bonds (distance) P-C4' energy: -95.924 flat angles C4'-P-C4' energy: -108.761 flat angles P-C4'-P energy: -69.969 tors. eta vs tors. theta energy: -115.266 Dist. restrs. and SS energy: 15.548 (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: 260 Temperature: 1.221429 Total energy: -1603.837559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.837559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.804805 (E_RNA) where: Base-Base interactions energy: -1170.526 where: short stacking energy: -491.238 Base-Backbone interact. energy: -1.933 local terms energy: -460.345721 where: bonds (distance) C4'-P energy: -88.727 bonds (distance) P-C4' energy: -92.551 flat angles C4'-P-C4' energy: -106.574 flat angles P-C4'-P energy: -64.536 tors. eta vs tors. theta energy: -107.958 Dist. restrs. and SS energy: 28.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -1384.487951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.487951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.186486 (E_RNA) where: Base-Base interactions energy: -1005.313 where: short stacking energy: -431.837 Base-Backbone interact. energy: -3.067 local terms energy: -393.806520 where: bonds (distance) C4'-P energy: -84.547 bonds (distance) P-C4' energy: -81.170 flat angles C4'-P-C4' energy: -92.850 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -85.856 Dist. restrs. and SS energy: 17.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1269.424158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.424158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.984803 (E_RNA) where: Base-Base interactions energy: -921.902 where: short stacking energy: -395.974 Base-Backbone interact. energy: 1.179 local terms energy: -378.261895 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -91.697 flat angles C4'-P-C4' energy: -86.441 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -85.339 Dist. restrs. and SS energy: 29.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1968.023947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.023947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.019386 (E_RNA) where: Base-Base interactions energy: -1403.508 where: short stacking energy: -591.350 Base-Backbone interact. energy: -0.235 local terms energy: -574.275967 where: bonds (distance) C4'-P energy: -109.508 bonds (distance) P-C4' energy: -97.311 flat angles C4'-P-C4' energy: -130.777 flat angles P-C4'-P energy: -81.335 tors. eta vs tors. theta energy: -155.345 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -1939.138043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.138043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.226534 (E_RNA) where: Base-Base interactions energy: -1397.179 where: short stacking energy: -567.836 Base-Backbone interact. energy: 0.764 local terms energy: -553.811645 where: bonds (distance) C4'-P energy: -105.773 bonds (distance) P-C4' energy: -106.761 flat angles C4'-P-C4' energy: -122.905 flat angles P-C4'-P energy: -86.398 tors. eta vs tors. theta energy: -131.975 Dist. restrs. and SS energy: 11.088 (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: 8 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -1776.497801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.497801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.787065 (E_RNA) where: Base-Base interactions energy: -1265.176 where: short stacking energy: -535.791 Base-Backbone interact. energy: 0.288 local terms energy: -532.898897 where: bonds (distance) C4'-P energy: -106.257 bonds (distance) P-C4' energy: -109.290 flat angles C4'-P-C4' energy: -112.575 flat angles P-C4'-P energy: -72.967 tors. eta vs tors. theta energy: -131.810 Dist. restrs. and SS energy: 21.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -1763.940476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.940476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.521494 (E_RNA) where: Base-Base interactions energy: -1267.209 where: short stacking energy: -524.318 Base-Backbone interact. energy: -3.735 local terms energy: -506.576587 where: bonds (distance) C4'-P energy: -86.002 bonds (distance) P-C4' energy: -114.800 flat angles C4'-P-C4' energy: -119.419 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -124.444 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -1622.655136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.655136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.558245 (E_RNA) where: Base-Base interactions energy: -1157.453 where: short stacking energy: -477.743 Base-Backbone interact. energy: -2.145 local terms energy: -470.959835 where: bonds (distance) C4'-P energy: -94.313 bonds (distance) P-C4' energy: -98.487 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -119.970 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -1557.862782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.862782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.927153 (E_RNA) where: Base-Base interactions energy: -1144.866 where: short stacking energy: -450.557 Base-Backbone interact. energy: -1.124 local terms energy: -435.937159 where: bonds (distance) C4'-P energy: -78.352 bonds (distance) P-C4' energy: -82.073 flat angles C4'-P-C4' energy: -98.288 flat angles P-C4'-P energy: -75.647 tors. eta vs tors. theta energy: -101.577 Dist. restrs. and SS energy: 24.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -1404.310409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.310409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.895322 (E_RNA) where: Base-Base interactions energy: -980.645 where: short stacking energy: -424.509 Base-Backbone interact. energy: 0.198 local terms energy: -440.448219 where: bonds (distance) C4'-P energy: -91.632 bonds (distance) P-C4' energy: -92.425 flat angles C4'-P-C4' energy: -96.498 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -98.996 Dist. restrs. and SS energy: 16.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1220.436561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.436561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.531321 (E_RNA) where: Base-Base interactions energy: -859.015 where: short stacking energy: -361.904 Base-Backbone interact. energy: 0.514 local terms energy: -391.030305 where: bonds (distance) C4'-P energy: -95.666 bonds (distance) P-C4' energy: -80.962 flat angles C4'-P-C4' energy: -88.010 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -83.113 Dist. restrs. and SS energy: 29.095 (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: 262 Temperature: 0.900000 Total energy: -1989.076809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.076809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.566298 (E_RNA) where: Base-Base interactions energy: -1419.172 where: short stacking energy: -610.299 Base-Backbone interact. energy: -1.882 local terms energy: -579.512089 where: bonds (distance) C4'-P energy: -111.971 bonds (distance) P-C4' energy: -108.364 flat angles C4'-P-C4' energy: -124.735 flat angles P-C4'-P energy: -76.672 tors. eta vs tors. theta energy: -157.770 Dist. restrs. and SS energy: 11.489 (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: 262 Temperature: 0.964286 Total energy: -1951.758549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.758549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.599597 (E_RNA) where: Base-Base interactions energy: -1418.708 where: short stacking energy: -578.598 Base-Backbone interact. energy: -1.046 local terms energy: -544.845287 where: bonds (distance) C4'-P energy: -110.384 bonds (distance) P-C4' energy: -101.627 flat angles C4'-P-C4' energy: -118.338 flat angles P-C4'-P energy: -79.446 tors. eta vs tors. theta energy: -135.051 Dist. restrs. and SS energy: 12.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -1812.165048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.165048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.296398 (E_RNA) where: Base-Base interactions energy: -1312.775 where: short stacking energy: -548.066 Base-Backbone interact. energy: -3.738 local terms energy: -507.783487 where: bonds (distance) C4'-P energy: -88.597 bonds (distance) P-C4' energy: -98.021 flat angles C4'-P-C4' energy: -122.390 flat angles P-C4'-P energy: -72.302 tors. eta vs tors. theta energy: -126.474 Dist. restrs. and SS energy: 12.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -1762.269343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.269343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.499095 (E_RNA) where: Base-Base interactions energy: -1245.981 where: short stacking energy: -526.359 Base-Backbone interact. energy: 3.376 local terms energy: -534.894057 where: bonds (distance) C4'-P energy: -98.870 bonds (distance) P-C4' energy: -109.301 flat angles C4'-P-C4' energy: -111.717 flat angles P-C4'-P energy: -72.754 tors. eta vs tors. theta energy: -142.252 Dist. restrs. and SS energy: 15.230 (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: 4 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -1644.624076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.624076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.778131 (E_RNA) where: Base-Base interactions energy: -1177.705 where: short stacking energy: -500.063 Base-Backbone interact. energy: 0.324 local terms energy: -483.397095 where: bonds (distance) C4'-P energy: -87.118 bonds (distance) P-C4' energy: -106.808 flat angles C4'-P-C4' energy: -109.087 flat angles P-C4'-P energy: -63.384 tors. eta vs tors. theta energy: -116.999 Dist. restrs. and SS energy: 16.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -1579.701226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.701226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.986613 (E_RNA) where: Base-Base interactions energy: -1139.356 where: short stacking energy: -467.762 Base-Backbone interact. energy: -1.604 local terms energy: -459.026591 where: bonds (distance) C4'-P energy: -96.698 bonds (distance) P-C4' energy: -96.338 flat angles C4'-P-C4' energy: -104.004 flat angles P-C4'-P energy: -65.271 tors. eta vs tors. theta energy: -96.715 Dist. restrs. and SS energy: 20.285 (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: 3 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -1379.699370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.699370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.535177 (E_RNA) where: Base-Base interactions energy: -994.152 where: short stacking energy: -411.888 Base-Backbone interact. energy: -2.958 local terms energy: -399.424898 where: bonds (distance) C4'-P energy: -92.420 bonds (distance) P-C4' energy: -84.370 flat angles C4'-P-C4' energy: -85.887 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -83.537 Dist. restrs. and SS energy: 16.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1185.122473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.122473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.520927 (E_RNA) where: Base-Base interactions energy: -825.487 where: short stacking energy: -340.567 Base-Backbone interact. energy: -2.338 local terms energy: -389.696243 where: bonds (distance) C4'-P energy: -87.920 bonds (distance) P-C4' energy: -96.068 flat angles C4'-P-C4' energy: -96.955 flat angles P-C4'-P energy: -50.319 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 32.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2000.308603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.308603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.184806 (E_RNA) where: Base-Base interactions energy: -1447.734 where: short stacking energy: -626.940 Base-Backbone interact. energy: -4.524 local terms energy: -557.926592 where: bonds (distance) C4'-P energy: -97.385 bonds (distance) P-C4' energy: -89.204 flat angles C4'-P-C4' energy: -125.195 flat angles P-C4'-P energy: -84.985 tors. eta vs tors. theta energy: -161.158 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -1921.089126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.089126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.000996 (E_RNA) where: Base-Base interactions energy: -1398.945 where: short stacking energy: -547.594 Base-Backbone interact. energy: 0.786 local terms energy: -533.842241 where: bonds (distance) C4'-P energy: -104.019 bonds (distance) P-C4' energy: -111.948 flat angles C4'-P-C4' energy: -111.812 flat angles P-C4'-P energy: -80.072 tors. eta vs tors. theta energy: -125.992 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -1813.021115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.021115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.431214 (E_RNA) where: Base-Base interactions energy: -1307.190 where: short stacking energy: -534.198 Base-Backbone interact. energy: -1.292 local terms energy: -520.949262 where: bonds (distance) C4'-P energy: -101.959 bonds (distance) P-C4' energy: -108.650 flat angles C4'-P-C4' energy: -112.062 flat angles P-C4'-P energy: -72.736 tors. eta vs tors. theta energy: -125.542 Dist. restrs. and SS energy: 16.410 (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: 8 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -1763.493146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.493146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.202854 (E_RNA) where: Base-Base interactions energy: -1275.050 where: short stacking energy: -509.144 Base-Backbone interact. energy: -0.371 local terms energy: -502.782072 where: bonds (distance) C4'-P energy: -97.509 bonds (distance) P-C4' energy: -105.651 flat angles C4'-P-C4' energy: -121.369 flat angles P-C4'-P energy: -52.031 tors. eta vs tors. theta energy: -126.222 Dist. restrs. and SS energy: 14.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -1646.787765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.787765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.728056 (E_RNA) where: Base-Base interactions energy: -1171.376 where: short stacking energy: -465.898 Base-Backbone interact. energy: 1.791 local terms energy: -486.142231 where: bonds (distance) C4'-P energy: -110.461 bonds (distance) P-C4' energy: -96.135 flat angles C4'-P-C4' energy: -100.753 flat angles P-C4'-P energy: -59.205 tors. eta vs tors. theta energy: -119.587 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: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -1585.191072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.191072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.244490 (E_RNA) where: Base-Base interactions energy: -1131.388 where: short stacking energy: -462.282 Base-Backbone interact. energy: -1.180 local terms energy: -479.676881 where: bonds (distance) C4'-P energy: -90.483 bonds (distance) P-C4' energy: -104.829 flat angles C4'-P-C4' energy: -106.455 flat angles P-C4'-P energy: -71.329 tors. eta vs tors. theta energy: -106.580 Dist. restrs. and SS energy: 27.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -1356.405994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.405994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.712042 (E_RNA) where: Base-Base interactions energy: -999.982 where: short stacking energy: -414.978 Base-Backbone interact. energy: 0.214 local terms energy: -374.943409 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -100.954 flat angles P-C4'-P energy: -60.148 tors. eta vs tors. theta energy: -76.027 Dist. restrs. and SS energy: 18.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1234.913592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.913592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.810756 (E_RNA) where: Base-Base interactions energy: -879.167 where: short stacking energy: -359.159 Base-Backbone interact. energy: -1.490 local terms energy: -384.153188 where: bonds (distance) C4'-P energy: -94.579 bonds (distance) P-C4' energy: -102.468 flat angles C4'-P-C4' energy: -78.955 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 29.897 (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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1964.037403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.037403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.036238 (E_RNA) where: Base-Base interactions energy: -1413.851 where: short stacking energy: -560.904 Base-Backbone interact. energy: 1.552 local terms energy: -559.737060 where: bonds (distance) C4'-P energy: -114.338 bonds (distance) P-C4' energy: -114.189 flat angles C4'-P-C4' energy: -124.145 flat angles P-C4'-P energy: -73.635 tors. eta vs tors. theta energy: -133.430 Dist. restrs. and SS energy: 7.999 (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: 6 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -1943.200605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.200605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.209670 (E_RNA) where: Base-Base interactions energy: -1392.683 where: short stacking energy: -587.984 Base-Backbone interact. energy: -0.142 local terms energy: -561.384206 where: bonds (distance) C4'-P energy: -102.257 bonds (distance) P-C4' energy: -109.658 flat angles C4'-P-C4' energy: -127.770 flat angles P-C4'-P energy: -70.501 tors. eta vs tors. theta energy: -151.197 Dist. restrs. and SS energy: 11.009 (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: 5 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -1799.099657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.099657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.825615 (E_RNA) where: Base-Base interactions energy: -1298.090 where: short stacking energy: -549.898 Base-Backbone interact. energy: -0.091 local terms energy: -512.644334 where: bonds (distance) C4'-P energy: -86.165 bonds (distance) P-C4' energy: -109.877 flat angles C4'-P-C4' energy: -124.478 flat angles P-C4'-P energy: -60.085 tors. eta vs tors. theta energy: -132.040 Dist. restrs. and SS energy: 11.726 (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: 8 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -1720.522873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.522873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.236399 (E_RNA) where: Base-Base interactions energy: -1250.626 where: short stacking energy: -498.716 Base-Backbone interact. energy: 1.356 local terms energy: -484.967005 where: bonds (distance) C4'-P energy: -97.967 bonds (distance) P-C4' energy: -100.840 flat angles C4'-P-C4' energy: -108.211 flat angles P-C4'-P energy: -58.835 tors. eta vs tors. theta energy: -119.114 Dist. restrs. and SS energy: 13.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -1625.172034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.172034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.147287 (E_RNA) where: Base-Base interactions energy: -1159.197 where: short stacking energy: -455.977 Base-Backbone interact. energy: 2.044 local terms energy: -481.995009 where: bonds (distance) C4'-P energy: -98.768 bonds (distance) P-C4' energy: -104.745 flat angles C4'-P-C4' energy: -106.329 flat angles P-C4'-P energy: -69.317 tors. eta vs tors. theta energy: -102.835 Dist. restrs. and SS energy: 13.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -1595.583869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.583869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.338057 (E_RNA) where: Base-Base interactions energy: -1143.428 where: short stacking energy: -477.553 Base-Backbone interact. energy: -2.163 local terms energy: -481.746887 where: bonds (distance) C4'-P energy: -84.020 bonds (distance) P-C4' energy: -106.296 flat angles C4'-P-C4' energy: -105.651 flat angles P-C4'-P energy: -75.776 tors. eta vs tors. theta energy: -110.003 Dist. restrs. and SS energy: 31.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -1341.077508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.077508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.943798 (E_RNA) where: Base-Base interactions energy: -958.364 where: short stacking energy: -378.266 Base-Backbone interact. energy: 0.870 local terms energy: -398.449830 where: bonds (distance) C4'-P energy: -101.062 bonds (distance) P-C4' energy: -80.451 flat angles C4'-P-C4' energy: -93.446 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: 14.866 (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: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1244.182793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.182793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.275136 (E_RNA) where: Base-Base interactions energy: -885.305 where: short stacking energy: -375.670 Base-Backbone interact. energy: 1.011 local terms energy: -381.981970 where: bonds (distance) C4'-P energy: -73.957 bonds (distance) P-C4' energy: -84.638 flat angles C4'-P-C4' energy: -88.034 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -80.753 Dist. restrs. and SS energy: 22.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2049.204461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.204461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.946628 (E_RNA) where: Base-Base interactions energy: -1494.375 where: short stacking energy: -594.506 Base-Backbone interact. energy: 3.703 local terms energy: -568.273708 where: bonds (distance) C4'-P energy: -118.762 bonds (distance) P-C4' energy: -105.223 flat angles C4'-P-C4' energy: -129.504 flat angles P-C4'-P energy: -83.190 tors. eta vs tors. theta energy: -131.594 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -1907.443228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.443228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.368231 (E_RNA) where: Base-Base interactions energy: -1374.654 where: short stacking energy: -570.099 Base-Backbone interact. energy: -4.454 local terms energy: -539.259772 where: bonds (distance) C4'-P energy: -100.842 bonds (distance) P-C4' energy: -101.932 flat angles C4'-P-C4' energy: -121.696 flat angles P-C4'-P energy: -73.902 tors. eta vs tors. theta energy: -140.887 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: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -1811.750883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.750883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.054230 (E_RNA) where: Base-Base interactions energy: -1286.658 where: short stacking energy: -551.875 Base-Backbone interact. energy: -4.319 local terms energy: -533.077495 where: bonds (distance) C4'-P energy: -104.551 bonds (distance) P-C4' energy: -107.617 flat angles C4'-P-C4' energy: -110.839 flat angles P-C4'-P energy: -73.517 tors. eta vs tors. theta energy: -136.554 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -1790.322034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.322034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.134986 (E_RNA) where: Base-Base interactions energy: -1270.607 where: short stacking energy: -519.679 Base-Backbone interact. energy: -3.039 local terms energy: -530.488793 where: bonds (distance) C4'-P energy: -98.413 bonds (distance) P-C4' energy: -118.839 flat angles C4'-P-C4' energy: -105.085 flat angles P-C4'-P energy: -71.907 tors. eta vs tors. theta energy: -136.245 Dist. restrs. and SS energy: 13.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -1672.664453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.664453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.022196 (E_RNA) where: Base-Base interactions energy: -1198.619 where: short stacking energy: -476.566 Base-Backbone interact. energy: -2.848 local terms energy: -483.555210 where: bonds (distance) C4'-P energy: -107.071 bonds (distance) P-C4' energy: -96.759 flat angles C4'-P-C4' energy: -100.870 flat angles P-C4'-P energy: -61.503 tors. eta vs tors. theta energy: -117.353 Dist. restrs. and SS energy: 12.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -1617.000848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.000848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.510165 (E_RNA) where: Base-Base interactions energy: -1149.223 where: short stacking energy: -484.534 Base-Backbone interact. energy: -1.076 local terms energy: -495.210740 where: bonds (distance) C4'-P energy: -101.306 bonds (distance) P-C4' energy: -101.206 flat angles C4'-P-C4' energy: -107.490 flat angles P-C4'-P energy: -69.441 tors. eta vs tors. theta energy: -115.768 Dist. restrs. and SS energy: 28.509 (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: 3 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -1317.552431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.552431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.318466 (E_RNA) where: Base-Base interactions energy: -949.605 where: short stacking energy: -386.146 Base-Backbone interact. energy: -0.541 local terms energy: -388.173035 where: bonds (distance) C4'-P energy: -81.715 bonds (distance) P-C4' energy: -87.051 flat angles C4'-P-C4' energy: -87.794 flat angles P-C4'-P energy: -50.830 tors. eta vs tors. theta energy: -80.783 Dist. restrs. and SS energy: 20.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1225.278211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.278211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.381166 (E_RNA) where: Base-Base interactions energy: -860.429 where: short stacking energy: -340.970 Base-Backbone interact. energy: 0.812 local terms energy: -387.764145 where: bonds (distance) C4'-P energy: -93.366 bonds (distance) P-C4' energy: -86.415 flat angles C4'-P-C4' energy: -71.339 flat angles P-C4'-P energy: -70.318 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 22.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2002.454721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.454721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.080076 (E_RNA) where: Base-Base interactions energy: -1434.445 where: short stacking energy: -581.849 Base-Backbone interact. energy: -0.002 local terms energy: -577.633146 where: bonds (distance) C4'-P energy: -117.798 bonds (distance) P-C4' energy: -116.947 flat angles C4'-P-C4' energy: -122.565 flat angles P-C4'-P energy: -81.155 tors. eta vs tors. theta energy: -139.168 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: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -1915.459205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.459205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.067344 (E_RNA) where: Base-Base interactions energy: -1387.088 where: short stacking energy: -591.065 Base-Backbone interact. energy: 0.454 local terms energy: -542.433299 where: bonds (distance) C4'-P energy: -104.837 bonds (distance) P-C4' energy: -104.684 flat angles C4'-P-C4' energy: -114.169 flat angles P-C4'-P energy: -68.908 tors. eta vs tors. theta energy: -149.835 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -1799.963601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.963601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.038029 (E_RNA) where: Base-Base interactions energy: -1274.382 where: short stacking energy: -498.871 Base-Backbone interact. energy: -3.335 local terms energy: -538.321013 where: bonds (distance) C4'-P energy: -105.079 bonds (distance) P-C4' energy: -102.784 flat angles C4'-P-C4' energy: -110.917 flat angles P-C4'-P energy: -80.439 tors. eta vs tors. theta energy: -139.103 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -1773.231161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.231161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.848570 (E_RNA) where: Base-Base interactions energy: -1276.061 where: short stacking energy: -527.205 Base-Backbone interact. energy: -2.397 local terms energy: -510.390902 where: bonds (distance) C4'-P energy: -107.858 bonds (distance) P-C4' energy: -91.249 flat angles C4'-P-C4' energy: -112.315 flat angles P-C4'-P energy: -66.168 tors. eta vs tors. theta energy: -132.801 Dist. restrs. and SS energy: 15.617 (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: 4 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -1673.327721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.327721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.724994 (E_RNA) where: Base-Base interactions energy: -1192.940 where: short stacking energy: -494.037 Base-Backbone interact. energy: -1.767 local terms energy: -493.017894 where: bonds (distance) C4'-P energy: -89.934 bonds (distance) P-C4' energy: -102.596 flat angles C4'-P-C4' energy: -110.134 flat angles P-C4'-P energy: -68.828 tors. eta vs tors. theta energy: -121.526 Dist. restrs. and SS energy: 14.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -1567.189553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.189553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.934940 (E_RNA) where: Base-Base interactions energy: -1169.284 where: short stacking energy: -474.932 Base-Backbone interact. energy: -1.281 local terms energy: -424.369419 where: bonds (distance) C4'-P energy: -65.230 bonds (distance) P-C4' energy: -80.349 flat angles C4'-P-C4' energy: -95.454 flat angles P-C4'-P energy: -67.540 tors. eta vs tors. theta energy: -115.796 Dist. restrs. and SS energy: 27.745 (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: 3 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -1365.287065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.287065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.051728 (E_RNA) where: Base-Base interactions energy: -972.632 where: short stacking energy: -408.730 Base-Backbone interact. energy: -0.712 local terms energy: -413.707839 where: bonds (distance) C4'-P energy: -89.004 bonds (distance) P-C4' energy: -82.592 flat angles C4'-P-C4' energy: -97.253 flat angles P-C4'-P energy: -68.536 tors. eta vs tors. theta energy: -76.323 Dist. restrs. and SS energy: 21.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1237.654807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.654807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.227945 (E_RNA) where: Base-Base interactions energy: -865.236 where: short stacking energy: -348.627 Base-Backbone interact. energy: -1.488 local terms energy: -393.503952 where: bonds (distance) C4'-P energy: -90.105 bonds (distance) P-C4' energy: -84.778 flat angles C4'-P-C4' energy: -105.507 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -71.526 Dist. restrs. and SS energy: 22.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1982.648638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.648638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.665753 (E_RNA) where: Base-Base interactions energy: -1441.472 where: short stacking energy: -567.144 Base-Backbone interact. energy: 0.361 local terms energy: -552.554177 where: bonds (distance) C4'-P energy: -109.944 bonds (distance) P-C4' energy: -108.149 flat angles C4'-P-C4' energy: -116.402 flat angles P-C4'-P energy: -88.051 tors. eta vs tors. theta energy: -130.009 Dist. restrs. and SS energy: 11.017 (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: 267 Temperature: 0.964286 Total energy: -1947.317922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.317922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.127672 (E_RNA) where: Base-Base interactions energy: -1405.909 where: short stacking energy: -593.414 Base-Backbone interact. energy: -2.106 local terms energy: -547.113196 where: bonds (distance) C4'-P energy: -100.141 bonds (distance) P-C4' energy: -107.924 flat angles C4'-P-C4' energy: -122.240 flat angles P-C4'-P energy: -64.489 tors. eta vs tors. theta energy: -152.318 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -1841.828663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.828663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.859048 (E_RNA) where: Base-Base interactions energy: -1297.114 where: short stacking energy: -547.176 Base-Backbone interact. energy: -5.165 local terms energy: -558.580393 where: bonds (distance) C4'-P energy: -106.165 bonds (distance) P-C4' energy: -115.613 flat angles C4'-P-C4' energy: -108.628 flat angles P-C4'-P energy: -77.370 tors. eta vs tors. theta energy: -150.804 Dist. restrs. and SS energy: 19.030 (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: 5 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -1779.956030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.956030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.418280 (E_RNA) where: Base-Base interactions energy: -1273.890 where: short stacking energy: -528.260 Base-Backbone interact. energy: -0.111 local terms energy: -526.417569 where: bonds (distance) C4'-P energy: -89.831 bonds (distance) P-C4' energy: -116.976 flat angles C4'-P-C4' energy: -116.910 flat angles P-C4'-P energy: -73.455 tors. eta vs tors. theta energy: -129.246 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -1648.595069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.595069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.938488 (E_RNA) where: Base-Base interactions energy: -1199.242 where: short stacking energy: -474.524 Base-Backbone interact. energy: -1.838 local terms energy: -467.858921 where: bonds (distance) C4'-P energy: -91.163 bonds (distance) P-C4' energy: -85.572 flat angles C4'-P-C4' energy: -115.481 flat angles P-C4'-P energy: -61.504 tors. eta vs tors. theta energy: -114.139 Dist. restrs. and SS energy: 20.343 (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: 1 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -1552.775014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.775014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.686296 (E_RNA) where: Base-Base interactions energy: -1117.752 where: short stacking energy: -466.454 Base-Backbone interact. energy: -2.433 local terms energy: -458.501173 where: bonds (distance) C4'-P energy: -83.456 bonds (distance) P-C4' energy: -97.539 flat angles C4'-P-C4' energy: -96.658 flat angles P-C4'-P energy: -64.820 tors. eta vs tors. theta energy: -116.029 Dist. restrs. and SS energy: 25.911 (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: 3 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -1329.061109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.061109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.867602 (E_RNA) where: Base-Base interactions energy: -936.624 where: short stacking energy: -386.185 Base-Backbone interact. energy: -0.911 local terms energy: -411.332163 where: bonds (distance) C4'-P energy: -88.369 bonds (distance) P-C4' energy: -95.683 flat angles C4'-P-C4' energy: -99.937 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -71.511 Dist. restrs. and SS energy: 19.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1245.424703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.424703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.495661 (E_RNA) where: Base-Base interactions energy: -883.945 where: short stacking energy: -358.640 Base-Backbone interact. energy: 3.897 local terms energy: -388.447041 where: bonds (distance) C4'-P energy: -81.240 bonds (distance) P-C4' energy: -94.852 flat angles C4'-P-C4' energy: -88.557 flat angles P-C4'-P energy: -60.667 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 23.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1998.712116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.712116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.119017 (E_RNA) where: Base-Base interactions energy: -1436.173 where: short stacking energy: -571.947 Base-Backbone interact. energy: -3.302 local terms energy: -570.644854 where: bonds (distance) C4'-P energy: -114.232 bonds (distance) P-C4' energy: -121.621 flat angles C4'-P-C4' energy: -115.271 flat angles P-C4'-P energy: -81.854 tors. eta vs tors. theta energy: -137.667 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -1902.702358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.702358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.465899 (E_RNA) where: Base-Base interactions energy: -1372.112 where: short stacking energy: -584.266 Base-Backbone interact. energy: -2.042 local terms energy: -536.312144 where: bonds (distance) C4'-P energy: -95.428 bonds (distance) P-C4' energy: -109.603 flat angles C4'-P-C4' energy: -111.049 flat angles P-C4'-P energy: -72.968 tors. eta vs tors. theta energy: -147.265 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -1840.860862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.860862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.389476 (E_RNA) where: Base-Base interactions energy: -1325.484 where: short stacking energy: -552.478 Base-Backbone interact. energy: -1.455 local terms energy: -528.451179 where: bonds (distance) C4'-P energy: -96.482 bonds (distance) P-C4' energy: -101.209 flat angles C4'-P-C4' energy: -113.333 flat angles P-C4'-P energy: -72.054 tors. eta vs tors. theta energy: -145.373 Dist. restrs. and SS energy: 14.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -1747.444009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.444009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.921104 (E_RNA) where: Base-Base interactions energy: -1264.367 where: short stacking energy: -534.922 Base-Backbone interact. energy: -3.516 local terms energy: -496.037384 where: bonds (distance) C4'-P energy: -83.865 bonds (distance) P-C4' energy: -95.782 flat angles C4'-P-C4' energy: -110.202 flat angles P-C4'-P energy: -72.056 tors. eta vs tors. theta energy: -134.133 Dist. restrs. and SS energy: 16.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -1676.929510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.929510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.228843 (E_RNA) where: Base-Base interactions energy: -1185.686 where: short stacking energy: -482.860 Base-Backbone interact. energy: -0.330 local terms energy: -504.212147 where: bonds (distance) C4'-P energy: -115.805 bonds (distance) P-C4' energy: -106.014 flat angles C4'-P-C4' energy: -101.415 flat angles P-C4'-P energy: -59.323 tors. eta vs tors. theta energy: -121.656 Dist. restrs. and SS energy: 13.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -1623.565654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.565654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.385018 (E_RNA) where: Base-Base interactions energy: -1167.225 where: short stacking energy: -507.394 Base-Backbone interact. energy: -2.439 local terms energy: -475.721382 where: bonds (distance) C4'-P energy: -90.739 bonds (distance) P-C4' energy: -77.323 flat angles C4'-P-C4' energy: -108.237 flat angles P-C4'-P energy: -75.075 tors. eta vs tors. theta energy: -124.347 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: 3 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -1296.617861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.617861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.696199 (E_RNA) where: Base-Base interactions energy: -931.090 where: short stacking energy: -377.396 Base-Backbone interact. energy: 1.591 local terms energy: -393.196761 where: bonds (distance) C4'-P energy: -100.567 bonds (distance) P-C4' energy: -88.090 flat angles C4'-P-C4' energy: -88.001 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: 26.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1239.817681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.817681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.308543 (E_RNA) where: Base-Base interactions energy: -862.987 where: short stacking energy: -361.555 Base-Backbone interact. energy: -4.077 local terms energy: -397.244542 where: bonds (distance) C4'-P energy: -93.638 bonds (distance) P-C4' energy: -84.881 flat angles C4'-P-C4' energy: -99.758 flat angles P-C4'-P energy: -52.450 tors. eta vs tors. theta energy: -66.517 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1998.405360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.405360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.421974 (E_RNA) where: Base-Base interactions energy: -1458.714 where: short stacking energy: -580.828 Base-Backbone interact. energy: 0.521 local terms energy: -550.228799 where: bonds (distance) C4'-P energy: -115.359 bonds (distance) P-C4' energy: -104.762 flat angles C4'-P-C4' energy: -119.731 flat angles P-C4'-P energy: -71.675 tors. eta vs tors. theta energy: -138.701 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -1915.974693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.974693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.204150 (E_RNA) where: Base-Base interactions energy: -1377.552 where: short stacking energy: -595.695 Base-Backbone interact. energy: -0.910 local terms energy: -547.741631 where: bonds (distance) C4'-P energy: -113.617 bonds (distance) P-C4' energy: -101.534 flat angles C4'-P-C4' energy: -116.887 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -153.435 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -1912.579897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.579897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.475738 (E_RNA) where: Base-Base interactions energy: -1365.561 where: short stacking energy: -588.087 Base-Backbone interact. energy: 1.489 local terms energy: -563.403678 where: bonds (distance) C4'-P energy: -116.699 bonds (distance) P-C4' energy: -108.040 flat angles C4'-P-C4' energy: -119.276 flat angles P-C4'-P energy: -66.521 tors. eta vs tors. theta energy: -152.868 Dist. restrs. and SS energy: 14.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -1781.962697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.962697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.042412 (E_RNA) where: Base-Base interactions energy: -1287.707 where: short stacking energy: -545.423 Base-Backbone interact. energy: -1.355 local terms energy: -508.979896 where: bonds (distance) C4'-P energy: -95.155 bonds (distance) P-C4' energy: -104.064 flat angles C4'-P-C4' energy: -108.109 flat angles P-C4'-P energy: -69.130 tors. eta vs tors. theta energy: -132.521 Dist. restrs. and SS energy: 16.080 (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: 4 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -1670.667689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.667689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.068476 (E_RNA) where: Base-Base interactions energy: -1197.869 where: short stacking energy: -510.063 Base-Backbone interact. energy: -3.422 local terms energy: -481.778095 where: bonds (distance) C4'-P energy: -107.206 bonds (distance) P-C4' energy: -84.591 flat angles C4'-P-C4' energy: -106.016 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -132.590 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -1568.196777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.196777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.036197 (E_RNA) where: Base-Base interactions energy: -1141.462 where: short stacking energy: -467.160 Base-Backbone interact. energy: -0.376 local terms energy: -449.198725 where: bonds (distance) C4'-P energy: -80.108 bonds (distance) P-C4' energy: -93.178 flat angles C4'-P-C4' energy: -92.352 flat angles P-C4'-P energy: -69.102 tors. eta vs tors. theta energy: -114.459 Dist. restrs. and SS energy: 22.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -1388.689151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.689151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.425722 (E_RNA) where: Base-Base interactions energy: -958.053 where: short stacking energy: -408.594 Base-Backbone interact. energy: 3.744 local terms energy: -454.117340 where: bonds (distance) C4'-P energy: -90.053 bonds (distance) P-C4' energy: -100.837 flat angles C4'-P-C4' energy: -109.094 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -98.666 Dist. restrs. and SS energy: 19.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1271.718472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.718472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.327928 (E_RNA) where: Base-Base interactions energy: -909.865 where: short stacking energy: -370.383 Base-Backbone interact. energy: -0.232 local terms energy: -383.230976 where: bonds (distance) C4'-P energy: -82.880 bonds (distance) P-C4' energy: -107.275 flat angles C4'-P-C4' energy: -72.776 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -71.625 Dist. restrs. and SS energy: 21.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1991.253964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.253964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.850175 (E_RNA) where: Base-Base interactions energy: -1458.156 where: short stacking energy: -569.285 Base-Backbone interact. energy: 0.553 local terms energy: -544.246651 where: bonds (distance) C4'-P energy: -120.863 bonds (distance) P-C4' energy: -99.614 flat angles C4'-P-C4' energy: -115.856 flat angles P-C4'-P energy: -66.894 tors. eta vs tors. theta energy: -141.019 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -1852.891055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.891055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.742491 (E_RNA) where: Base-Base interactions energy: -1334.036 where: short stacking energy: -577.659 Base-Backbone interact. energy: -2.569 local terms energy: -529.137520 where: bonds (distance) C4'-P energy: -94.177 bonds (distance) P-C4' energy: -109.683 flat angles C4'-P-C4' energy: -116.390 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -151.171 Dist. restrs. and SS energy: 12.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -1852.364793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.364793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.849254 (E_RNA) where: Base-Base interactions energy: -1322.477 where: short stacking energy: -577.841 Base-Backbone interact. energy: -2.962 local terms energy: -536.410358 where: bonds (distance) C4'-P energy: -102.179 bonds (distance) P-C4' energy: -94.390 flat angles C4'-P-C4' energy: -116.708 flat angles P-C4'-P energy: -73.394 tors. eta vs tors. theta energy: -149.740 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -1760.994637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.994637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.101494 (E_RNA) where: Base-Base interactions energy: -1282.989 where: short stacking energy: -528.670 Base-Backbone interact. energy: 0.150 local terms energy: -504.262424 where: bonds (distance) C4'-P energy: -85.013 bonds (distance) P-C4' energy: -106.674 flat angles C4'-P-C4' energy: -111.710 flat angles P-C4'-P energy: -70.095 tors. eta vs tors. theta energy: -130.771 Dist. restrs. and SS energy: 26.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -1609.978973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.978973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.009649 (E_RNA) where: Base-Base interactions energy: -1155.050 where: short stacking energy: -457.455 Base-Backbone interact. energy: -1.894 local terms energy: -468.065664 where: bonds (distance) C4'-P energy: -88.033 bonds (distance) P-C4' energy: -99.252 flat angles C4'-P-C4' energy: -105.609 flat angles P-C4'-P energy: -66.287 tors. eta vs tors. theta energy: -108.885 Dist. restrs. and SS energy: 15.031 (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: 1 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -1589.607245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.607245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.970067 (E_RNA) where: Base-Base interactions energy: -1162.466 where: short stacking energy: -479.613 Base-Backbone interact. energy: 3.321 local terms energy: -452.825231 where: bonds (distance) C4'-P energy: -94.220 bonds (distance) P-C4' energy: -102.713 flat angles C4'-P-C4' energy: -87.394 flat angles P-C4'-P energy: -65.825 tors. eta vs tors. theta energy: -102.672 Dist. restrs. and SS energy: 22.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -1383.574055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.574055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.769037 (E_RNA) where: Base-Base interactions energy: -978.758 where: short stacking energy: -409.705 Base-Backbone interact. energy: 1.389 local terms energy: -425.400041 where: bonds (distance) C4'-P energy: -91.300 bonds (distance) P-C4' energy: -90.669 flat angles C4'-P-C4' energy: -90.525 flat angles P-C4'-P energy: -62.249 tors. eta vs tors. theta energy: -90.657 Dist. restrs. and SS energy: 19.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1264.545897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.545897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.844132 (E_RNA) where: Base-Base interactions energy: -912.366 where: short stacking energy: -361.094 Base-Backbone interact. energy: -2.896 local terms energy: -372.581900 where: bonds (distance) C4'-P energy: -69.145 bonds (distance) P-C4' energy: -101.689 flat angles C4'-P-C4' energy: -87.208 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 23.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1946.942770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.942770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.869340 (E_RNA) where: Base-Base interactions energy: -1416.111 where: short stacking energy: -551.655 Base-Backbone interact. energy: 2.324 local terms energy: -545.082978 where: bonds (distance) C4'-P energy: -97.794 bonds (distance) P-C4' energy: -119.944 flat angles C4'-P-C4' energy: -125.061 flat angles P-C4'-P energy: -71.361 tors. eta vs tors. theta energy: -130.924 Dist. restrs. and SS energy: 11.927 (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: 271 Temperature: 0.964286 Total energy: -1910.086384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.086384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.186574 (E_RNA) where: Base-Base interactions energy: -1347.209 where: short stacking energy: -568.921 Base-Backbone interact. energy: -2.522 local terms energy: -568.455716 where: bonds (distance) C4'-P energy: -106.047 bonds (distance) P-C4' energy: -112.272 flat angles C4'-P-C4' energy: -120.469 flat angles P-C4'-P energy: -85.078 tors. eta vs tors. theta energy: -144.590 Dist. restrs. and SS energy: 8.100 (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: 8 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -1854.129683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.129683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.151004 (E_RNA) where: Base-Base interactions energy: -1311.210 where: short stacking energy: -544.373 Base-Backbone interact. energy: -3.837 local terms energy: -556.103730 where: bonds (distance) C4'-P energy: -99.742 bonds (distance) P-C4' energy: -122.953 flat angles C4'-P-C4' energy: -112.529 flat angles P-C4'-P energy: -75.253 tors. eta vs tors. theta energy: -145.627 Dist. restrs. and SS energy: 17.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -1739.899311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.899311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.991198 (E_RNA) where: Base-Base interactions energy: -1245.782 where: short stacking energy: -489.903 Base-Backbone interact. energy: -1.789 local terms energy: -507.419744 where: bonds (distance) C4'-P energy: -104.459 bonds (distance) P-C4' energy: -114.651 flat angles C4'-P-C4' energy: -98.041 flat angles P-C4'-P energy: -66.973 tors. eta vs tors. theta energy: -123.295 Dist. restrs. and SS energy: 15.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -1609.943364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.943364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.773884 (E_RNA) where: Base-Base interactions energy: -1156.173 where: short stacking energy: -441.742 Base-Backbone interact. energy: -2.311 local terms energy: -463.289697 where: bonds (distance) C4'-P energy: -98.902 bonds (distance) P-C4' energy: -84.281 flat angles C4'-P-C4' energy: -100.357 flat angles P-C4'-P energy: -73.024 tors. eta vs tors. theta energy: -106.726 Dist. restrs. and SS energy: 11.831 (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: 1 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -1555.579602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.579602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.526013 (E_RNA) where: Base-Base interactions energy: -1108.888 where: short stacking energy: -450.382 Base-Backbone interact. energy: -2.977 local terms energy: -469.661180 where: bonds (distance) C4'-P energy: -92.952 bonds (distance) P-C4' energy: -98.097 flat angles C4'-P-C4' energy: -101.433 flat angles P-C4'-P energy: -63.685 tors. eta vs tors. theta energy: -113.494 Dist. restrs. and SS energy: 25.946 (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: 3 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -1344.727173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.727173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.501347 (E_RNA) where: Base-Base interactions energy: -973.636 where: short stacking energy: -414.706 Base-Backbone interact. energy: -1.538 local terms energy: -390.327798 where: bonds (distance) C4'-P energy: -71.456 bonds (distance) P-C4' energy: -86.899 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -62.150 tors. eta vs tors. theta energy: -85.607 Dist. restrs. and SS energy: 20.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1281.397972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.397972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.158800 (E_RNA) where: Base-Base interactions energy: -889.719 where: short stacking energy: -375.324 Base-Backbone interact. energy: -0.732 local terms energy: -413.707614 where: bonds (distance) C4'-P energy: -89.256 bonds (distance) P-C4' energy: -102.712 flat angles C4'-P-C4' energy: -91.613 flat angles P-C4'-P energy: -60.976 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: 22.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2016.252576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.252576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.853558 (E_RNA) where: Base-Base interactions energy: -1464.232 where: short stacking energy: -571.161 Base-Backbone interact. energy: 2.387 local terms energy: -562.008071 where: bonds (distance) C4'-P energy: -114.286 bonds (distance) P-C4' energy: -103.434 flat angles C4'-P-C4' energy: -125.747 flat angles P-C4'-P energy: -81.322 tors. eta vs tors. theta energy: -137.219 Dist. restrs. and SS energy: 7.601 (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: 6 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -1902.742354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.742354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.245612 (E_RNA) where: Base-Base interactions energy: -1366.126 where: short stacking energy: -578.425 Base-Backbone interact. energy: -0.936 local terms energy: -544.183185 where: bonds (distance) C4'-P energy: -104.707 bonds (distance) P-C4' energy: -93.239 flat angles C4'-P-C4' energy: -122.400 flat angles P-C4'-P energy: -77.350 tors. eta vs tors. theta energy: -146.488 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -1875.864453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.864453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.472295 (E_RNA) where: Base-Base interactions energy: -1336.654 where: short stacking energy: -588.969 Base-Backbone interact. energy: 0.196 local terms energy: -556.013961 where: bonds (distance) C4'-P energy: -111.881 bonds (distance) P-C4' energy: -103.661 flat angles C4'-P-C4' energy: -114.768 flat angles P-C4'-P energy: -80.207 tors. eta vs tors. theta energy: -145.498 Dist. restrs. and SS energy: 16.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -1764.337422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.337422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.064744 (E_RNA) where: Base-Base interactions energy: -1287.459 where: short stacking energy: -536.092 Base-Backbone interact. energy: -0.366 local terms energy: -498.240010 where: bonds (distance) C4'-P energy: -96.088 bonds (distance) P-C4' energy: -96.814 flat angles C4'-P-C4' energy: -120.095 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -128.123 Dist. restrs. and SS energy: 21.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -1587.637353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.637353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.185449 (E_RNA) where: Base-Base interactions energy: -1140.772 where: short stacking energy: -464.147 Base-Backbone interact. energy: 2.506 local terms energy: -461.918932 where: bonds (distance) C4'-P energy: -90.434 bonds (distance) P-C4' energy: -96.433 flat angles C4'-P-C4' energy: -100.523 flat angles P-C4'-P energy: -60.650 tors. eta vs tors. theta energy: -113.879 Dist. restrs. and SS energy: 12.548 (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: 272 Temperature: 1.221429 Total energy: -1533.198965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.198965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.251067 (E_RNA) where: Base-Base interactions energy: -1103.727 where: short stacking energy: -436.158 Base-Backbone interact. energy: -3.469 local terms energy: -451.054415 where: bonds (distance) C4'-P energy: -93.764 bonds (distance) P-C4' energy: -93.940 flat angles C4'-P-C4' energy: -95.161 flat angles P-C4'-P energy: -80.185 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: 25.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -1376.226356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.226356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.553432 (E_RNA) where: Base-Base interactions energy: -965.168 where: short stacking energy: -404.594 Base-Backbone interact. energy: -3.517 local terms energy: -427.868649 where: bonds (distance) C4'-P energy: -90.326 bonds (distance) P-C4' energy: -86.731 flat angles C4'-P-C4' energy: -102.468 flat angles P-C4'-P energy: -59.829 tors. eta vs tors. theta energy: -88.516 Dist. restrs. and SS energy: 20.327 (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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1238.166174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.166174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.571201 (E_RNA) where: Base-Base interactions energy: -891.748 where: short stacking energy: -379.032 Base-Backbone interact. energy: -2.907 local terms energy: -363.916476 where: bonds (distance) C4'-P energy: -79.907 bonds (distance) P-C4' energy: -87.247 flat angles C4'-P-C4' energy: -85.049 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: 20.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2024.589335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.589335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.401049 (E_RNA) where: Base-Base interactions energy: -1484.586 where: short stacking energy: -577.926 Base-Backbone interact. energy: -2.246 local terms energy: -545.569099 where: bonds (distance) C4'-P energy: -101.507 bonds (distance) P-C4' energy: -119.385 flat angles C4'-P-C4' energy: -114.918 flat angles P-C4'-P energy: -80.018 tors. eta vs tors. theta energy: -129.742 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -1898.469897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.469897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.897546 (E_RNA) where: Base-Base interactions energy: -1371.016 where: short stacking energy: -585.652 Base-Backbone interact. energy: 6.075 local terms energy: -543.956384 where: bonds (distance) C4'-P energy: -110.753 bonds (distance) P-C4' energy: -116.917 flat angles C4'-P-C4' energy: -108.899 flat angles P-C4'-P energy: -68.680 tors. eta vs tors. theta energy: -138.707 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -1891.582082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.582082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.840542 (E_RNA) where: Base-Base interactions energy: -1374.016 where: short stacking energy: -571.826 Base-Backbone interact. energy: 10.519 local terms energy: -542.343773 where: bonds (distance) C4'-P energy: -107.742 bonds (distance) P-C4' energy: -101.405 flat angles C4'-P-C4' energy: -113.803 flat angles P-C4'-P energy: -71.353 tors. eta vs tors. theta energy: -148.040 Dist. restrs. and SS energy: 14.258 (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: 5 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -1747.149445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.149445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.735906 (E_RNA) where: Base-Base interactions energy: -1262.015 where: short stacking energy: -508.743 Base-Backbone interact. energy: -2.649 local terms energy: -496.072220 where: bonds (distance) C4'-P energy: -99.923 bonds (distance) P-C4' energy: -104.848 flat angles C4'-P-C4' energy: -99.315 flat angles P-C4'-P energy: -67.193 tors. eta vs tors. theta energy: -124.794 Dist. restrs. and SS energy: 13.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -1640.632741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.632741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.190948 (E_RNA) where: Base-Base interactions energy: -1194.824 where: short stacking energy: -466.465 Base-Backbone interact. energy: -1.349 local terms energy: -459.018451 where: bonds (distance) C4'-P energy: -99.877 bonds (distance) P-C4' energy: -80.862 flat angles C4'-P-C4' energy: -102.563 flat angles P-C4'-P energy: -64.913 tors. eta vs tors. theta energy: -110.804 Dist. restrs. and SS energy: 14.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -1536.247128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.247128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.628899 (E_RNA) where: Base-Base interactions energy: -1097.947 where: short stacking energy: -454.493 Base-Backbone interact. energy: -0.531 local terms energy: -468.150829 where: bonds (distance) C4'-P energy: -88.956 bonds (distance) P-C4' energy: -99.141 flat angles C4'-P-C4' energy: -106.391 flat angles P-C4'-P energy: -66.981 tors. eta vs tors. theta energy: -106.682 Dist. restrs. and SS energy: 30.382 (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: 273 Temperature: 1.285714 Total energy: -1383.767423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.767423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.917857 (E_RNA) where: Base-Base interactions energy: -980.951 where: short stacking energy: -408.817 Base-Backbone interact. energy: 0.274 local terms energy: -416.240518 where: bonds (distance) C4'-P energy: -73.864 bonds (distance) P-C4' energy: -83.932 flat angles C4'-P-C4' energy: -102.287 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -92.623 Dist. restrs. and SS energy: 13.150 (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: 273 Temperature: 1.350000 Total energy: -1210.481847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.481847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.190754 (E_RNA) where: Base-Base interactions energy: -873.019 where: short stacking energy: -359.261 Base-Backbone interact. energy: -1.455 local terms energy: -357.716694 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -92.175 flat angles C4'-P-C4' energy: -73.222 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 21.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2004.907407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.907407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.133665 (E_RNA) where: Base-Base interactions energy: -1465.823 where: short stacking energy: -573.042 Base-Backbone interact. energy: -1.996 local terms energy: -543.315125 where: bonds (distance) C4'-P energy: -107.359 bonds (distance) P-C4' energy: -106.906 flat angles C4'-P-C4' energy: -123.931 flat angles P-C4'-P energy: -78.614 tors. eta vs tors. theta energy: -126.505 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: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -1888.682270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.682270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.052997 (E_RNA) where: Base-Base interactions energy: -1373.945 where: short stacking energy: -581.612 Base-Backbone interact. energy: -1.886 local terms energy: -519.221790 where: bonds (distance) C4'-P energy: -104.035 bonds (distance) P-C4' energy: -100.352 flat angles C4'-P-C4' energy: -109.734 flat angles P-C4'-P energy: -63.891 tors. eta vs tors. theta energy: -141.209 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -1909.467734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.467734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.391819 (E_RNA) where: Base-Base interactions energy: -1359.226 where: short stacking energy: -594.000 Base-Backbone interact. energy: -1.691 local terms energy: -564.474405 where: bonds (distance) C4'-P energy: -107.292 bonds (distance) P-C4' energy: -104.922 flat angles C4'-P-C4' energy: -116.130 flat angles P-C4'-P energy: -80.548 tors. eta vs tors. theta energy: -155.582 Dist. restrs. and SS energy: 15.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -1744.370147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.370147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.113307 (E_RNA) where: Base-Base interactions energy: -1277.975 where: short stacking energy: -519.906 Base-Backbone interact. energy: -0.291 local terms energy: -482.847697 where: bonds (distance) C4'-P energy: -93.106 bonds (distance) P-C4' energy: -101.179 flat angles C4'-P-C4' energy: -98.058 flat angles P-C4'-P energy: -67.188 tors. eta vs tors. theta energy: -123.316 Dist. restrs. and SS energy: 16.743 (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: 4 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -1634.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.285264 (E_RNA) where: Base-Base interactions energy: -1187.928 where: short stacking energy: -472.719 Base-Backbone interact. energy: -3.514 local terms energy: -459.843459 where: bonds (distance) C4'-P energy: -99.433 bonds (distance) P-C4' energy: -95.099 flat angles C4'-P-C4' energy: -98.755 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -114.777 Dist. restrs. and SS energy: 17.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -1532.550580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.550580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.669569 (E_RNA) where: Base-Base interactions energy: -1125.997 where: short stacking energy: -456.951 Base-Backbone interact. energy: -4.530 local terms energy: -430.142952 where: bonds (distance) C4'-P energy: -68.938 bonds (distance) P-C4' energy: -86.850 flat angles C4'-P-C4' energy: -102.522 flat angles P-C4'-P energy: -65.266 tors. eta vs tors. theta energy: -106.566 Dist. restrs. and SS energy: 28.119 (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: 3 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -1374.447486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.447486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.969753 (E_RNA) where: Base-Base interactions energy: -959.560 where: short stacking energy: -390.646 Base-Backbone interact. energy: -1.313 local terms energy: -427.097387 where: bonds (distance) C4'-P energy: -86.875 bonds (distance) P-C4' energy: -94.895 flat angles C4'-P-C4' energy: -104.368 flat angles P-C4'-P energy: -62.516 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: 13.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1203.904647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.904647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.991383 (E_RNA) where: Base-Base interactions energy: -865.628 where: short stacking energy: -365.616 Base-Backbone interact. energy: 2.984 local terms energy: -363.347537 where: bonds (distance) C4'-P energy: -72.637 bonds (distance) P-C4' energy: -82.997 flat angles C4'-P-C4' energy: -72.778 flat angles P-C4'-P energy: -58.488 tors. eta vs tors. theta energy: -76.448 Dist. restrs. and SS energy: 22.087 (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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2005.986615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.986615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.378859 (E_RNA) where: Base-Base interactions energy: -1436.191 where: short stacking energy: -567.886 Base-Backbone interact. energy: -1.303 local terms energy: -574.884018 where: bonds (distance) C4'-P energy: -109.920 bonds (distance) P-C4' energy: -113.495 flat angles C4'-P-C4' energy: -126.303 flat angles P-C4'-P energy: -93.510 tors. eta vs tors. theta energy: -131.657 Dist. restrs. and SS energy: 6.392 (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: 275 Temperature: 0.964286 Total energy: -1924.106754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.106754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.107287 (E_RNA) where: Base-Base interactions energy: -1375.523 where: short stacking energy: -598.307 Base-Backbone interact. energy: 4.516 local terms energy: -569.100848 where: bonds (distance) C4'-P energy: -100.983 bonds (distance) P-C4' energy: -108.551 flat angles C4'-P-C4' energy: -126.026 flat angles P-C4'-P energy: -78.767 tors. eta vs tors. theta energy: -154.774 Dist. restrs. and SS energy: 16.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -1868.412281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.412281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.918499 (E_RNA) where: Base-Base interactions energy: -1336.950 where: short stacking energy: -567.012 Base-Backbone interact. energy: -2.192 local terms energy: -537.776460 where: bonds (distance) C4'-P energy: -113.103 bonds (distance) P-C4' energy: -106.605 flat angles C4'-P-C4' energy: -110.014 flat angles P-C4'-P energy: -72.523 tors. eta vs tors. theta energy: -135.531 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -1712.517653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.517653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.335675 (E_RNA) where: Base-Base interactions energy: -1258.469 where: short stacking energy: -498.595 Base-Backbone interact. energy: -3.392 local terms energy: -465.474612 where: bonds (distance) C4'-P energy: -90.514 bonds (distance) P-C4' energy: -98.187 flat angles C4'-P-C4' energy: -100.577 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -120.659 Dist. restrs. and SS energy: 14.818 (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: 4 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -1640.068870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.068870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.872617 (E_RNA) where: Base-Base interactions energy: -1192.325 where: short stacking energy: -480.838 Base-Backbone interact. energy: 3.041 local terms energy: -464.588411 where: bonds (distance) C4'-P energy: -94.717 bonds (distance) P-C4' energy: -98.014 flat angles C4'-P-C4' energy: -106.727 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -120.758 Dist. restrs. and SS energy: 13.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -1553.141175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.141175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.945156 (E_RNA) where: Base-Base interactions energy: -1109.886 where: short stacking energy: -448.251 Base-Backbone interact. energy: -4.278 local terms energy: -469.780873 where: bonds (distance) C4'-P energy: -94.553 bonds (distance) P-C4' energy: -74.863 flat angles C4'-P-C4' energy: -109.819 flat angles P-C4'-P energy: -74.279 tors. eta vs tors. theta energy: -116.266 Dist. restrs. and SS energy: 30.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -1380.516045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.516045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.316182 (E_RNA) where: Base-Base interactions energy: -975.541 where: short stacking energy: -404.032 Base-Backbone interact. energy: -1.627 local terms energy: -420.147909 where: bonds (distance) C4'-P energy: -94.003 bonds (distance) P-C4' energy: -106.309 flat angles C4'-P-C4' energy: -82.753 flat angles P-C4'-P energy: -63.001 tors. eta vs tors. theta energy: -74.080 Dist. restrs. and SS energy: 16.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1240.582659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.582659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.227954 (E_RNA) where: Base-Base interactions energy: -871.670 where: short stacking energy: -353.366 Base-Backbone interact. energy: -0.735 local terms energy: -390.823729 where: bonds (distance) C4'-P energy: -85.338 bonds (distance) P-C4' energy: -66.704 flat angles C4'-P-C4' energy: -106.726 flat angles P-C4'-P energy: -61.663 tors. eta vs tors. theta energy: -70.393 Dist. restrs. and SS energy: 22.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2023.908340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.908340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.231640 (E_RNA) where: Base-Base interactions energy: -1442.467 where: short stacking energy: -592.411 Base-Backbone interact. energy: -0.246 local terms energy: -589.518839 where: bonds (distance) C4'-P energy: -115.281 bonds (distance) P-C4' energy: -111.362 flat angles C4'-P-C4' energy: -126.260 flat angles P-C4'-P energy: -97.404 tors. eta vs tors. theta energy: -139.212 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -1918.758713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.758713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.828349 (E_RNA) where: Base-Base interactions energy: -1386.960 where: short stacking energy: -591.950 Base-Backbone interact. energy: 2.835 local terms energy: -552.702639 where: bonds (distance) C4'-P energy: -98.002 bonds (distance) P-C4' energy: -106.676 flat angles C4'-P-C4' energy: -125.577 flat angles P-C4'-P energy: -75.263 tors. eta vs tors. theta energy: -147.184 Dist. restrs. and SS energy: 18.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -1832.666383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.666383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.573784 (E_RNA) where: Base-Base interactions energy: -1319.661 where: short stacking energy: -552.837 Base-Backbone interact. energy: -1.188 local terms energy: -519.725152 where: bonds (distance) C4'-P energy: -84.059 bonds (distance) P-C4' energy: -118.339 flat angles C4'-P-C4' energy: -116.043 flat angles P-C4'-P energy: -63.480 tors. eta vs tors. theta energy: -137.804 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -1736.554703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.554703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.024357 (E_RNA) where: Base-Base interactions energy: -1260.869 where: short stacking energy: -520.113 Base-Backbone interact. energy: -0.682 local terms energy: -494.473284 where: bonds (distance) C4'-P energy: -88.473 bonds (distance) P-C4' energy: -98.470 flat angles C4'-P-C4' energy: -113.003 flat angles P-C4'-P energy: -69.798 tors. eta vs tors. theta energy: -124.729 Dist. restrs. and SS energy: 19.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -1596.338089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.338089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.459637 (E_RNA) where: Base-Base interactions energy: -1139.097 where: short stacking energy: -482.301 Base-Backbone interact. energy: -4.506 local terms energy: -478.856025 where: bonds (distance) C4'-P energy: -110.723 bonds (distance) P-C4' energy: -77.501 flat angles C4'-P-C4' energy: -103.048 flat angles P-C4'-P energy: -71.127 tors. eta vs tors. theta energy: -116.458 Dist. restrs. and SS energy: 26.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -1630.721787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.721787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.744996 (E_RNA) where: Base-Base interactions energy: -1182.360 where: short stacking energy: -474.138 Base-Backbone interact. energy: -2.824 local terms energy: -457.561015 where: bonds (distance) C4'-P energy: -82.441 bonds (distance) P-C4' energy: -89.666 flat angles C4'-P-C4' energy: -91.720 flat angles P-C4'-P energy: -71.555 tors. eta vs tors. theta energy: -122.178 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -1387.102179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.102179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.538253 (E_RNA) where: Base-Base interactions energy: -989.396 where: short stacking energy: -403.814 Base-Backbone interact. energy: -1.461 local terms energy: -408.681059 where: bonds (distance) C4'-P energy: -89.226 bonds (distance) P-C4' energy: -93.952 flat angles C4'-P-C4' energy: -91.661 flat angles P-C4'-P energy: -55.605 tors. eta vs tors. theta energy: -78.238 Dist. restrs. and SS energy: 12.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1238.512179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.512179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.668274 (E_RNA) where: Base-Base interactions energy: -866.946 where: short stacking energy: -353.935 Base-Backbone interact. energy: -2.082 local terms energy: -383.640535 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -72.891 flat angles C4'-P-C4' energy: -97.340 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -70.939 Dist. restrs. and SS energy: 14.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2020.645128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.645128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.073914 (E_RNA) where: Base-Base interactions energy: -1468.353 where: short stacking energy: -598.339 Base-Backbone interact. energy: 0.080 local terms energy: -558.800694 where: bonds (distance) C4'-P energy: -105.024 bonds (distance) P-C4' energy: -109.885 flat angles C4'-P-C4' energy: -129.272 flat angles P-C4'-P energy: -78.570 tors. eta vs tors. theta energy: -136.049 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -1918.252179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.252179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.203788 (E_RNA) where: Base-Base interactions energy: -1371.692 where: short stacking energy: -579.134 Base-Backbone interact. energy: -3.850 local terms energy: -560.662043 where: bonds (distance) C4'-P energy: -101.726 bonds (distance) P-C4' energy: -108.901 flat angles C4'-P-C4' energy: -120.177 flat angles P-C4'-P energy: -81.137 tors. eta vs tors. theta energy: -148.720 Dist. restrs. and SS energy: 17.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -1839.878131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.878131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.560203 (E_RNA) where: Base-Base interactions energy: -1330.765 where: short stacking energy: -573.861 Base-Backbone interact. energy: 4.584 local terms energy: -525.379359 where: bonds (distance) C4'-P energy: -100.446 bonds (distance) P-C4' energy: -100.502 flat angles C4'-P-C4' energy: -114.308 flat angles P-C4'-P energy: -67.821 tors. eta vs tors. theta energy: -142.303 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -1737.434690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.434690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.453731 (E_RNA) where: Base-Base interactions energy: -1248.391 where: short stacking energy: -523.239 Base-Backbone interact. energy: 2.181 local terms energy: -507.243885 where: bonds (distance) C4'-P energy: -110.195 bonds (distance) P-C4' energy: -92.043 flat angles C4'-P-C4' energy: -110.189 flat angles P-C4'-P energy: -75.272 tors. eta vs tors. theta energy: -119.545 Dist. restrs. and SS energy: 16.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -1586.286843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.286843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.501094 (E_RNA) where: Base-Base interactions energy: -1129.926 where: short stacking energy: -487.356 Base-Backbone interact. energy: 3.322 local terms energy: -493.896900 where: bonds (distance) C4'-P energy: -89.144 bonds (distance) P-C4' energy: -103.463 flat angles C4'-P-C4' energy: -116.365 flat angles P-C4'-P energy: -80.647 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: 34.214 (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: 4 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -1586.592168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.592168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.271346 (E_RNA) where: Base-Base interactions energy: -1132.900 where: short stacking energy: -452.308 Base-Backbone interact. energy: -0.704 local terms energy: -466.667231 where: bonds (distance) C4'-P energy: -91.955 bonds (distance) P-C4' energy: -92.901 flat angles C4'-P-C4' energy: -112.126 flat angles P-C4'-P energy: -54.222 tors. eta vs tors. theta energy: -115.464 Dist. restrs. and SS energy: 13.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -1278.168918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.168918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.788669 (E_RNA) where: Base-Base interactions energy: -903.575 where: short stacking energy: -383.488 Base-Backbone interact. energy: 0.055 local terms energy: -393.268276 where: bonds (distance) C4'-P energy: -92.635 bonds (distance) P-C4' energy: -82.782 flat angles C4'-P-C4' energy: -90.546 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: 18.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1237.470464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.470464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.890980 (E_RNA) where: Base-Base interactions energy: -863.245 where: short stacking energy: -375.802 Base-Backbone interact. energy: -2.618 local terms energy: -389.027660 where: bonds (distance) C4'-P energy: -74.357 bonds (distance) P-C4' energy: -76.765 flat angles C4'-P-C4' energy: -94.976 flat angles P-C4'-P energy: -62.340 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2015.182273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.182273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.514321 (E_RNA) where: Base-Base interactions energy: -1460.866 where: short stacking energy: -593.376 Base-Backbone interact. energy: -0.113 local terms energy: -562.535162 where: bonds (distance) C4'-P energy: -114.643 bonds (distance) P-C4' energy: -120.726 flat angles C4'-P-C4' energy: -114.979 flat angles P-C4'-P energy: -70.714 tors. eta vs tors. theta energy: -141.472 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -1903.631289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.631289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.257607 (E_RNA) where: Base-Base interactions energy: -1386.020 where: short stacking energy: -569.580 Base-Backbone interact. energy: 2.775 local terms energy: -534.012884 where: bonds (distance) C4'-P energy: -100.350 bonds (distance) P-C4' energy: -114.439 flat angles C4'-P-C4' energy: -111.258 flat angles P-C4'-P energy: -63.854 tors. eta vs tors. theta energy: -144.112 Dist. restrs. and SS energy: 13.626 (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: 6 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -1859.213737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.213737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.701282 (E_RNA) where: Base-Base interactions energy: -1337.662 where: short stacking energy: -585.433 Base-Backbone interact. energy: 1.928 local terms energy: -536.966898 where: bonds (distance) C4'-P energy: -99.375 bonds (distance) P-C4' energy: -94.095 flat angles C4'-P-C4' energy: -117.691 flat angles P-C4'-P energy: -83.498 tors. eta vs tors. theta energy: -142.307 Dist. restrs. and SS energy: 13.488 (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: 5 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -1750.549777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.549777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.524598 (E_RNA) where: Base-Base interactions energy: -1255.188 where: short stacking energy: -537.598 Base-Backbone interact. energy: -1.051 local terms energy: -512.285766 where: bonds (distance) C4'-P energy: -108.611 bonds (distance) P-C4' energy: -98.918 flat angles C4'-P-C4' energy: -109.161 flat angles P-C4'-P energy: -62.817 tors. eta vs tors. theta energy: -132.779 Dist. restrs. and SS energy: 17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -1623.000841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.000841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.472221 (E_RNA) where: Base-Base interactions energy: -1153.221 where: short stacking energy: -468.197 Base-Backbone interact. energy: -1.729 local terms energy: -480.522686 where: bonds (distance) C4'-P energy: -91.323 bonds (distance) P-C4' energy: -100.892 flat angles C4'-P-C4' energy: -109.101 flat angles P-C4'-P energy: -69.068 tors. eta vs tors. theta energy: -110.138 Dist. restrs. and SS energy: 12.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -1587.379301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.379301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.589894 (E_RNA) where: Base-Base interactions energy: -1164.434 where: short stacking energy: -487.105 Base-Backbone interact. energy: 5.359 local terms energy: -453.515034 where: bonds (distance) C4'-P energy: -91.795 bonds (distance) P-C4' energy: -89.941 flat angles C4'-P-C4' energy: -104.872 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -116.073 Dist. restrs. and SS energy: 25.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -1335.542327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.542327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.983442 (E_RNA) where: Base-Base interactions energy: -933.217 where: short stacking energy: -416.060 Base-Backbone interact. energy: -2.138 local terms energy: -418.628420 where: bonds (distance) C4'-P energy: -94.774 bonds (distance) P-C4' energy: -84.539 flat angles C4'-P-C4' energy: -89.766 flat angles P-C4'-P energy: -47.660 tors. eta vs tors. theta energy: -101.889 Dist. restrs. and SS energy: 18.441 (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: 278 Temperature: 1.350000 Total energy: -1255.237816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.237816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.288538 (E_RNA) where: Base-Base interactions energy: -900.996 where: short stacking energy: -381.251 Base-Backbone interact. energy: -0.112 local terms energy: -375.181005 where: bonds (distance) C4'-P energy: -73.570 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -97.464 flat angles P-C4'-P energy: -56.897 tors. eta vs tors. theta energy: -78.857 Dist. restrs. and SS energy: 21.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1996.190965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.190965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.190922 (E_RNA) where: Base-Base interactions energy: -1460.980 where: short stacking energy: -575.116 Base-Backbone interact. energy: 1.166 local terms energy: -544.376981 where: bonds (distance) C4'-P energy: -111.848 bonds (distance) P-C4' energy: -104.453 flat angles C4'-P-C4' energy: -116.154 flat angles P-C4'-P energy: -75.797 tors. eta vs tors. theta energy: -136.126 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -1878.835667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.835667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.845460 (E_RNA) where: Base-Base interactions energy: -1350.077 where: short stacking energy: -557.551 Base-Backbone interact. energy: -1.484 local terms energy: -541.284553 where: bonds (distance) C4'-P energy: -100.821 bonds (distance) P-C4' energy: -107.571 flat angles C4'-P-C4' energy: -112.295 flat angles P-C4'-P energy: -78.443 tors. eta vs tors. theta energy: -142.155 Dist. restrs. and SS energy: 14.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -1828.812392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.812392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.309772 (E_RNA) where: Base-Base interactions energy: -1325.507 where: short stacking energy: -557.336 Base-Backbone interact. energy: -2.548 local terms energy: -512.254656 where: bonds (distance) C4'-P energy: -94.690 bonds (distance) P-C4' energy: -100.062 flat angles C4'-P-C4' energy: -106.881 flat angles P-C4'-P energy: -72.324 tors. eta vs tors. theta energy: -138.298 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -1774.857447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.857447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.456537 (E_RNA) where: Base-Base interactions energy: -1275.247 where: short stacking energy: -528.569 Base-Backbone interact. energy: 0.590 local terms energy: -520.800058 where: bonds (distance) C4'-P energy: -121.203 bonds (distance) P-C4' energy: -103.316 flat angles C4'-P-C4' energy: -109.668 flat angles P-C4'-P energy: -52.486 tors. eta vs tors. theta energy: -134.128 Dist. restrs. and SS energy: 20.599 (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: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -1666.035921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.035921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.133160 (E_RNA) where: Base-Base interactions energy: -1214.794 where: short stacking energy: -516.880 Base-Backbone interact. energy: -2.060 local terms energy: -467.278974 where: bonds (distance) C4'-P energy: -81.336 bonds (distance) P-C4' energy: -90.150 flat angles C4'-P-C4' energy: -110.954 flat angles P-C4'-P energy: -57.542 tors. eta vs tors. theta energy: -127.296 Dist. restrs. and SS energy: 18.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -1558.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.340237 (E_RNA) where: Base-Base interactions energy: -1119.083 where: short stacking energy: -462.173 Base-Backbone interact. energy: -2.682 local terms energy: -459.575859 where: bonds (distance) C4'-P energy: -81.315 bonds (distance) P-C4' energy: -96.384 flat angles C4'-P-C4' energy: -120.922 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -111.685 Dist. restrs. and SS energy: 23.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -1300.836972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.836972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.212205 (E_RNA) where: Base-Base interactions energy: -908.801 where: short stacking energy: -402.892 Base-Backbone interact. energy: -1.472 local terms energy: -409.939778 where: bonds (distance) C4'-P energy: -101.643 bonds (distance) P-C4' energy: -87.510 flat angles C4'-P-C4' energy: -72.554 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -85.863 Dist. restrs. and SS energy: 19.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1231.943445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.943445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.928262 (E_RNA) where: Base-Base interactions energy: -877.632 where: short stacking energy: -348.981 Base-Backbone interact. energy: 1.307 local terms energy: -377.603202 where: bonds (distance) C4'-P energy: -87.092 bonds (distance) P-C4' energy: -90.319 flat angles C4'-P-C4' energy: -89.542 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 21.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1988.468020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.468020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.707171 (E_RNA) where: Base-Base interactions energy: -1438.755 where: short stacking energy: -576.429 Base-Backbone interact. energy: -0.269 local terms energy: -557.683412 where: bonds (distance) C4'-P energy: -103.804 bonds (distance) P-C4' energy: -115.570 flat angles C4'-P-C4' energy: -109.340 flat angles P-C4'-P energy: -86.681 tors. eta vs tors. theta energy: -142.289 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -1893.666106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.666106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.683688 (E_RNA) where: Base-Base interactions energy: -1368.633 where: short stacking energy: -563.711 Base-Backbone interact. energy: -1.286 local terms energy: -537.765055 where: bonds (distance) C4'-P energy: -110.671 bonds (distance) P-C4' energy: -94.645 flat angles C4'-P-C4' energy: -108.063 flat angles P-C4'-P energy: -75.397 tors. eta vs tors. theta energy: -148.989 Dist. restrs. and SS energy: 14.018 (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: 6 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -1855.663962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.663962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.195809 (E_RNA) where: Base-Base interactions energy: -1359.005 where: short stacking energy: -564.931 Base-Backbone interact. energy: 2.357 local terms energy: -510.548474 where: bonds (distance) C4'-P energy: -90.049 bonds (distance) P-C4' energy: -108.840 flat angles C4'-P-C4' energy: -110.249 flat angles P-C4'-P energy: -75.147 tors. eta vs tors. theta energy: -126.263 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -1755.118989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.118989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.296910 (E_RNA) where: Base-Base interactions energy: -1261.520 where: short stacking energy: -533.800 Base-Backbone interact. energy: -2.835 local terms energy: -504.941724 where: bonds (distance) C4'-P energy: -100.841 bonds (distance) P-C4' energy: -99.682 flat angles C4'-P-C4' energy: -110.652 flat angles P-C4'-P energy: -64.264 tors. eta vs tors. theta energy: -129.501 Dist. restrs. and SS energy: 14.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -1687.431396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.431396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.187937 (E_RNA) where: Base-Base interactions energy: -1188.994 where: short stacking energy: -505.727 Base-Backbone interact. energy: -2.050 local terms energy: -512.143656 where: bonds (distance) C4'-P energy: -100.239 bonds (distance) P-C4' energy: -99.233 flat angles C4'-P-C4' energy: -108.028 flat angles P-C4'-P energy: -78.848 tors. eta vs tors. theta energy: -125.796 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -1571.880732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.880732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.763509 (E_RNA) where: Base-Base interactions energy: -1121.867 where: short stacking energy: -468.313 Base-Backbone interact. energy: 0.453 local terms energy: -477.350347 where: bonds (distance) C4'-P energy: -94.572 bonds (distance) P-C4' energy: -88.841 flat angles C4'-P-C4' energy: -98.318 flat angles P-C4'-P energy: -81.705 tors. eta vs tors. theta energy: -113.914 Dist. restrs. and SS energy: 26.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -1300.218667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.218667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.743828 (E_RNA) where: Base-Base interactions energy: -899.826 where: short stacking energy: -403.965 Base-Backbone interact. energy: -1.284 local terms energy: -416.633200 where: bonds (distance) C4'-P energy: -85.172 bonds (distance) P-C4' energy: -97.945 flat angles C4'-P-C4' energy: -96.696 flat angles P-C4'-P energy: -51.254 tors. eta vs tors. theta energy: -85.566 Dist. restrs. and SS energy: 17.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1220.275674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.275674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.862405 (E_RNA) where: Base-Base interactions energy: -892.603 where: short stacking energy: -370.804 Base-Backbone interact. energy: 1.900 local terms energy: -355.159050 where: bonds (distance) C4'-P energy: -98.293 bonds (distance) P-C4' energy: -75.012 flat angles C4'-P-C4' energy: -72.102 flat angles P-C4'-P energy: -44.849 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: 25.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1977.561064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.561064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.873959 (E_RNA) where: Base-Base interactions energy: -1430.475 where: short stacking energy: -565.155 Base-Backbone interact. energy: 0.049 local terms energy: -555.447965 where: bonds (distance) C4'-P energy: -114.041 bonds (distance) P-C4' energy: -105.178 flat angles C4'-P-C4' energy: -121.191 flat angles P-C4'-P energy: -83.561 tors. eta vs tors. theta energy: -131.477 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -1902.952740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.952740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.603752 (E_RNA) where: Base-Base interactions energy: -1346.205 where: short stacking energy: -572.445 Base-Backbone interact. energy: -3.756 local terms energy: -571.642883 where: bonds (distance) C4'-P energy: -113.524 bonds (distance) P-C4' energy: -104.811 flat angles C4'-P-C4' energy: -135.336 flat angles P-C4'-P energy: -69.291 tors. eta vs tors. theta energy: -148.680 Dist. restrs. and SS energy: 18.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -1848.714202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.714202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.060143 (E_RNA) where: Base-Base interactions energy: -1349.664 where: short stacking energy: -546.712 Base-Backbone interact. energy: -1.192 local terms energy: -505.204142 where: bonds (distance) C4'-P energy: -97.983 bonds (distance) P-C4' energy: -93.425 flat angles C4'-P-C4' energy: -115.912 flat angles P-C4'-P energy: -60.917 tors. eta vs tors. theta energy: -136.968 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -1707.443086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.443086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.374958 (E_RNA) where: Base-Base interactions energy: -1237.412 where: short stacking energy: -534.968 Base-Backbone interact. energy: -2.076 local terms energy: -486.886957 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -109.385 flat angles C4'-P-C4' energy: -107.490 flat angles P-C4'-P energy: -75.442 tors. eta vs tors. theta energy: -122.392 Dist. restrs. and SS energy: 18.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -1658.849970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.849970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.505426 (E_RNA) where: Base-Base interactions energy: -1178.040 where: short stacking energy: -480.944 Base-Backbone interact. energy: -2.469 local terms energy: -496.996243 where: bonds (distance) C4'-P energy: -102.883 bonds (distance) P-C4' energy: -100.177 flat angles C4'-P-C4' energy: -99.554 flat angles P-C4'-P energy: -72.412 tors. eta vs tors. theta energy: -121.971 Dist. restrs. and SS energy: 18.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -1563.770359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.770359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.066624 (E_RNA) where: Base-Base interactions energy: -1142.055 where: short stacking energy: -479.254 Base-Backbone interact. energy: -0.840 local terms energy: -451.171928 where: bonds (distance) C4'-P energy: -84.787 bonds (distance) P-C4' energy: -93.253 flat angles C4'-P-C4' energy: -91.820 flat angles P-C4'-P energy: -65.935 tors. eta vs tors. theta energy: -115.377 Dist. restrs. and SS energy: 30.296 (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: 2 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -1357.543944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.543944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.170505 (E_RNA) where: Base-Base interactions energy: -949.402 where: short stacking energy: -411.415 Base-Backbone interact. energy: -5.259 local terms energy: -426.509065 where: bonds (distance) C4'-P energy: -79.740 bonds (distance) P-C4' energy: -107.143 flat angles C4'-P-C4' energy: -86.779 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -99.877 Dist. restrs. and SS energy: 23.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1261.152801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.152801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.110682 (E_RNA) where: Base-Base interactions energy: -918.101 where: short stacking energy: -411.790 Base-Backbone interact. energy: -0.195 local terms energy: -371.814178 where: bonds (distance) C4'-P energy: -70.707 bonds (distance) P-C4' energy: -87.283 flat angles C4'-P-C4' energy: -86.947 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: 28.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1989.929357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.929357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.196728 (E_RNA) where: Base-Base interactions energy: -1431.830 where: short stacking energy: -557.653 Base-Backbone interact. energy: -2.415 local terms energy: -563.951150 where: bonds (distance) C4'-P energy: -111.677 bonds (distance) P-C4' energy: -111.648 flat angles C4'-P-C4' energy: -122.246 flat angles P-C4'-P energy: -85.452 tors. eta vs tors. theta energy: -132.928 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -1929.128521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.128521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.418445 (E_RNA) where: Base-Base interactions energy: -1393.043 where: short stacking energy: -588.633 Base-Backbone interact. energy: -2.477 local terms energy: -550.898776 where: bonds (distance) C4'-P energy: -99.985 bonds (distance) P-C4' energy: -104.471 flat angles C4'-P-C4' energy: -124.310 flat angles P-C4'-P energy: -65.653 tors. eta vs tors. theta energy: -156.480 Dist. restrs. and SS energy: 17.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -1859.215169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.215169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.096102 (E_RNA) where: Base-Base interactions energy: -1363.629 where: short stacking energy: -577.662 Base-Backbone interact. energy: 0.431 local terms energy: -501.898650 where: bonds (distance) C4'-P energy: -103.985 bonds (distance) P-C4' energy: -105.600 flat angles C4'-P-C4' energy: -97.480 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -133.096 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -1720.542281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.542281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.413138 (E_RNA) where: Base-Base interactions energy: -1244.815 where: short stacking energy: -517.281 Base-Backbone interact. energy: -3.053 local terms energy: -489.545238 where: bonds (distance) C4'-P energy: -100.738 bonds (distance) P-C4' energy: -103.580 flat angles C4'-P-C4' energy: -107.013 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -121.912 Dist. restrs. and SS energy: 16.871 (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: 4 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -1663.179302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.179302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.715689 (E_RNA) where: Base-Base interactions energy: -1196.119 where: short stacking energy: -481.091 Base-Backbone interact. energy: -2.873 local terms energy: -476.723660 where: bonds (distance) C4'-P energy: -82.213 bonds (distance) P-C4' energy: -109.997 flat angles C4'-P-C4' energy: -102.170 flat angles P-C4'-P energy: -68.447 tors. eta vs tors. theta energy: -113.896 Dist. restrs. and SS energy: 12.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -1522.523303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.523303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.348623 (E_RNA) where: Base-Base interactions energy: -1116.898 where: short stacking energy: -450.286 Base-Backbone interact. energy: -0.904 local terms energy: -429.546479 where: bonds (distance) C4'-P energy: -98.345 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -92.873 flat angles P-C4'-P energy: -63.406 tors. eta vs tors. theta energy: -102.066 Dist. restrs. and SS energy: 24.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -1383.813354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.813354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.769676 (E_RNA) where: Base-Base interactions energy: -983.481 where: short stacking energy: -409.523 Base-Backbone interact. energy: -0.896 local terms energy: -415.392383 where: bonds (distance) C4'-P energy: -85.765 bonds (distance) P-C4' energy: -97.479 flat angles C4'-P-C4' energy: -103.800 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -77.542 Dist. restrs. and SS energy: 15.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1285.191594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.191594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.843523 (E_RNA) where: Base-Base interactions energy: -915.742 where: short stacking energy: -394.804 Base-Backbone interact. energy: 0.068 local terms energy: -391.170117 where: bonds (distance) C4'-P energy: -93.411 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -82.789 flat angles P-C4'-P energy: -60.908 tors. eta vs tors. theta energy: -81.709 Dist. restrs. and SS energy: 21.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2000.128591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.128591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.979801 (E_RNA) where: Base-Base interactions energy: -1453.676 where: short stacking energy: -584.329 Base-Backbone interact. energy: 1.062 local terms energy: -554.365903 where: bonds (distance) C4'-P energy: -105.099 bonds (distance) P-C4' energy: -112.872 flat angles C4'-P-C4' energy: -124.572 flat angles P-C4'-P energy: -76.989 tors. eta vs tors. theta energy: -134.833 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -1913.116288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.116288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.861910 (E_RNA) where: Base-Base interactions energy: -1359.970 where: short stacking energy: -572.445 Base-Backbone interact. energy: -1.807 local terms energy: -564.085101 where: bonds (distance) C4'-P energy: -104.264 bonds (distance) P-C4' energy: -108.830 flat angles C4'-P-C4' energy: -134.461 flat angles P-C4'-P energy: -76.677 tors. eta vs tors. theta energy: -139.852 Dist. restrs. and SS energy: 12.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -1870.449103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.449103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.774177 (E_RNA) where: Base-Base interactions energy: -1339.768 where: short stacking energy: -557.406 Base-Backbone interact. energy: -0.342 local terms energy: -540.664816 where: bonds (distance) C4'-P energy: -108.714 bonds (distance) P-C4' energy: -103.354 flat angles C4'-P-C4' energy: -118.113 flat angles P-C4'-P energy: -70.173 tors. eta vs tors. theta energy: -140.312 Dist. restrs. and SS energy: 10.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -1705.714269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.714269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.110946 (E_RNA) where: Base-Base interactions energy: -1232.893 where: short stacking energy: -505.997 Base-Backbone interact. energy: -1.203 local terms energy: -489.015440 where: bonds (distance) C4'-P energy: -95.805 bonds (distance) P-C4' energy: -109.000 flat angles C4'-P-C4' energy: -112.406 flat angles P-C4'-P energy: -59.701 tors. eta vs tors. theta energy: -112.102 Dist. restrs. and SS energy: 17.397 (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: 4 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -1678.883104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.883104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.648374 (E_RNA) where: Base-Base interactions energy: -1233.458 where: short stacking energy: -501.699 Base-Backbone interact. energy: 4.854 local terms energy: -464.044863 where: bonds (distance) C4'-P energy: -103.295 bonds (distance) P-C4' energy: -85.423 flat angles C4'-P-C4' energy: -98.137 flat angles P-C4'-P energy: -70.284 tors. eta vs tors. theta energy: -106.906 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -1535.994669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.994669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.060201 (E_RNA) where: Base-Base interactions energy: -1098.259 where: short stacking energy: -464.878 Base-Backbone interact. energy: -1.546 local terms energy: -460.255217 where: bonds (distance) C4'-P energy: -86.557 bonds (distance) P-C4' energy: -104.651 flat angles C4'-P-C4' energy: -88.791 flat angles P-C4'-P energy: -78.345 tors. eta vs tors. theta energy: -101.911 Dist. restrs. and SS energy: 24.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -1369.039819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.039819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.514256 (E_RNA) where: Base-Base interactions energy: -949.300 where: short stacking energy: -383.463 Base-Backbone interact. energy: 0.180 local terms energy: -432.394673 where: bonds (distance) C4'-P energy: -92.262 bonds (distance) P-C4' energy: -95.383 flat angles C4'-P-C4' energy: -105.206 flat angles P-C4'-P energy: -58.207 tors. eta vs tors. theta energy: -81.336 Dist. restrs. and SS energy: 12.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1287.478997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.478997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.372622 (E_RNA) where: Base-Base interactions energy: -933.359 where: short stacking energy: -398.896 Base-Backbone interact. energy: -1.384 local terms energy: -375.630018 where: bonds (distance) C4'-P energy: -95.500 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -86.708 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -87.512 Dist. restrs. and SS energy: 22.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2000.386194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.386194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.459184 (E_RNA) where: Base-Base interactions energy: -1439.843 where: short stacking energy: -559.429 Base-Backbone interact. energy: -0.679 local terms energy: -568.937704 where: bonds (distance) C4'-P energy: -110.721 bonds (distance) P-C4' energy: -117.847 flat angles C4'-P-C4' energy: -118.516 flat angles P-C4'-P energy: -89.471 tors. eta vs tors. theta energy: -132.382 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -1923.524420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.524420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.286901 (E_RNA) where: Base-Base interactions energy: -1376.591 where: short stacking energy: -554.526 Base-Backbone interact. energy: -2.080 local terms energy: -557.615877 where: bonds (distance) C4'-P energy: -108.725 bonds (distance) P-C4' energy: -109.187 flat angles C4'-P-C4' energy: -130.731 flat angles P-C4'-P energy: -64.411 tors. eta vs tors. theta energy: -144.562 Dist. restrs. and SS energy: 12.762 (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: 6 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -1867.004845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.004845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.085547 (E_RNA) where: Base-Base interactions energy: -1361.129 where: short stacking energy: -574.606 Base-Backbone interact. energy: 8.566 local terms energy: -525.522486 where: bonds (distance) C4'-P energy: -102.311 bonds (distance) P-C4' energy: -101.529 flat angles C4'-P-C4' energy: -114.410 flat angles P-C4'-P energy: -66.621 tors. eta vs tors. theta energy: -140.651 Dist. restrs. and SS energy: 11.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -1712.558209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.558209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.214194 (E_RNA) where: Base-Base interactions energy: -1256.085 where: short stacking energy: -521.218 Base-Backbone interact. energy: -0.881 local terms energy: -480.248842 where: bonds (distance) C4'-P energy: -94.921 bonds (distance) P-C4' energy: -92.286 flat angles C4'-P-C4' energy: -114.389 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -127.510 Dist. restrs. and SS energy: 24.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -1677.078422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.078422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.377419 (E_RNA) where: Base-Base interactions energy: -1228.778 where: short stacking energy: -479.819 Base-Backbone interact. energy: -0.165 local terms energy: -459.434485 where: bonds (distance) C4'-P energy: -98.230 bonds (distance) P-C4' energy: -88.711 flat angles C4'-P-C4' energy: -101.003 flat angles P-C4'-P energy: -61.214 tors. eta vs tors. theta energy: -110.276 Dist. restrs. and SS energy: 11.299 (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: 1 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -1554.631461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.631461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.168888 (E_RNA) where: Base-Base interactions energy: -1124.287 where: short stacking energy: -453.137 Base-Backbone interact. energy: -0.656 local terms energy: -455.226103 where: bonds (distance) C4'-P energy: -88.071 bonds (distance) P-C4' energy: -94.781 flat angles C4'-P-C4' energy: -99.478 flat angles P-C4'-P energy: -65.645 tors. eta vs tors. theta energy: -107.251 Dist. restrs. and SS energy: 25.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -1394.174366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.174366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.663308 (E_RNA) where: Base-Base interactions energy: -985.376 where: short stacking energy: -412.019 Base-Backbone interact. energy: 0.355 local terms energy: -428.641807 where: bonds (distance) C4'-P energy: -78.547 bonds (distance) P-C4' energy: -110.072 flat angles C4'-P-C4' energy: -95.835 flat angles P-C4'-P energy: -56.342 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: 19.489 (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: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1289.816919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.816919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.943345 (E_RNA) where: Base-Base interactions energy: -900.014 where: short stacking energy: -375.854 Base-Backbone interact. energy: -3.160 local terms energy: -406.768527 where: bonds (distance) C4'-P energy: -83.996 bonds (distance) P-C4' energy: -85.414 flat angles C4'-P-C4' energy: -87.491 flat angles P-C4'-P energy: -72.669 tors. eta vs tors. theta energy: -77.199 Dist. restrs. and SS energy: 20.126 (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: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2004.289311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.289311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.143362 (E_RNA) where: Base-Base interactions energy: -1449.246 where: short stacking energy: -564.143 Base-Backbone interact. energy: -0.014 local terms energy: -564.883741 where: bonds (distance) C4'-P energy: -107.117 bonds (distance) P-C4' energy: -111.040 flat angles C4'-P-C4' energy: -126.723 flat angles P-C4'-P energy: -81.824 tors. eta vs tors. theta energy: -138.179 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -1940.330773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.330773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.273882 (E_RNA) where: Base-Base interactions energy: -1389.787 where: short stacking energy: -584.898 Base-Backbone interact. energy: 1.697 local terms energy: -569.183649 where: bonds (distance) C4'-P energy: -113.875 bonds (distance) P-C4' energy: -114.942 flat angles C4'-P-C4' energy: -121.925 flat angles P-C4'-P energy: -75.514 tors. eta vs tors. theta energy: -142.929 Dist. restrs. and SS energy: 16.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -1864.140905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.140905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.281443 (E_RNA) where: Base-Base interactions energy: -1369.382 where: short stacking energy: -579.169 Base-Backbone interact. energy: 1.416 local terms energy: -502.315398 where: bonds (distance) C4'-P energy: -102.969 bonds (distance) P-C4' energy: -91.934 flat angles C4'-P-C4' energy: -107.633 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -144.378 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -1715.186488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.186488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.890700 (E_RNA) where: Base-Base interactions energy: -1248.545 where: short stacking energy: -509.145 Base-Backbone interact. energy: 2.192 local terms energy: -482.538267 where: bonds (distance) C4'-P energy: -95.016 bonds (distance) P-C4' energy: -88.961 flat angles C4'-P-C4' energy: -107.186 flat angles P-C4'-P energy: -64.658 tors. eta vs tors. theta energy: -126.719 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: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -1690.159237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.159237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.699290 (E_RNA) where: Base-Base interactions energy: -1228.452 where: short stacking energy: -518.788 Base-Backbone interact. energy: -2.720 local terms energy: -482.526808 where: bonds (distance) C4'-P energy: -85.490 bonds (distance) P-C4' energy: -101.589 flat angles C4'-P-C4' energy: -112.919 flat angles P-C4'-P energy: -57.132 tors. eta vs tors. theta energy: -125.396 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -1505.567701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.567701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.127867 (E_RNA) where: Base-Base interactions energy: -1094.684 where: short stacking energy: -429.350 Base-Backbone interact. energy: -2.936 local terms energy: -429.508350 where: bonds (distance) C4'-P energy: -89.943 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -96.806 flat angles P-C4'-P energy: -61.237 tors. eta vs tors. theta energy: -101.804 Dist. restrs. and SS energy: 21.560 (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: 3 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -1402.341415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.341415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.198598 (E_RNA) where: Base-Base interactions energy: -1000.127 where: short stacking energy: -429.160 Base-Backbone interact. energy: -0.694 local terms energy: -421.377400 where: bonds (distance) C4'-P energy: -107.229 bonds (distance) P-C4' energy: -88.154 flat angles C4'-P-C4' energy: -85.204 flat angles P-C4'-P energy: -55.887 tors. eta vs tors. theta energy: -84.903 Dist. restrs. and SS energy: 19.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1269.696812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.696812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.673523 (E_RNA) where: Base-Base interactions energy: -863.654 where: short stacking energy: -378.855 Base-Backbone interact. energy: 0.605 local terms energy: -440.624924 where: bonds (distance) C4'-P energy: -91.799 bonds (distance) P-C4' energy: -96.845 flat angles C4'-P-C4' energy: -101.188 flat angles P-C4'-P energy: -61.935 tors. eta vs tors. theta energy: -88.859 Dist. restrs. and SS energy: 33.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1988.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.764559 (E_RNA) where: Base-Base interactions energy: -1442.524 where: short stacking energy: -569.781 Base-Backbone interact. energy: 3.410 local terms energy: -556.650153 where: bonds (distance) C4'-P energy: -108.683 bonds (distance) P-C4' energy: -101.277 flat angles C4'-P-C4' energy: -128.456 flat angles P-C4'-P energy: -84.736 tors. eta vs tors. theta energy: -133.498 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -1952.979859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.979859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.565536 (E_RNA) where: Base-Base interactions energy: -1409.801 where: short stacking energy: -579.751 Base-Backbone interact. energy: -3.052 local terms energy: -556.712545 where: bonds (distance) C4'-P energy: -108.963 bonds (distance) P-C4' energy: -100.888 flat angles C4'-P-C4' energy: -124.003 flat angles P-C4'-P energy: -81.691 tors. eta vs tors. theta energy: -141.167 Dist. restrs. and SS energy: 16.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -1861.176200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.176200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.562484 (E_RNA) where: Base-Base interactions energy: -1324.560 where: short stacking energy: -574.768 Base-Backbone interact. energy: -2.731 local terms energy: -546.271304 where: bonds (distance) C4'-P energy: -105.068 bonds (distance) P-C4' energy: -108.249 flat angles C4'-P-C4' energy: -120.900 flat angles P-C4'-P energy: -73.315 tors. eta vs tors. theta energy: -138.740 Dist. restrs. and SS energy: 12.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -1748.000607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.000607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.433102 (E_RNA) where: Base-Base interactions energy: -1243.023 where: short stacking energy: -511.264 Base-Backbone interact. energy: -3.888 local terms energy: -513.521697 where: bonds (distance) C4'-P energy: -114.591 bonds (distance) P-C4' energy: -101.678 flat angles C4'-P-C4' energy: -100.467 flat angles P-C4'-P energy: -68.490 tors. eta vs tors. theta energy: -128.296 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -1678.098243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.098243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.446022 (E_RNA) where: Base-Base interactions energy: -1188.184 where: short stacking energy: -487.814 Base-Backbone interact. energy: -4.475 local terms energy: -502.787184 where: bonds (distance) C4'-P energy: -94.215 bonds (distance) P-C4' energy: -113.392 flat angles C4'-P-C4' energy: -102.665 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -112.782 Dist. restrs. and SS energy: 17.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -1597.340006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.340006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.916116 (E_RNA) where: Base-Base interactions energy: -1155.828 where: short stacking energy: -487.654 Base-Backbone interact. energy: -4.212 local terms energy: -459.875963 where: bonds (distance) C4'-P energy: -84.627 bonds (distance) P-C4' energy: -106.320 flat angles C4'-P-C4' energy: -105.917 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -107.522 Dist. restrs. and SS energy: 22.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -1367.099189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.099189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.236333 (E_RNA) where: Base-Base interactions energy: -1002.832 where: short stacking energy: -416.102 Base-Backbone interact. energy: 3.415 local terms energy: -390.819689 where: bonds (distance) C4'-P energy: -71.259 bonds (distance) P-C4' energy: -82.989 flat angles C4'-P-C4' energy: -94.808 flat angles P-C4'-P energy: -52.117 tors. eta vs tors. theta energy: -89.648 Dist. restrs. and SS energy: 23.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1301.028016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.028016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.471875 (E_RNA) where: Base-Base interactions energy: -882.288 where: short stacking energy: -380.011 Base-Backbone interact. energy: -2.378 local terms energy: -438.806221 where: bonds (distance) C4'-P energy: -94.389 bonds (distance) P-C4' energy: -105.825 flat angles C4'-P-C4' energy: -99.174 flat angles P-C4'-P energy: -55.324 tors. eta vs tors. theta energy: -84.094 Dist. restrs. and SS energy: 22.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2019.000900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.000900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.882861 (E_RNA) where: Base-Base interactions energy: -1464.426 where: short stacking energy: -578.010 Base-Backbone interact. energy: -0.631 local terms energy: -563.825700 where: bonds (distance) C4'-P energy: -116.155 bonds (distance) P-C4' energy: -115.396 flat angles C4'-P-C4' energy: -119.294 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -133.391 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: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -1902.107868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.107868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.067879 (E_RNA) where: Base-Base interactions energy: -1369.580 where: short stacking energy: -556.041 Base-Backbone interact. energy: -2.102 local terms energy: -544.386419 where: bonds (distance) C4'-P energy: -99.355 bonds (distance) P-C4' energy: -105.123 flat angles C4'-P-C4' energy: -120.239 flat angles P-C4'-P energy: -79.092 tors. eta vs tors. theta energy: -140.577 Dist. restrs. and SS energy: 13.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -1864.351948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.351948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.574085 (E_RNA) where: Base-Base interactions energy: -1336.412 where: short stacking energy: -558.198 Base-Backbone interact. energy: -0.271 local terms energy: -536.891011 where: bonds (distance) C4'-P energy: -88.831 bonds (distance) P-C4' energy: -115.371 flat angles C4'-P-C4' energy: -118.697 flat angles P-C4'-P energy: -75.812 tors. eta vs tors. theta energy: -138.180 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -1710.475712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.475712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.950026 (E_RNA) where: Base-Base interactions energy: -1263.045 where: short stacking energy: -509.849 Base-Backbone interact. energy: -2.361 local terms energy: -462.544886 where: bonds (distance) C4'-P energy: -102.082 bonds (distance) P-C4' energy: -100.753 flat angles C4'-P-C4' energy: -102.373 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -114.125 Dist. restrs. and SS energy: 17.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -1660.474862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.474862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.039647 (E_RNA) where: Base-Base interactions energy: -1227.506 where: short stacking energy: -505.025 Base-Backbone interact. energy: 0.512 local terms energy: -448.045363 where: bonds (distance) C4'-P energy: -93.911 bonds (distance) P-C4' energy: -97.250 flat angles C4'-P-C4' energy: -80.129 flat angles P-C4'-P energy: -56.125 tors. eta vs tors. theta energy: -120.631 Dist. restrs. and SS energy: 14.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -1559.245583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.245583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.938731 (E_RNA) where: Base-Base interactions energy: -1119.748 where: short stacking energy: -477.894 Base-Backbone interact. energy: -1.086 local terms energy: -464.105199 where: bonds (distance) C4'-P energy: -88.823 bonds (distance) P-C4' energy: -104.593 flat angles C4'-P-C4' energy: -93.383 flat angles P-C4'-P energy: -58.093 tors. eta vs tors. theta energy: -119.214 Dist. restrs. and SS energy: 25.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -1384.896885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.896885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.963174 (E_RNA) where: Base-Base interactions energy: -999.450 where: short stacking energy: -410.096 Base-Backbone interact. energy: -0.688 local terms energy: -397.824622 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -93.903 flat angles C4'-P-C4' energy: -100.114 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -91.459 Dist. restrs. and SS energy: 13.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1234.711572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.711572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.618180 (E_RNA) where: Base-Base interactions energy: -889.247 where: short stacking energy: -388.980 Base-Backbone interact. energy: -2.448 local terms energy: -371.923085 where: bonds (distance) C4'-P energy: -83.594 bonds (distance) P-C4' energy: -84.993 flat angles C4'-P-C4' energy: -101.300 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 28.907 (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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2005.227950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.227950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.955485 (E_RNA) where: Base-Base interactions energy: -1446.582 where: short stacking energy: -580.770 Base-Backbone interact. energy: 3.033 local terms energy: -569.406304 where: bonds (distance) C4'-P energy: -100.059 bonds (distance) P-C4' energy: -113.362 flat angles C4'-P-C4' energy: -128.489 flat angles P-C4'-P energy: -87.544 tors. eta vs tors. theta energy: -139.953 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -1901.984433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.984433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.059927 (E_RNA) where: Base-Base interactions energy: -1374.622 where: short stacking energy: -562.642 Base-Backbone interact. energy: 1.707 local terms energy: -546.145066 where: bonds (distance) C4'-P energy: -110.094 bonds (distance) P-C4' energy: -94.684 flat angles C4'-P-C4' energy: -114.918 flat angles P-C4'-P energy: -81.393 tors. eta vs tors. theta energy: -145.056 Dist. restrs. and SS energy: 17.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -1873.930250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.930250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.702978 (E_RNA) where: Base-Base interactions energy: -1344.667 where: short stacking energy: -574.889 Base-Backbone interact. energy: -3.921 local terms energy: -531.115501 where: bonds (distance) C4'-P energy: -98.250 bonds (distance) P-C4' energy: -103.553 flat angles C4'-P-C4' energy: -110.496 flat angles P-C4'-P energy: -78.362 tors. eta vs tors. theta energy: -140.454 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -1726.111193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.111193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.068819 (E_RNA) where: Base-Base interactions energy: -1263.596 where: short stacking energy: -530.229 Base-Backbone interact. energy: -3.279 local terms energy: -475.193226 where: bonds (distance) C4'-P energy: -89.545 bonds (distance) P-C4' energy: -91.113 flat angles C4'-P-C4' energy: -102.906 flat angles P-C4'-P energy: -66.320 tors. eta vs tors. theta energy: -125.308 Dist. restrs. and SS energy: 15.958 (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: 4 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -1650.899570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.899570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.550543 (E_RNA) where: Base-Base interactions energy: -1195.936 where: short stacking energy: -509.206 Base-Backbone interact. energy: 0.864 local terms energy: -476.479231 where: bonds (distance) C4'-P energy: -81.584 bonds (distance) P-C4' energy: -97.530 flat angles C4'-P-C4' energy: -112.351 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -139.378 Dist. restrs. and SS energy: 20.651 (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: 1 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -1563.735140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.735140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.304835 (E_RNA) where: Base-Base interactions energy: -1142.812 where: short stacking energy: -475.241 Base-Backbone interact. energy: -2.590 local terms energy: -442.902898 where: bonds (distance) C4'-P energy: -71.984 bonds (distance) P-C4' energy: -79.296 flat angles C4'-P-C4' energy: -104.169 flat angles P-C4'-P energy: -76.828 tors. eta vs tors. theta energy: -110.625 Dist. restrs. and SS energy: 24.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -1385.552039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.552039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.985586 (E_RNA) where: Base-Base interactions energy: -996.720 where: short stacking energy: -411.985 Base-Backbone interact. energy: -1.237 local terms energy: -409.028813 where: bonds (distance) C4'-P energy: -82.922 bonds (distance) P-C4' energy: -89.371 flat angles C4'-P-C4' energy: -92.719 flat angles P-C4'-P energy: -59.384 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 21.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1242.070594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.070594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.343004 (E_RNA) where: Base-Base interactions energy: -912.801 where: short stacking energy: -378.945 Base-Backbone interact. energy: 5.138 local terms energy: -357.680358 where: bonds (distance) C4'-P energy: -87.536 bonds (distance) P-C4' energy: -77.344 flat angles C4'-P-C4' energy: -85.381 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: 23.272 (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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2009.655042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.655042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.992010 (E_RNA) where: Base-Base interactions energy: -1471.527 where: short stacking energy: -592.734 Base-Backbone interact. energy: -2.024 local terms energy: -545.440944 where: bonds (distance) C4'-P energy: -103.443 bonds (distance) P-C4' energy: -110.475 flat angles C4'-P-C4' energy: -117.398 flat angles P-C4'-P energy: -82.941 tors. eta vs tors. theta energy: -131.184 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: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -1926.763705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.763705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.508725 (E_RNA) where: Base-Base interactions energy: -1400.121 where: short stacking energy: -559.582 Base-Backbone interact. energy: -2.773 local terms energy: -539.615101 where: bonds (distance) C4'-P energy: -103.033 bonds (distance) P-C4' energy: -106.078 flat angles C4'-P-C4' energy: -120.697 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -148.771 Dist. restrs. and SS energy: 15.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -1875.879098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.879098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.341589 (E_RNA) where: Base-Base interactions energy: -1344.444 where: short stacking energy: -565.458 Base-Backbone interact. energy: 1.448 local terms energy: -540.345721 where: bonds (distance) C4'-P energy: -99.421 bonds (distance) P-C4' energy: -113.648 flat angles C4'-P-C4' energy: -115.191 flat angles P-C4'-P energy: -74.092 tors. eta vs tors. theta energy: -137.995 Dist. restrs. and SS energy: 7.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -1717.795598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.795598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.060851 (E_RNA) where: Base-Base interactions energy: -1198.649 where: short stacking energy: -464.342 Base-Backbone interact. energy: -1.586 local terms energy: -535.825818 where: bonds (distance) C4'-P energy: -114.145 bonds (distance) P-C4' energy: -106.293 flat angles C4'-P-C4' energy: -114.621 flat angles P-C4'-P energy: -74.687 tors. eta vs tors. theta energy: -126.080 Dist. restrs. and SS energy: 18.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -1674.594738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.594738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.316858 (E_RNA) where: Base-Base interactions energy: -1213.454 where: short stacking energy: -500.925 Base-Backbone interact. energy: 3.603 local terms energy: -485.465826 where: bonds (distance) C4'-P energy: -81.120 bonds (distance) P-C4' energy: -96.067 flat angles C4'-P-C4' energy: -100.597 flat angles P-C4'-P energy: -83.055 tors. eta vs tors. theta energy: -124.629 Dist. restrs. and SS energy: 20.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -1529.459515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.459515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.915760 (E_RNA) where: Base-Base interactions energy: -1090.692 where: short stacking energy: -451.845 Base-Backbone interact. energy: -0.691 local terms energy: -466.533254 where: bonds (distance) C4'-P energy: -85.603 bonds (distance) P-C4' energy: -104.793 flat angles C4'-P-C4' energy: -100.931 flat angles P-C4'-P energy: -61.675 tors. eta vs tors. theta energy: -113.531 Dist. restrs. and SS energy: 28.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -1401.382077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.382077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.824670 (E_RNA) where: Base-Base interactions energy: -1013.601 where: short stacking energy: -415.925 Base-Backbone interact. energy: -1.235 local terms energy: -401.988683 where: bonds (distance) C4'-P energy: -81.250 bonds (distance) P-C4' energy: -88.994 flat angles C4'-P-C4' energy: -89.229 flat angles P-C4'-P energy: -57.911 tors. eta vs tors. theta energy: -84.603 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1246.425110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.425110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.260139 (E_RNA) where: Base-Base interactions energy: -889.450 where: short stacking energy: -367.350 Base-Backbone interact. energy: 3.466 local terms energy: -383.275605 where: bonds (distance) C4'-P energy: -89.797 bonds (distance) P-C4' energy: -82.671 flat angles C4'-P-C4' energy: -73.211 flat angles P-C4'-P energy: -59.388 tors. eta vs tors. theta energy: -78.209 Dist. restrs. and SS energy: 22.835 (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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2003.239133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.239133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.077663 (E_RNA) where: Base-Base interactions energy: -1439.417 where: short stacking energy: -580.962 Base-Backbone interact. energy: -0.595 local terms energy: -571.065288 where: bonds (distance) C4'-P energy: -103.700 bonds (distance) P-C4' energy: -118.851 flat angles C4'-P-C4' energy: -128.354 flat angles P-C4'-P energy: -73.140 tors. eta vs tors. theta energy: -147.020 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: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -1900.427729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.427729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.679032 (E_RNA) where: Base-Base interactions energy: -1381.496 where: short stacking energy: -562.569 Base-Backbone interact. energy: 1.224 local terms energy: -537.407783 where: bonds (distance) C4'-P energy: -105.645 bonds (distance) P-C4' energy: -104.581 flat angles C4'-P-C4' energy: -116.571 flat angles P-C4'-P energy: -65.135 tors. eta vs tors. theta energy: -145.476 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -1867.271544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.271544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.209015 (E_RNA) where: Base-Base interactions energy: -1346.966 where: short stacking energy: -584.462 Base-Backbone interact. energy: 9.987 local terms energy: -538.229745 where: bonds (distance) C4'-P energy: -99.132 bonds (distance) P-C4' energy: -97.533 flat angles C4'-P-C4' energy: -115.402 flat angles P-C4'-P energy: -79.623 tors. eta vs tors. theta energy: -146.541 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -1706.396424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.396424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.874985 (E_RNA) where: Base-Base interactions energy: -1233.842 where: short stacking energy: -502.499 Base-Backbone interact. energy: -0.262 local terms energy: -485.770602 where: bonds (distance) C4'-P energy: -89.009 bonds (distance) P-C4' energy: -104.176 flat angles C4'-P-C4' energy: -110.052 flat angles P-C4'-P energy: -69.905 tors. eta vs tors. theta energy: -112.628 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -1663.507681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.507681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.161743 (E_RNA) where: Base-Base interactions energy: -1222.948 where: short stacking energy: -538.714 Base-Backbone interact. energy: 3.573 local terms energy: -461.785941 where: bonds (distance) C4'-P energy: -84.909 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -100.775 flat angles P-C4'-P energy: -73.976 tors. eta vs tors. theta energy: -123.686 Dist. restrs. and SS energy: 17.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -1579.730252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.730252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.178366 (E_RNA) where: Base-Base interactions energy: -1125.851 where: short stacking energy: -459.049 Base-Backbone interact. energy: -2.649 local terms energy: -473.678845 where: bonds (distance) C4'-P energy: -102.525 bonds (distance) P-C4' energy: -87.762 flat angles C4'-P-C4' energy: -109.391 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -115.179 Dist. restrs. and SS energy: 22.448 (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: 3 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -1366.522123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.522123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.146018 (E_RNA) where: Base-Base interactions energy: -959.385 where: short stacking energy: -392.841 Base-Backbone interact. energy: 2.737 local terms energy: -428.497480 where: bonds (distance) C4'-P energy: -84.654 bonds (distance) P-C4' energy: -93.355 flat angles C4'-P-C4' energy: -94.935 flat angles P-C4'-P energy: -65.154 tors. eta vs tors. theta energy: -90.400 Dist. restrs. and SS energy: 18.624 (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: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1232.982220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.982220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.795241 (E_RNA) where: Base-Base interactions energy: -901.004 where: short stacking energy: -381.014 Base-Backbone interact. energy: -1.011 local terms energy: -377.780929 where: bonds (distance) C4'-P energy: -69.215 bonds (distance) P-C4' energy: -94.424 flat angles C4'-P-C4' energy: -90.487 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -78.270 Dist. restrs. and SS energy: 46.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1992.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.544753 (E_RNA) where: Base-Base interactions energy: -1455.122 where: short stacking energy: -576.001 Base-Backbone interact. energy: 0.594 local terms energy: -547.016363 where: bonds (distance) C4'-P energy: -110.686 bonds (distance) P-C4' energy: -111.703 flat angles C4'-P-C4' energy: -112.865 flat angles P-C4'-P energy: -79.746 tors. eta vs tors. theta energy: -132.016 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -1947.342207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.342207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.717446 (E_RNA) where: Base-Base interactions energy: -1382.922 where: short stacking energy: -631.785 Base-Backbone interact. energy: 7.375 local terms energy: -584.170676 where: bonds (distance) C4'-P energy: -97.201 bonds (distance) P-C4' energy: -103.105 flat angles C4'-P-C4' energy: -131.829 flat angles P-C4'-P energy: -86.928 tors. eta vs tors. theta energy: -165.108 Dist. restrs. and SS energy: 12.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -1869.361851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.361851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.456133 (E_RNA) where: Base-Base interactions energy: -1352.418 where: short stacking energy: -577.555 Base-Backbone interact. energy: 7.813 local terms energy: -538.851704 where: bonds (distance) C4'-P energy: -110.310 bonds (distance) P-C4' energy: -98.702 flat angles C4'-P-C4' energy: -116.240 flat angles P-C4'-P energy: -61.354 tors. eta vs tors. theta energy: -152.245 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -1760.417549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.417549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.592997 (E_RNA) where: Base-Base interactions energy: -1270.119 where: short stacking energy: -532.235 Base-Backbone interact. energy: 1.860 local terms energy: -511.334328 where: bonds (distance) C4'-P energy: -106.697 bonds (distance) P-C4' energy: -107.670 flat angles C4'-P-C4' energy: -107.188 flat angles P-C4'-P energy: -63.329 tors. eta vs tors. theta energy: -126.450 Dist. restrs. and SS energy: 19.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -1665.534943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.534943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.343460 (E_RNA) where: Base-Base interactions energy: -1220.984 where: short stacking energy: -509.914 Base-Backbone interact. energy: 1.368 local terms energy: -463.726817 where: bonds (distance) C4'-P energy: -80.018 bonds (distance) P-C4' energy: -103.034 flat angles C4'-P-C4' energy: -99.042 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -131.632 Dist. restrs. and SS energy: 17.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -1563.615591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.615591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.888527 (E_RNA) where: Base-Base interactions energy: -1097.061 where: short stacking energy: -485.285 Base-Backbone interact. energy: -1.357 local terms energy: -487.471042 where: bonds (distance) C4'-P energy: -77.167 bonds (distance) P-C4' energy: -96.613 flat angles C4'-P-C4' energy: -118.676 flat angles P-C4'-P energy: -81.737 tors. eta vs tors. theta energy: -113.279 Dist. restrs. and SS energy: 22.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -1378.161611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.161611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.311601 (E_RNA) where: Base-Base interactions energy: -993.122 where: short stacking energy: -412.270 Base-Backbone interact. energy: -1.190 local terms energy: -396.999137 where: bonds (distance) C4'-P energy: -94.682 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -50.004 tors. eta vs tors. theta energy: -86.233 Dist. restrs. and SS energy: 13.150 (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: 291 Temperature: 1.350000 Total energy: -1237.568538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.568538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.777579 (E_RNA) where: Base-Base interactions energy: -897.489 where: short stacking energy: -380.931 Base-Backbone interact. energy: 10.117 local terms energy: -372.405563 where: bonds (distance) C4'-P energy: -69.936 bonds (distance) P-C4' energy: -73.824 flat angles C4'-P-C4' energy: -92.685 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -80.650 Dist. restrs. and SS energy: 22.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2006.322413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.322413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.961926 (E_RNA) where: Base-Base interactions energy: -1460.446 where: short stacking energy: -590.406 Base-Backbone interact. energy: 1.165 local terms energy: -557.680994 where: bonds (distance) C4'-P energy: -113.042 bonds (distance) P-C4' energy: -105.427 flat angles C4'-P-C4' energy: -130.416 flat angles P-C4'-P energy: -71.592 tors. eta vs tors. theta energy: -137.203 Dist. restrs. and SS energy: 10.640 (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: 292 Temperature: 0.964286 Total energy: -1933.338010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.338010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.007123 (E_RNA) where: Base-Base interactions energy: -1361.879 where: short stacking energy: -597.180 Base-Backbone interact. energy: 0.370 local terms energy: -583.498439 where: bonds (distance) C4'-P energy: -104.768 bonds (distance) P-C4' energy: -111.456 flat angles C4'-P-C4' energy: -131.711 flat angles P-C4'-P energy: -79.829 tors. eta vs tors. theta energy: -155.734 Dist. restrs. and SS energy: 11.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -1865.853591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.853591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.586840 (E_RNA) where: Base-Base interactions energy: -1332.575 where: short stacking energy: -556.262 Base-Backbone interact. energy: -2.838 local terms energy: -541.173003 where: bonds (distance) C4'-P energy: -103.451 bonds (distance) P-C4' energy: -93.508 flat angles C4'-P-C4' energy: -124.989 flat angles P-C4'-P energy: -69.698 tors. eta vs tors. theta energy: -149.526 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -1750.606247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.606247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.669913 (E_RNA) where: Base-Base interactions energy: -1278.690 where: short stacking energy: -542.345 Base-Backbone interact. energy: -2.434 local terms energy: -485.545602 where: bonds (distance) C4'-P energy: -96.863 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -102.988 flat angles P-C4'-P energy: -66.047 tors. eta vs tors. theta energy: -130.935 Dist. restrs. and SS energy: 16.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -1647.331818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.331818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.267008 (E_RNA) where: Base-Base interactions energy: -1204.667 where: short stacking energy: -509.813 Base-Backbone interact. energy: -3.892 local terms energy: -461.708094 where: bonds (distance) C4'-P energy: -100.965 bonds (distance) P-C4' energy: -85.236 flat angles C4'-P-C4' energy: -111.334 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -111.685 Dist. restrs. and SS energy: 22.935 (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: 1 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -1601.567508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.567508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.489816 (E_RNA) where: Base-Base interactions energy: -1141.839 where: short stacking energy: -488.184 Base-Backbone interact. energy: 4.727 local terms energy: -487.377556 where: bonds (distance) C4'-P energy: -98.439 bonds (distance) P-C4' energy: -91.455 flat angles C4'-P-C4' energy: -111.488 flat angles P-C4'-P energy: -52.347 tors. eta vs tors. theta energy: -133.648 Dist. restrs. and SS energy: 22.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -1364.261761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.261761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.539200 (E_RNA) where: Base-Base interactions energy: -941.130 where: short stacking energy: -395.269 Base-Backbone interact. energy: 2.165 local terms energy: -445.574129 where: bonds (distance) C4'-P energy: -93.384 bonds (distance) P-C4' energy: -96.162 flat angles C4'-P-C4' energy: -95.270 flat angles P-C4'-P energy: -67.034 tors. eta vs tors. theta energy: -93.724 Dist. restrs. and SS energy: 20.277 (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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1263.701484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.701484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.242940 (E_RNA) where: Base-Base interactions energy: -868.995 where: short stacking energy: -348.717 Base-Backbone interact. energy: 13.016 local terms energy: -427.264376 where: bonds (distance) C4'-P energy: -85.559 bonds (distance) P-C4' energy: -97.052 flat angles C4'-P-C4' energy: -110.016 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -84.434 Dist. restrs. and SS energy: 19.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1997.474532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.474532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.224162 (E_RNA) where: Base-Base interactions energy: -1425.968 where: short stacking energy: -581.731 Base-Backbone interact. energy: 1.995 local terms energy: -584.251944 where: bonds (distance) C4'-P energy: -117.555 bonds (distance) P-C4' energy: -108.458 flat angles C4'-P-C4' energy: -135.510 flat angles P-C4'-P energy: -84.053 tors. eta vs tors. theta energy: -138.675 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -1925.402379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.402379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.558076 (E_RNA) where: Base-Base interactions energy: -1368.793 where: short stacking energy: -599.393 Base-Backbone interact. energy: -4.107 local terms energy: -561.657172 where: bonds (distance) C4'-P energy: -104.053 bonds (distance) P-C4' energy: -110.290 flat angles C4'-P-C4' energy: -107.546 flat angles P-C4'-P energy: -84.780 tors. eta vs tors. theta energy: -154.988 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -1836.867243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.867243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.580668 (E_RNA) where: Base-Base interactions energy: -1336.259 where: short stacking energy: -561.655 Base-Backbone interact. energy: 3.315 local terms energy: -520.636280 where: bonds (distance) C4'-P energy: -88.627 bonds (distance) P-C4' energy: -97.705 flat angles C4'-P-C4' energy: -112.393 flat angles P-C4'-P energy: -68.558 tors. eta vs tors. theta energy: -153.354 Dist. restrs. and SS energy: 16.713 (S_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: 293 Temperature: 1.092857 Total energy: -1767.761065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.761065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.491451 (E_RNA) where: Base-Base interactions energy: -1263.925 where: short stacking energy: -532.329 Base-Backbone interact. energy: -0.955 local terms energy: -521.611413 where: bonds (distance) C4'-P energy: -111.565 bonds (distance) P-C4' energy: -104.020 flat angles C4'-P-C4' energy: -114.054 flat angles P-C4'-P energy: -68.316 tors. eta vs tors. theta energy: -123.657 Dist. restrs. and SS energy: 18.730 (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: 293 Temperature: 1.157143 Total energy: -1659.965193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.965193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.009841 (E_RNA) where: Base-Base interactions energy: -1206.744 where: short stacking energy: -499.510 Base-Backbone interact. energy: -1.091 local terms energy: -465.175354 where: bonds (distance) C4'-P energy: -83.347 bonds (distance) P-C4' energy: -100.685 flat angles C4'-P-C4' energy: -104.710 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -123.862 Dist. restrs. and SS energy: 13.045 (S_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: 293 Temperature: 1.221429 Total energy: -1584.385747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.385747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.195149 (E_RNA) where: Base-Base interactions energy: -1132.846 where: short stacking energy: -484.071 Base-Backbone interact. energy: -2.618 local terms energy: -468.731152 where: bonds (distance) C4'-P energy: -79.556 bonds (distance) P-C4' energy: -94.872 flat angles C4'-P-C4' energy: -104.055 flat angles P-C4'-P energy: -68.467 tors. eta vs tors. theta energy: -121.782 Dist. restrs. and SS energy: 19.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -1358.228061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.228061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.837500 (E_RNA) where: Base-Base interactions energy: -968.316 where: short stacking energy: -397.424 Base-Backbone interact. energy: -3.334 local terms energy: -402.187746 where: bonds (distance) C4'-P energy: -87.704 bonds (distance) P-C4' energy: -82.405 flat angles C4'-P-C4' energy: -95.835 flat angles P-C4'-P energy: -51.363 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: 15.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1283.514937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.514937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.411065 (E_RNA) where: Base-Base interactions energy: -884.701 where: short stacking energy: -392.404 Base-Backbone interact. energy: -0.982 local terms energy: -423.728686 where: bonds (distance) C4'-P energy: -93.941 bonds (distance) P-C4' energy: -81.627 flat angles C4'-P-C4' energy: -106.772 flat angles P-C4'-P energy: -48.240 tors. eta vs tors. theta energy: -93.148 Dist. restrs. and SS energy: 25.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1993.567774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.567774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.716174 (E_RNA) where: Base-Base interactions energy: -1441.491 where: short stacking energy: -586.306 Base-Backbone interact. energy: -1.118 local terms energy: -559.106899 where: bonds (distance) C4'-P energy: -107.542 bonds (distance) P-C4' energy: -104.366 flat angles C4'-P-C4' energy: -136.189 flat angles P-C4'-P energy: -82.066 tors. eta vs tors. theta energy: -128.944 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -1932.112988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.112988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.759165 (E_RNA) where: Base-Base interactions energy: -1387.388 where: short stacking energy: -603.758 Base-Backbone interact. energy: -1.984 local terms energy: -551.387460 where: bonds (distance) C4'-P energy: -94.095 bonds (distance) P-C4' energy: -109.716 flat angles C4'-P-C4' energy: -112.322 flat angles P-C4'-P energy: -79.542 tors. eta vs tors. theta energy: -155.712 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -1847.548880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.548880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.302608 (E_RNA) where: Base-Base interactions energy: -1327.020 where: short stacking energy: -547.219 Base-Backbone interact. energy: -0.536 local terms energy: -534.746798 where: bonds (distance) C4'-P energy: -93.228 bonds (distance) P-C4' energy: -114.975 flat angles C4'-P-C4' energy: -111.217 flat angles P-C4'-P energy: -69.497 tors. eta vs tors. theta energy: -145.831 Dist. restrs. and SS energy: 14.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -1719.493506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.493506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.700672 (E_RNA) where: Base-Base interactions energy: -1226.726 where: short stacking energy: -512.205 Base-Backbone interact. energy: 0.756 local terms energy: -518.730270 where: bonds (distance) C4'-P energy: -96.318 bonds (distance) P-C4' energy: -114.486 flat angles C4'-P-C4' energy: -118.816 flat angles P-C4'-P energy: -62.469 tors. eta vs tors. theta energy: -126.642 Dist. restrs. and SS energy: 25.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -1574.033391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.033391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.253355 (E_RNA) where: Base-Base interactions energy: -1131.251 where: short stacking energy: -473.646 Base-Backbone interact. energy: -0.961 local terms energy: -465.041614 where: bonds (distance) C4'-P energy: -97.514 bonds (distance) P-C4' energy: -100.685 flat angles C4'-P-C4' energy: -109.357 flat angles P-C4'-P energy: -53.714 tors. eta vs tors. theta energy: -103.772 Dist. restrs. and SS energy: 23.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -1581.769324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.769324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.214660 (E_RNA) where: Base-Base interactions energy: -1156.217 where: short stacking energy: -472.753 Base-Backbone interact. energy: -0.558 local terms energy: -439.440554 where: bonds (distance) C4'-P energy: -90.138 bonds (distance) P-C4' energy: -82.322 flat angles C4'-P-C4' energy: -98.460 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -117.225 Dist. restrs. and SS energy: 14.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -1409.325082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.325082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.101203 (E_RNA) where: Base-Base interactions energy: -1010.135 where: short stacking energy: -438.540 Base-Backbone interact. energy: 1.310 local terms energy: -414.276433 where: bonds (distance) C4'-P energy: -86.763 bonds (distance) P-C4' energy: -81.701 flat angles C4'-P-C4' energy: -110.917 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -91.021 Dist. restrs. and SS energy: 13.776 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -1284.732356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.732356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.376971 (E_RNA) where: Base-Base interactions energy: -908.660 where: short stacking energy: -398.928 Base-Backbone interact. energy: 3.005 local terms energy: -406.721823 where: bonds (distance) C4'-P energy: -78.409 bonds (distance) P-C4' energy: -97.764 flat angles C4'-P-C4' energy: -86.955 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -87.491 Dist. restrs. and SS energy: 27.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1981.447935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.447935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.208934 (E_RNA) where: Base-Base interactions energy: -1419.585 where: short stacking energy: -562.830 Base-Backbone interact. energy: 0.675 local terms energy: -569.298392 where: bonds (distance) C4'-P energy: -120.094 bonds (distance) P-C4' energy: -117.752 flat angles C4'-P-C4' energy: -126.152 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -127.522 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -1898.331279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.331279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.155242 (E_RNA) where: Base-Base interactions energy: -1369.522 where: short stacking energy: -559.339 Base-Backbone interact. energy: 3.163 local terms energy: -540.796376 where: bonds (distance) C4'-P energy: -105.384 bonds (distance) P-C4' energy: -108.450 flat angles C4'-P-C4' energy: -106.509 flat angles P-C4'-P energy: -78.743 tors. eta vs tors. theta energy: -141.710 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -1886.710439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.710439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.504035 (E_RNA) where: Base-Base interactions energy: -1341.323 where: short stacking energy: -560.983 Base-Backbone interact. energy: -2.264 local terms energy: -557.917860 where: bonds (distance) C4'-P energy: -100.280 bonds (distance) P-C4' energy: -111.286 flat angles C4'-P-C4' energy: -125.538 flat angles P-C4'-P energy: -70.040 tors. eta vs tors. theta energy: -150.774 Dist. restrs. and SS energy: 14.794 (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: 5 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -1763.462415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.462415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.763041 (E_RNA) where: Base-Base interactions energy: -1278.203 where: short stacking energy: -539.630 Base-Backbone interact. energy: -1.974 local terms energy: -493.585431 where: bonds (distance) C4'-P energy: -95.000 bonds (distance) P-C4' energy: -97.022 flat angles C4'-P-C4' energy: -105.561 flat angles P-C4'-P energy: -74.434 tors. eta vs tors. theta energy: -121.568 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -1619.177655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.177655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.787469 (E_RNA) where: Base-Base interactions energy: -1171.835 where: short stacking energy: -501.811 Base-Backbone interact. energy: -0.148 local terms energy: -472.804628 where: bonds (distance) C4'-P energy: -82.095 bonds (distance) P-C4' energy: -106.324 flat angles C4'-P-C4' energy: -109.061 flat angles P-C4'-P energy: -65.263 tors. eta vs tors. theta energy: -110.062 Dist. restrs. and SS energy: 25.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -1563.642287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.642287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.908659 (E_RNA) where: Base-Base interactions energy: -1120.802 where: short stacking energy: -441.850 Base-Backbone interact. energy: -1.050 local terms energy: -461.056342 where: bonds (distance) C4'-P energy: -94.496 bonds (distance) P-C4' energy: -105.956 flat angles C4'-P-C4' energy: -90.285 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -103.836 Dist. restrs. and SS energy: 19.266 (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: 3 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -1433.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.802016 (E_RNA) where: Base-Base interactions energy: -1017.807 where: short stacking energy: -438.905 Base-Backbone interact. energy: -1.917 local terms energy: -424.078630 where: bonds (distance) C4'-P energy: -73.658 bonds (distance) P-C4' energy: -100.153 flat angles C4'-P-C4' energy: -92.516 flat angles P-C4'-P energy: -59.203 tors. eta vs tors. theta energy: -98.549 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1261.093789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.093789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.536292 (E_RNA) where: Base-Base interactions energy: -882.930 where: short stacking energy: -370.992 Base-Backbone interact. energy: 1.003 local terms energy: -403.609442 where: bonds (distance) C4'-P energy: -92.881 bonds (distance) P-C4' energy: -82.132 flat angles C4'-P-C4' energy: -90.385 flat angles P-C4'-P energy: -57.530 tors. eta vs tors. theta energy: -80.681 Dist. restrs. and SS energy: 24.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1967.361614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.361614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.146131 (E_RNA) where: Base-Base interactions energy: -1408.504 where: short stacking energy: -554.500 Base-Backbone interact. energy: -1.432 local terms energy: -568.210125 where: bonds (distance) C4'-P energy: -110.482 bonds (distance) P-C4' energy: -114.707 flat angles C4'-P-C4' energy: -131.095 flat angles P-C4'-P energy: -79.067 tors. eta vs tors. theta energy: -132.859 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: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -1924.003070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.003070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.187364 (E_RNA) where: Base-Base interactions energy: -1391.663 where: short stacking energy: -582.902 Base-Backbone interact. energy: -4.610 local terms energy: -536.914384 where: bonds (distance) C4'-P energy: -101.026 bonds (distance) P-C4' energy: -106.090 flat angles C4'-P-C4' energy: -109.226 flat angles P-C4'-P energy: -75.296 tors. eta vs tors. theta energy: -145.276 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -1877.827534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.827534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.000248 (E_RNA) where: Base-Base interactions energy: -1354.321 where: short stacking energy: -571.377 Base-Backbone interact. energy: -1.434 local terms energy: -543.245757 where: bonds (distance) C4'-P energy: -108.470 bonds (distance) P-C4' energy: -102.980 flat angles C4'-P-C4' energy: -117.762 flat angles P-C4'-P energy: -66.780 tors. eta vs tors. theta energy: -147.253 Dist. restrs. and SS energy: 21.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -1769.680536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.680536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.875345 (E_RNA) where: Base-Base interactions energy: -1282.754 where: short stacking energy: -538.777 Base-Backbone interact. energy: -1.031 local terms energy: -502.090098 where: bonds (distance) C4'-P energy: -81.952 bonds (distance) P-C4' energy: -112.001 flat angles C4'-P-C4' energy: -110.455 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -132.814 Dist. restrs. and SS energy: 16.195 (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: 4 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -1633.103811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.103811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.457694 (E_RNA) where: Base-Base interactions energy: -1189.950 where: short stacking energy: -486.220 Base-Backbone interact. energy: -2.139 local terms energy: -458.368807 where: bonds (distance) C4'-P energy: -74.600 bonds (distance) P-C4' energy: -99.812 flat angles C4'-P-C4' energy: -97.759 flat angles P-C4'-P energy: -69.568 tors. eta vs tors. theta energy: -116.630 Dist. restrs. and SS energy: 17.354 (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: 296 Temperature: 1.221429 Total energy: -1554.132255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.132255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.543793 (E_RNA) where: Base-Base interactions energy: -1106.541 where: short stacking energy: -450.854 Base-Backbone interact. energy: -1.487 local terms energy: -475.515735 where: bonds (distance) C4'-P energy: -82.821 bonds (distance) P-C4' energy: -92.882 flat angles C4'-P-C4' energy: -112.725 flat angles P-C4'-P energy: -74.084 tors. eta vs tors. theta energy: -113.004 Dist. restrs. and SS energy: 29.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -1357.660331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.660331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.084430 (E_RNA) where: Base-Base interactions energy: -966.773 where: short stacking energy: -396.887 Base-Backbone interact. energy: -0.735 local terms energy: -404.575975 where: bonds (distance) C4'-P energy: -86.286 bonds (distance) P-C4' energy: -102.385 flat angles C4'-P-C4' energy: -96.040 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1254.118516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.118516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.177789 (E_RNA) where: Base-Base interactions energy: -880.759 where: short stacking energy: -381.097 Base-Backbone interact. energy: 3.816 local terms energy: -400.234286 where: bonds (distance) C4'-P energy: -82.377 bonds (distance) P-C4' energy: -81.095 flat angles C4'-P-C4' energy: -82.462 flat angles P-C4'-P energy: -65.476 tors. eta vs tors. theta energy: -88.824 Dist. restrs. and SS energy: 23.059 (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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1966.492449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.492449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.670470 (E_RNA) where: Base-Base interactions energy: -1414.464 where: short stacking energy: -577.895 Base-Backbone interact. energy: 0.459 local terms energy: -561.664868 where: bonds (distance) C4'-P energy: -105.063 bonds (distance) P-C4' energy: -107.280 flat angles C4'-P-C4' energy: -125.524 flat angles P-C4'-P energy: -87.226 tors. eta vs tors. theta energy: -136.572 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: 297 Temperature: 0.964286 Total energy: -1946.309755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.309755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.675142 (E_RNA) where: Base-Base interactions energy: -1390.082 where: short stacking energy: -610.398 Base-Backbone interact. energy: -3.308 local terms energy: -562.284630 where: bonds (distance) C4'-P energy: -103.619 bonds (distance) P-C4' energy: -108.803 flat angles C4'-P-C4' energy: -114.314 flat angles P-C4'-P energy: -82.098 tors. eta vs tors. theta energy: -153.451 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -1868.477146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.477146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.615523 (E_RNA) where: Base-Base interactions energy: -1339.707 where: short stacking energy: -563.365 Base-Backbone interact. energy: -3.502 local terms energy: -537.406236 where: bonds (distance) C4'-P energy: -100.793 bonds (distance) P-C4' energy: -108.148 flat angles C4'-P-C4' energy: -110.783 flat angles P-C4'-P energy: -67.920 tors. eta vs tors. theta energy: -149.763 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -1794.134390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.134390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.511204 (E_RNA) where: Base-Base interactions energy: -1306.278 where: short stacking energy: -533.538 Base-Backbone interact. energy: -0.877 local terms energy: -498.355773 where: bonds (distance) C4'-P energy: -105.339 bonds (distance) P-C4' energy: -100.334 flat angles C4'-P-C4' energy: -109.945 flat angles P-C4'-P energy: -56.065 tors. eta vs tors. theta energy: -126.674 Dist. restrs. and SS energy: 11.377 (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: 4 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -1640.946986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.946986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.811400 (E_RNA) where: Base-Base interactions energy: -1212.411 where: short stacking energy: -504.158 Base-Backbone interact. energy: -1.886 local terms energy: -439.514700 where: bonds (distance) C4'-P energy: -92.668 bonds (distance) P-C4' energy: -85.151 flat angles C4'-P-C4' energy: -87.105 flat angles P-C4'-P energy: -53.118 tors. eta vs tors. theta energy: -121.474 Dist. restrs. and SS energy: 12.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -1516.159457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.159457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.359512 (E_RNA) where: Base-Base interactions energy: -1115.069 where: short stacking energy: -458.395 Base-Backbone interact. energy: -0.524 local terms energy: -430.766038 where: bonds (distance) C4'-P energy: -94.651 bonds (distance) P-C4' energy: -85.913 flat angles C4'-P-C4' energy: -98.369 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -112.849 Dist. restrs. and SS energy: 30.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -1366.967384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.967384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.605011 (E_RNA) where: Base-Base interactions energy: -968.826 where: short stacking energy: -399.409 Base-Backbone interact. energy: -2.577 local terms energy: -413.202053 where: bonds (distance) C4'-P energy: -78.703 bonds (distance) P-C4' energy: -91.744 flat angles C4'-P-C4' energy: -89.221 flat angles P-C4'-P energy: -68.731 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: 17.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1260.510764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.510764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.768184 (E_RNA) where: Base-Base interactions energy: -914.395 where: short stacking energy: -381.123 Base-Backbone interact. energy: 0.727 local terms energy: -372.100269 where: bonds (distance) C4'-P energy: -87.719 bonds (distance) P-C4' energy: -81.780 flat angles C4'-P-C4' energy: -89.710 flat angles P-C4'-P energy: -36.600 tors. eta vs tors. theta energy: -76.292 Dist. restrs. and SS energy: 25.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1975.604593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.604593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.287712 (E_RNA) where: Base-Base interactions energy: -1407.380 where: short stacking energy: -614.751 Base-Backbone interact. energy: -1.971 local terms energy: -580.936683 where: bonds (distance) C4'-P energy: -108.340 bonds (distance) P-C4' energy: -116.777 flat angles C4'-P-C4' energy: -122.719 flat angles P-C4'-P energy: -82.787 tors. eta vs tors. theta energy: -150.314 Dist. restrs. and SS energy: 14.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -1913.832486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.832486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.479035 (E_RNA) where: Base-Base interactions energy: -1378.240 where: short stacking energy: -547.495 Base-Backbone interact. energy: -0.866 local terms energy: -542.372821 where: bonds (distance) C4'-P energy: -104.158 bonds (distance) P-C4' energy: -115.075 flat angles C4'-P-C4' energy: -118.149 flat angles P-C4'-P energy: -74.896 tors. eta vs tors. theta energy: -130.094 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -1873.023898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.023898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.004794 (E_RNA) where: Base-Base interactions energy: -1366.078 where: short stacking energy: -557.966 Base-Backbone interact. energy: -3.861 local terms energy: -516.065683 where: bonds (distance) C4'-P energy: -96.992 bonds (distance) P-C4' energy: -101.334 flat angles C4'-P-C4' energy: -106.568 flat angles P-C4'-P energy: -66.675 tors. eta vs tors. theta energy: -144.497 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: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -1799.624014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.624014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.409110 (E_RNA) where: Base-Base interactions energy: -1311.929 where: short stacking energy: -549.352 Base-Backbone interact. energy: 1.783 local terms energy: -506.262683 where: bonds (distance) C4'-P energy: -100.018 bonds (distance) P-C4' energy: -97.550 flat angles C4'-P-C4' energy: -103.666 flat angles P-C4'-P energy: -73.202 tors. eta vs tors. theta energy: -131.826 Dist. restrs. and SS energy: 16.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -1683.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.455210 (E_RNA) where: Base-Base interactions energy: -1234.997 where: short stacking energy: -513.565 Base-Backbone interact. energy: -1.970 local terms energy: -458.487731 where: bonds (distance) C4'-P energy: -84.873 bonds (distance) P-C4' energy: -87.437 flat angles C4'-P-C4' energy: -99.780 flat angles P-C4'-P energy: -61.319 tors. eta vs tors. theta energy: -125.079 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: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -1565.120909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.120909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.197339 (E_RNA) where: Base-Base interactions energy: -1121.560 where: short stacking energy: -451.586 Base-Backbone interact. energy: 6.869 local terms energy: -471.506035 where: bonds (distance) C4'-P energy: -96.164 bonds (distance) P-C4' energy: -87.425 flat angles C4'-P-C4' energy: -108.466 flat angles P-C4'-P energy: -66.938 tors. eta vs tors. theta energy: -112.513 Dist. restrs. and SS energy: 21.076 (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: 3 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -1370.560840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.560840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.910927 (E_RNA) where: Base-Base interactions energy: -999.637 where: short stacking energy: -419.563 Base-Backbone interact. energy: 0.122 local terms energy: -390.396181 where: bonds (distance) C4'-P energy: -92.429 bonds (distance) P-C4' energy: -85.738 flat angles C4'-P-C4' energy: -77.206 flat angles P-C4'-P energy: -49.196 tors. eta vs tors. theta energy: -85.828 Dist. restrs. and SS energy: 19.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1235.048375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.048375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.730323 (E_RNA) where: Base-Base interactions energy: -910.817 where: short stacking energy: -391.118 Base-Backbone interact. energy: 5.818 local terms energy: -355.731223 where: bonds (distance) C4'-P energy: -76.194 bonds (distance) P-C4' energy: -84.852 flat angles C4'-P-C4' energy: -92.600 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -76.429 Dist. restrs. and SS energy: 25.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1974.180320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.180320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.527119 (E_RNA) where: Base-Base interactions energy: -1429.207 where: short stacking energy: -621.100 Base-Backbone interact. energy: -1.996 local terms energy: -554.324569 where: bonds (distance) C4'-P energy: -108.242 bonds (distance) P-C4' energy: -107.898 flat angles C4'-P-C4' energy: -111.380 flat angles P-C4'-P energy: -74.884 tors. eta vs tors. theta energy: -151.920 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: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -1968.828902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.828902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.047903 (E_RNA) where: Base-Base interactions energy: -1406.268 where: short stacking energy: -586.114 Base-Backbone interact. energy: -2.332 local terms energy: -571.448464 where: bonds (distance) C4'-P energy: -113.944 bonds (distance) P-C4' energy: -110.768 flat angles C4'-P-C4' energy: -122.006 flat angles P-C4'-P energy: -78.235 tors. eta vs tors. theta energy: -146.495 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -1858.250924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.250924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.584456 (E_RNA) where: Base-Base interactions energy: -1333.005 where: short stacking energy: -522.231 Base-Backbone interact. energy: -0.426 local terms energy: -535.153430 where: bonds (distance) C4'-P energy: -102.478 bonds (distance) P-C4' energy: -124.054 flat angles C4'-P-C4' energy: -110.048 flat angles P-C4'-P energy: -69.923 tors. eta vs tors. theta energy: -128.651 Dist. restrs. and SS energy: 10.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -1779.165796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.165796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.500929 (E_RNA) where: Base-Base interactions energy: -1289.106 where: short stacking energy: -548.616 Base-Backbone interact. energy: -0.038 local terms energy: -502.356041 where: bonds (distance) C4'-P energy: -88.926 bonds (distance) P-C4' energy: -95.182 flat angles C4'-P-C4' energy: -107.593 flat angles P-C4'-P energy: -81.812 tors. eta vs tors. theta energy: -128.842 Dist. restrs. and SS energy: 12.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -1662.751995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.751995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.817086 (E_RNA) where: Base-Base interactions energy: -1188.384 where: short stacking energy: -484.074 Base-Backbone interact. energy: -2.508 local terms energy: -486.924562 where: bonds (distance) C4'-P energy: -100.296 bonds (distance) P-C4' energy: -103.713 flat angles C4'-P-C4' energy: -98.963 flat angles P-C4'-P energy: -68.283 tors. eta vs tors. theta energy: -115.669 Dist. restrs. and SS energy: 15.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -1548.274044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.274044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.047943 (E_RNA) where: Base-Base interactions energy: -1112.988 where: short stacking energy: -474.477 Base-Backbone interact. energy: 4.919 local terms energy: -464.979509 where: bonds (distance) C4'-P energy: -93.099 bonds (distance) P-C4' energy: -91.313 flat angles C4'-P-C4' energy: -100.419 flat angles P-C4'-P energy: -54.031 tors. eta vs tors. theta energy: -126.118 Dist. restrs. and SS energy: 24.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -1360.718947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.718947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.172801 (E_RNA) where: Base-Base interactions energy: -985.416 where: short stacking energy: -414.263 Base-Backbone interact. energy: 3.315 local terms energy: -399.071579 where: bonds (distance) C4'-P energy: -85.207 bonds (distance) P-C4' energy: -90.320 flat angles C4'-P-C4' energy: -95.420 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 20.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1251.901719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.901719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.036708 (E_RNA) where: Base-Base interactions energy: -912.539 where: short stacking energy: -397.395 Base-Backbone interact. energy: 7.472 local terms energy: -371.970031 where: bonds (distance) C4'-P energy: -92.275 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -82.264 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 25.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1955.026816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.026816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.731524 (E_RNA) where: Base-Base interactions energy: -1410.680 where: short stacking energy: -588.902 Base-Backbone interact. energy: -0.744 local terms energy: -552.307863 where: bonds (distance) C4'-P energy: -107.617 bonds (distance) P-C4' energy: -107.828 flat angles C4'-P-C4' energy: -111.812 flat angles P-C4'-P energy: -73.825 tors. eta vs tors. theta energy: -151.226 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -1952.438153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.438153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.676152 (E_RNA) where: Base-Base interactions energy: -1397.926 where: short stacking energy: -588.705 Base-Backbone interact. energy: -0.689 local terms energy: -567.061185 where: bonds (distance) C4'-P energy: -100.997 bonds (distance) P-C4' energy: -112.317 flat angles C4'-P-C4' energy: -123.991 flat angles P-C4'-P energy: -80.510 tors. eta vs tors. theta energy: -149.247 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -1851.671324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.671324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.888902 (E_RNA) where: Base-Base interactions energy: -1346.906 where: short stacking energy: -549.857 Base-Backbone interact. energy: 1.758 local terms energy: -517.741112 where: bonds (distance) C4'-P energy: -112.420 bonds (distance) P-C4' energy: -95.947 flat angles C4'-P-C4' energy: -122.572 flat angles P-C4'-P energy: -70.214 tors. eta vs tors. theta energy: -116.589 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -1795.079624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.079624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.817757 (E_RNA) where: Base-Base interactions energy: -1322.936 where: short stacking energy: -547.627 Base-Backbone interact. energy: 1.486 local terms energy: -486.367627 where: bonds (distance) C4'-P energy: -91.103 bonds (distance) P-C4' energy: -100.890 flat angles C4'-P-C4' energy: -109.155 flat angles P-C4'-P energy: -67.040 tors. eta vs tors. theta energy: -118.180 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -1688.807770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.681630 (E_RNA) where: Base-Base interactions energy: -1206.779 where: short stacking energy: -494.247 Base-Backbone interact. energy: -2.074 local terms energy: -492.828645 where: bonds (distance) C4'-P energy: -99.873 bonds (distance) P-C4' energy: -100.687 flat angles C4'-P-C4' energy: -94.720 flat angles P-C4'-P energy: -74.859 tors. eta vs tors. theta energy: -122.691 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -1540.376323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.376323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.445202 (E_RNA) where: Base-Base interactions energy: -1127.983 where: short stacking energy: -474.850 Base-Backbone interact. energy: 2.711 local terms energy: -444.173149 where: bonds (distance) C4'-P energy: -70.805 bonds (distance) P-C4' energy: -88.797 flat angles C4'-P-C4' energy: -102.170 flat angles P-C4'-P energy: -62.636 tors. eta vs tors. theta energy: -119.764 Dist. restrs. and SS energy: 29.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -1397.210160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.210160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.687594 (E_RNA) where: Base-Base interactions energy: -1005.534 where: short stacking energy: -412.357 Base-Backbone interact. energy: 5.352 local terms energy: -416.505455 where: bonds (distance) C4'-P energy: -67.782 bonds (distance) P-C4' energy: -96.869 flat angles C4'-P-C4' energy: -103.895 flat angles P-C4'-P energy: -65.909 tors. eta vs tors. theta energy: -82.051 Dist. restrs. and SS energy: 19.477 (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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1275.242776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.242776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.955310 (E_RNA) where: Base-Base interactions energy: -899.596 where: short stacking energy: -392.051 Base-Backbone interact. energy: 4.567 local terms energy: -395.926259 where: bonds (distance) C4'-P energy: -95.984 bonds (distance) P-C4' energy: -87.064 flat angles C4'-P-C4' energy: -87.683 flat angles P-C4'-P energy: -55.668 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 15.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2001.880367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.880367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.704748 (E_RNA) where: Base-Base interactions energy: -1432.613 where: short stacking energy: -626.275 Base-Backbone interact. energy: -2.298 local terms energy: -574.793631 where: bonds (distance) C4'-P energy: -118.253 bonds (distance) P-C4' energy: -106.233 flat angles C4'-P-C4' energy: -123.087 flat angles P-C4'-P energy: -73.165 tors. eta vs tors. theta energy: -154.055 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -1920.112492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.112492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.551279 (E_RNA) where: Base-Base interactions energy: -1390.031 where: short stacking energy: -602.805 Base-Backbone interact. energy: -0.537 local terms energy: -541.983849 where: bonds (distance) C4'-P energy: -100.482 bonds (distance) P-C4' energy: -92.963 flat angles C4'-P-C4' energy: -126.465 flat angles P-C4'-P energy: -75.189 tors. eta vs tors. theta energy: -146.885 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -1870.345122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.345122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.847564 (E_RNA) where: Base-Base interactions energy: -1337.123 where: short stacking energy: -545.275 Base-Backbone interact. energy: 1.831 local terms energy: -543.555467 where: bonds (distance) C4'-P energy: -106.810 bonds (distance) P-C4' energy: -120.324 flat angles C4'-P-C4' energy: -117.518 flat angles P-C4'-P energy: -76.329 tors. eta vs tors. theta energy: -122.575 Dist. restrs. and SS energy: 8.502 (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: 5 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -1767.830422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.830422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.280128 (E_RNA) where: Base-Base interactions energy: -1296.653 where: short stacking energy: -518.526 Base-Backbone interact. energy: 3.593 local terms energy: -489.219810 where: bonds (distance) C4'-P energy: -100.647 bonds (distance) P-C4' energy: -112.119 flat angles C4'-P-C4' energy: -103.224 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -122.481 Dist. restrs. and SS energy: 14.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -1669.834027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.834027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.895105 (E_RNA) where: Base-Base interactions energy: -1222.053 where: short stacking energy: -478.093 Base-Backbone interact. energy: -2.174 local terms energy: -458.668616 where: bonds (distance) C4'-P energy: -86.960 bonds (distance) P-C4' energy: -95.791 flat angles C4'-P-C4' energy: -83.655 flat angles P-C4'-P energy: -75.783 tors. eta vs tors. theta energy: -116.479 Dist. restrs. and SS energy: 13.061 (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: 1 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -1588.155487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.155487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.558515 (E_RNA) where: Base-Base interactions energy: -1107.527 where: short stacking energy: -470.220 Base-Backbone interact. energy: -1.436 local terms energy: -501.595193 where: bonds (distance) C4'-P energy: -92.142 bonds (distance) P-C4' energy: -115.431 flat angles C4'-P-C4' energy: -114.987 flat angles P-C4'-P energy: -61.545 tors. eta vs tors. theta energy: -117.490 Dist. restrs. and SS energy: 22.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -1356.452932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.452932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.921755 (E_RNA) where: Base-Base interactions energy: -948.160 where: short stacking energy: -379.192 Base-Backbone interact. energy: 1.095 local terms energy: -427.856001 where: bonds (distance) C4'-P energy: -91.215 bonds (distance) P-C4' energy: -86.242 flat angles C4'-P-C4' energy: -97.164 flat angles P-C4'-P energy: -70.807 tors. eta vs tors. theta energy: -82.428 Dist. restrs. and SS energy: 18.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1227.250853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.250853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.305613 (E_RNA) where: Base-Base interactions energy: -865.379 where: short stacking energy: -360.233 Base-Backbone interact. energy: -1.869 local terms energy: -383.057523 where: bonds (distance) C4'-P energy: -87.371 bonds (distance) P-C4' energy: -90.284 flat angles C4'-P-C4' energy: -84.333 flat angles P-C4'-P energy: -49.156 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 23.055 (S_DIST_RNA) chem. 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: -1976.045737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.045737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.702999 (E_RNA) where: Base-Base interactions energy: -1414.638 where: short stacking energy: -601.381 Base-Backbone interact. energy: -3.051 local terms energy: -565.014185 where: bonds (distance) C4'-P energy: -113.243 bonds (distance) P-C4' energy: -107.211 flat angles C4'-P-C4' energy: -119.319 flat angles P-C4'-P energy: -76.335 tors. eta vs tors. theta energy: -148.907 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -1927.209427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.209427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.292082 (E_RNA) where: Base-Base interactions energy: -1372.406 where: short stacking energy: -592.916 Base-Backbone interact. energy: 1.176 local terms energy: -572.062080 where: bonds (distance) C4'-P energy: -98.573 bonds (distance) P-C4' energy: -100.097 flat angles C4'-P-C4' energy: -129.173 flat angles P-C4'-P energy: -81.066 tors. eta vs tors. theta energy: -163.152 Dist. restrs. and SS energy: 16.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -1877.500776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.500776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.055508 (E_RNA) where: Base-Base interactions energy: -1355.189 where: short stacking energy: -552.303 Base-Backbone interact. energy: -1.784 local terms energy: -530.083113 where: bonds (distance) C4'-P energy: -105.087 bonds (distance) P-C4' energy: -102.291 flat angles C4'-P-C4' energy: -124.138 flat angles P-C4'-P energy: -70.867 tors. eta vs tors. theta energy: -127.700 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -1791.405358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.405358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.564126 (E_RNA) where: Base-Base interactions energy: -1311.940 where: short stacking energy: -535.423 Base-Backbone interact. energy: 10.551 local terms energy: -503.174398 where: bonds (distance) C4'-P energy: -97.788 bonds (distance) P-C4' energy: -112.348 flat angles C4'-P-C4' energy: -110.788 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -127.430 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -1644.355444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.355444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.514240 (E_RNA) where: Base-Base interactions energy: -1178.570 where: short stacking energy: -492.125 Base-Backbone interact. energy: 0.808 local terms energy: -481.751910 where: bonds (distance) C4'-P energy: -91.067 bonds (distance) P-C4' energy: -99.729 flat angles C4'-P-C4' energy: -110.246 flat angles P-C4'-P energy: -56.844 tors. eta vs tors. theta energy: -123.866 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -1604.147667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.147667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.708992 (E_RNA) where: Base-Base interactions energy: -1142.148 where: short stacking energy: -456.852 Base-Backbone interact. energy: 0.520 local terms energy: -485.080960 where: bonds (distance) C4'-P energy: -90.650 bonds (distance) P-C4' energy: -98.531 flat angles C4'-P-C4' energy: -113.046 flat angles P-C4'-P energy: -62.390 tors. eta vs tors. theta energy: -120.464 Dist. restrs. and SS energy: 22.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -1383.992607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.992607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.461875 (E_RNA) where: Base-Base interactions energy: -1016.859 where: short stacking energy: -451.396 Base-Backbone interact. energy: 0.153 local terms energy: -383.755784 where: bonds (distance) C4'-P energy: -80.698 bonds (distance) P-C4' energy: -75.133 flat angles C4'-P-C4' energy: -89.082 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -90.270 Dist. restrs. and SS energy: 16.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1289.302840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.302840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.370350 (E_RNA) where: Base-Base interactions energy: -929.866 where: short stacking energy: -375.529 Base-Backbone interact. energy: -0.607 local terms energy: -380.897800 where: bonds (distance) C4'-P energy: -69.959 bonds (distance) P-C4' energy: -85.611 flat angles C4'-P-C4' energy: -88.274 flat angles P-C4'-P energy: -56.725 tors. eta vs tors. theta energy: -80.328 Dist. restrs. and SS energy: 22.068 (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: 303 Temperature: 0.900000 Total energy: -1983.728398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.728398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.692255 (E_RNA) where: Base-Base interactions energy: -1417.743 where: short stacking energy: -591.400 Base-Backbone interact. energy: -2.930 local terms energy: -568.019285 where: bonds (distance) C4'-P energy: -113.413 bonds (distance) P-C4' energy: -111.104 flat angles C4'-P-C4' energy: -120.412 flat angles P-C4'-P energy: -68.902 tors. eta vs tors. theta energy: -154.189 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -1939.798210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.798210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.481288 (E_RNA) where: Base-Base interactions energy: -1396.899 where: short stacking energy: -594.861 Base-Backbone interact. energy: -1.060 local terms energy: -557.522193 where: bonds (distance) C4'-P energy: -99.816 bonds (distance) P-C4' energy: -114.580 flat angles C4'-P-C4' energy: -127.042 flat angles P-C4'-P energy: -67.176 tors. eta vs tors. theta energy: -148.907 Dist. restrs. and SS energy: 15.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -1863.474658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.474658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.792389 (E_RNA) where: Base-Base interactions energy: -1355.609 where: short stacking energy: -530.313 Base-Backbone interact. energy: 1.051 local terms energy: -516.234842 where: bonds (distance) C4'-P energy: -86.678 bonds (distance) P-C4' energy: -108.134 flat angles C4'-P-C4' energy: -118.183 flat angles P-C4'-P energy: -87.118 tors. eta vs tors. theta energy: -116.122 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -1816.665516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.665516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.271462 (E_RNA) where: Base-Base interactions energy: -1319.203 where: short stacking energy: -527.387 Base-Backbone interact. energy: -3.099 local terms energy: -504.969918 where: bonds (distance) C4'-P energy: -98.605 bonds (distance) P-C4' energy: -100.915 flat angles C4'-P-C4' energy: -115.266 flat angles P-C4'-P energy: -68.120 tors. eta vs tors. theta energy: -122.064 Dist. restrs. and SS energy: 10.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -1677.481863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.481863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.523456 (E_RNA) where: Base-Base interactions energy: -1233.350 where: short stacking energy: -520.524 Base-Backbone interact. energy: 0.696 local terms energy: -461.869362 where: bonds (distance) C4'-P energy: -84.360 bonds (distance) P-C4' energy: -90.957 flat angles C4'-P-C4' energy: -94.285 flat angles P-C4'-P energy: -70.371 tors. eta vs tors. theta energy: -121.897 Dist. restrs. and SS energy: 17.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -1567.709303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.709303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.688103 (E_RNA) where: Base-Base interactions energy: -1149.078 where: short stacking energy: -493.844 Base-Backbone interact. energy: -0.650 local terms energy: -446.959879 where: bonds (distance) C4'-P energy: -81.485 bonds (distance) P-C4' energy: -82.509 flat angles C4'-P-C4' energy: -94.057 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -124.999 Dist. restrs. and SS energy: 28.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -1371.728541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.728541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.819863 (E_RNA) where: Base-Base interactions energy: -965.157 where: short stacking energy: -417.724 Base-Backbone interact. energy: 0.147 local terms energy: -421.810514 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -93.584 flat angles C4'-P-C4' energy: -103.211 flat angles P-C4'-P energy: -60.666 tors. eta vs tors. theta energy: -91.299 Dist. restrs. and SS energy: 15.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1264.771299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.771299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.288327 (E_RNA) where: Base-Base interactions energy: -904.574 where: short stacking energy: -368.846 Base-Backbone interact. energy: -2.637 local terms energy: -375.077157 where: bonds (distance) C4'-P energy: -74.843 bonds (distance) P-C4' energy: -98.208 flat angles C4'-P-C4' energy: -87.503 flat angles P-C4'-P energy: -44.531 tors. eta vs tors. theta energy: -69.993 Dist. restrs. and SS energy: 17.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1984.076859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.076859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.646429 (E_RNA) where: Base-Base interactions energy: -1411.605 where: short stacking energy: -596.807 Base-Backbone interact. energy: -3.408 local terms energy: -575.633794 where: bonds (distance) C4'-P energy: -107.728 bonds (distance) P-C4' energy: -107.706 flat angles C4'-P-C4' energy: -121.935 flat angles P-C4'-P energy: -88.723 tors. eta vs tors. theta energy: -149.541 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -1930.173199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.173199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.572057 (E_RNA) where: Base-Base interactions energy: -1385.429 where: short stacking energy: -589.154 Base-Backbone interact. energy: -2.719 local terms energy: -560.423778 where: bonds (distance) C4'-P energy: -113.988 bonds (distance) P-C4' energy: -113.880 flat angles C4'-P-C4' energy: -109.475 flat angles P-C4'-P energy: -72.215 tors. eta vs tors. theta energy: -150.866 Dist. restrs. and SS energy: 18.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -1846.953061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.953061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.904591 (E_RNA) where: Base-Base interactions energy: -1344.124 where: short stacking energy: -531.626 Base-Backbone interact. energy: -3.456 local terms energy: -511.324345 where: bonds (distance) C4'-P energy: -108.713 bonds (distance) P-C4' energy: -98.954 flat angles C4'-P-C4' energy: -123.342 flat angles P-C4'-P energy: -51.078 tors. eta vs tors. theta energy: -129.237 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -1827.163098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.163098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.492000 (E_RNA) where: Base-Base interactions energy: -1314.561 where: short stacking energy: -526.066 Base-Backbone interact. energy: -0.246 local terms energy: -521.685794 where: bonds (distance) C4'-P energy: -103.263 bonds (distance) P-C4' energy: -104.800 flat angles C4'-P-C4' energy: -109.584 flat angles P-C4'-P energy: -70.492 tors. eta vs tors. theta energy: -133.546 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -1641.668682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.668682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.741616 (E_RNA) where: Base-Base interactions energy: -1199.166 where: short stacking energy: -508.849 Base-Backbone interact. energy: -5.836 local terms energy: -450.740205 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -95.505 flat angles C4'-P-C4' energy: -89.270 flat angles P-C4'-P energy: -67.099 tors. eta vs tors. theta energy: -121.266 Dist. restrs. and SS energy: 14.073 (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: 1 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -1558.933342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.933342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.094576 (E_RNA) where: Base-Base interactions energy: -1132.385 where: short stacking energy: -475.072 Base-Backbone interact. energy: 1.213 local terms energy: -455.922515 where: bonds (distance) C4'-P energy: -94.409 bonds (distance) P-C4' energy: -87.958 flat angles C4'-P-C4' energy: -104.688 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -119.546 Dist. restrs. and SS energy: 28.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -1379.955675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.955675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.336810 (E_RNA) where: Base-Base interactions energy: -989.484 where: short stacking energy: -427.400 Base-Backbone interact. energy: 0.152 local terms energy: -401.004395 where: bonds (distance) C4'-P energy: -90.440 bonds (distance) P-C4' energy: -87.315 flat angles C4'-P-C4' energy: -94.238 flat angles P-C4'-P energy: -61.461 tors. eta vs tors. theta energy: -67.550 Dist. restrs. and SS energy: 10.381 (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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1267.148041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.148041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.295511 (E_RNA) where: Base-Base interactions energy: -893.212 where: short stacking energy: -371.151 Base-Backbone interact. energy: 1.132 local terms energy: -396.216008 where: bonds (distance) C4'-P energy: -89.552 bonds (distance) P-C4' energy: -84.801 flat angles C4'-P-C4' energy: -82.120 flat angles P-C4'-P energy: -59.767 tors. eta vs tors. theta energy: -79.976 Dist. restrs. and SS energy: 21.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2018.038937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.038937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.293410 (E_RNA) where: Base-Base interactions energy: -1446.858 where: short stacking energy: -608.591 Base-Backbone interact. energy: 0.621 local terms energy: -578.056831 where: bonds (distance) C4'-P energy: -114.774 bonds (distance) P-C4' energy: -107.870 flat angles C4'-P-C4' energy: -125.048 flat angles P-C4'-P energy: -82.688 tors. eta vs tors. theta energy: -147.676 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -1915.808286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.808286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.314566 (E_RNA) where: Base-Base interactions energy: -1370.003 where: short stacking energy: -584.606 Base-Backbone interact. energy: -3.367 local terms energy: -557.945042 where: bonds (distance) C4'-P energy: -101.512 bonds (distance) P-C4' energy: -109.470 flat angles C4'-P-C4' energy: -122.749 flat angles P-C4'-P energy: -74.432 tors. eta vs tors. theta energy: -149.782 Dist. restrs. and SS energy: 15.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -1847.668496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.668496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.631003 (E_RNA) where: Base-Base interactions energy: -1348.223 where: short stacking energy: -556.819 Base-Backbone interact. energy: -1.911 local terms energy: -506.496832 where: bonds (distance) C4'-P energy: -93.057 bonds (distance) P-C4' energy: -102.564 flat angles C4'-P-C4' energy: -110.963 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -125.617 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -1833.740062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.740062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.825457 (E_RNA) where: Base-Base interactions energy: -1337.526 where: short stacking energy: -544.229 Base-Backbone interact. energy: -1.179 local terms energy: -503.121384 where: bonds (distance) C4'-P energy: -90.227 bonds (distance) P-C4' energy: -106.157 flat angles C4'-P-C4' energy: -115.725 flat angles P-C4'-P energy: -65.983 tors. eta vs tors. theta energy: -125.030 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -1668.284246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.284246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.363847 (E_RNA) where: Base-Base interactions energy: -1211.083 where: short stacking energy: -515.171 Base-Backbone interact. energy: -3.260 local terms energy: -470.021277 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -89.732 flat angles C4'-P-C4' energy: -102.582 flat angles P-C4'-P energy: -70.796 tors. eta vs tors. theta energy: -130.496 Dist. restrs. and SS energy: 16.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -1573.209689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.209689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.309522 (E_RNA) where: Base-Base interactions energy: -1121.417 where: short stacking energy: -469.386 Base-Backbone interact. energy: 7.992 local terms energy: -480.884296 where: bonds (distance) C4'-P energy: -91.846 bonds (distance) P-C4' energy: -96.450 flat angles C4'-P-C4' energy: -103.890 flat angles P-C4'-P energy: -63.232 tors. eta vs tors. theta energy: -125.466 Dist. restrs. and SS energy: 21.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -1377.583870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.583870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.115800 (E_RNA) where: Base-Base interactions energy: -995.349 where: short stacking energy: -404.594 Base-Backbone interact. energy: -1.288 local terms energy: -405.479006 where: bonds (distance) C4'-P energy: -75.396 bonds (distance) P-C4' energy: -88.276 flat angles C4'-P-C4' energy: -102.514 flat angles P-C4'-P energy: -54.134 tors. eta vs tors. theta energy: -85.158 Dist. restrs. and SS energy: 24.532 (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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1277.878905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.878905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.030060 (E_RNA) where: Base-Base interactions energy: -914.237 where: short stacking energy: -385.432 Base-Backbone interact. energy: 7.442 local terms energy: -386.235109 where: bonds (distance) C4'-P energy: -79.676 bonds (distance) P-C4' energy: -92.957 flat angles C4'-P-C4' energy: -73.885 flat angles P-C4'-P energy: -60.455 tors. eta vs tors. theta energy: -79.262 Dist. restrs. and SS energy: 15.151 (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: 306 Temperature: 0.900000 Total energy: -2014.278899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.278899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.573249 (E_RNA) where: Base-Base interactions energy: -1439.321 where: short stacking energy: -606.918 Base-Backbone interact. energy: -1.772 local terms energy: -579.480299 where: bonds (distance) C4'-P energy: -106.952 bonds (distance) P-C4' energy: -107.845 flat angles C4'-P-C4' energy: -124.834 flat angles P-C4'-P energy: -87.373 tors. eta vs tors. theta energy: -152.476 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -1937.013435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.013435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.652902 (E_RNA) where: Base-Base interactions energy: -1399.238 where: short stacking energy: -597.451 Base-Backbone interact. energy: -2.093 local terms energy: -550.321853 where: bonds (distance) C4'-P energy: -101.532 bonds (distance) P-C4' energy: -104.025 flat angles C4'-P-C4' energy: -119.998 flat angles P-C4'-P energy: -68.700 tors. eta vs tors. theta energy: -156.066 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: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -1803.794106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.794106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.634474 (E_RNA) where: Base-Base interactions energy: -1344.136 where: short stacking energy: -532.429 Base-Backbone interact. energy: -1.764 local terms energy: -469.734363 where: bonds (distance) C4'-P energy: -93.923 bonds (distance) P-C4' energy: -97.046 flat angles C4'-P-C4' energy: -104.159 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -120.037 Dist. restrs. and SS energy: 11.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -1818.291057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.291057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.195707 (E_RNA) where: Base-Base interactions energy: -1310.300 where: short stacking energy: -535.406 Base-Backbone interact. energy: 1.577 local terms energy: -519.471927 where: bonds (distance) C4'-P energy: -91.840 bonds (distance) P-C4' energy: -112.101 flat angles C4'-P-C4' energy: -115.167 flat angles P-C4'-P energy: -69.605 tors. eta vs tors. theta energy: -130.758 Dist. restrs. and SS energy: 9.905 (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: 4 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -1642.573903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.573903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.235693 (E_RNA) where: Base-Base interactions energy: -1176.226 where: short stacking energy: -485.717 Base-Backbone interact. energy: -2.705 local terms energy: -478.305013 where: bonds (distance) C4'-P energy: -80.737 bonds (distance) P-C4' energy: -105.960 flat angles C4'-P-C4' energy: -111.771 flat angles P-C4'-P energy: -68.360 tors. eta vs tors. theta energy: -111.477 Dist. restrs. and SS energy: 14.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -1515.061415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.061415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.246948 (E_RNA) where: Base-Base interactions energy: -1095.325 where: short stacking energy: -452.673 Base-Backbone interact. energy: 5.583 local terms energy: -447.505668 where: bonds (distance) C4'-P energy: -101.569 bonds (distance) P-C4' energy: -93.536 flat angles C4'-P-C4' energy: -107.451 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -112.609 Dist. restrs. and SS energy: 22.186 (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: 3 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -1370.776013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.776013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.037431 (E_RNA) where: Base-Base interactions energy: -978.303 where: short stacking energy: -399.372 Base-Backbone interact. energy: -1.824 local terms energy: -408.910461 where: bonds (distance) C4'-P energy: -80.455 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -99.628 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -82.044 Dist. restrs. and SS energy: 18.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1280.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.888560 (E_RNA) where: Base-Base interactions energy: -900.756 where: short stacking energy: -387.524 Base-Backbone interact. energy: -3.143 local terms energy: -395.990195 where: bonds (distance) C4'-P energy: -92.280 bonds (distance) P-C4' energy: -80.393 flat angles C4'-P-C4' energy: -84.858 flat angles P-C4'-P energy: -58.444 tors. eta vs tors. theta energy: -80.015 Dist. restrs. and SS energy: 19.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1990.506665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.506665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.453791 (E_RNA) where: Base-Base interactions energy: -1417.631 where: short stacking energy: -601.132 Base-Backbone interact. energy: -3.521 local terms energy: -575.301468 where: bonds (distance) C4'-P energy: -117.902 bonds (distance) P-C4' energy: -110.598 flat angles C4'-P-C4' energy: -117.406 flat angles P-C4'-P energy: -76.783 tors. eta vs tors. theta energy: -152.614 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -1943.191480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.191480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.277913 (E_RNA) where: Base-Base interactions energy: -1404.605 where: short stacking energy: -606.333 Base-Backbone interact. energy: -0.035 local terms energy: -554.637515 where: bonds (distance) C4'-P energy: -96.750 bonds (distance) P-C4' energy: -111.320 flat angles C4'-P-C4' energy: -119.416 flat angles P-C4'-P energy: -69.840 tors. eta vs tors. theta energy: -157.312 Dist. restrs. and SS energy: 16.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -1847.856090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.856090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.692872 (E_RNA) where: Base-Base interactions energy: -1359.059 where: short stacking energy: -524.295 Base-Backbone interact. energy: -1.412 local terms energy: -499.222055 where: bonds (distance) C4'-P energy: -96.759 bonds (distance) P-C4' energy: -100.716 flat angles C4'-P-C4' energy: -115.713 flat angles P-C4'-P energy: -62.666 tors. eta vs tors. theta energy: -123.369 Dist. restrs. and SS energy: 11.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -1804.555446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.555446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.825304 (E_RNA) where: Base-Base interactions energy: -1346.964 where: short stacking energy: -543.178 Base-Backbone interact. energy: 0.138 local terms energy: -472.999748 where: bonds (distance) C4'-P energy: -76.261 bonds (distance) P-C4' energy: -104.921 flat angles C4'-P-C4' energy: -99.328 flat angles P-C4'-P energy: -68.437 tors. eta vs tors. theta energy: -124.053 Dist. restrs. and SS energy: 15.270 (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: 4 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -1638.205255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.205255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.137431 (E_RNA) where: Base-Base interactions energy: -1198.719 where: short stacking energy: -509.537 Base-Backbone interact. energy: 2.573 local terms energy: -459.990975 where: bonds (distance) C4'-P energy: -98.097 bonds (distance) P-C4' energy: -84.802 flat angles C4'-P-C4' energy: -102.461 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -121.267 Dist. restrs. and SS energy: 17.932 (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: 307 Temperature: 1.221429 Total energy: -1539.120238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.120238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.011834 (E_RNA) where: Base-Base interactions energy: -1112.479 where: short stacking energy: -494.847 Base-Backbone interact. energy: 4.030 local terms energy: -452.563745 where: bonds (distance) C4'-P energy: -94.735 bonds (distance) P-C4' energy: -68.372 flat angles C4'-P-C4' energy: -103.880 flat angles P-C4'-P energy: -67.868 tors. eta vs tors. theta energy: -117.708 Dist. restrs. and SS energy: 21.892 (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: 3 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -1398.713099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.713099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.774806 (E_RNA) where: Base-Base interactions energy: -985.295 where: short stacking energy: -399.417 Base-Backbone interact. energy: -4.375 local terms energy: -437.104760 where: bonds (distance) C4'-P energy: -96.600 bonds (distance) P-C4' energy: -98.658 flat angles C4'-P-C4' energy: -102.989 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: 28.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1286.238553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.238553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.147387 (E_RNA) where: Base-Base interactions energy: -939.079 where: short stacking energy: -361.817 Base-Backbone interact. energy: -0.647 local terms energy: -367.421230 where: bonds (distance) C4'-P energy: -87.580 bonds (distance) P-C4' energy: -87.756 flat angles C4'-P-C4' energy: -74.351 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -64.128 Dist. restrs. and SS energy: 20.909 (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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1987.090705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.090705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.564974 (E_RNA) where: Base-Base interactions energy: -1416.200 where: short stacking energy: -584.895 Base-Backbone interact. energy: 0.688 local terms energy: -578.052210 where: bonds (distance) C4'-P energy: -110.063 bonds (distance) P-C4' energy: -111.111 flat angles C4'-P-C4' energy: -115.190 flat angles P-C4'-P energy: -90.079 tors. eta vs tors. theta energy: -151.609 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -1921.845486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.845486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.183877 (E_RNA) where: Base-Base interactions energy: -1362.714 where: short stacking energy: -583.753 Base-Backbone interact. energy: 0.354 local terms energy: -573.823805 where: bonds (distance) C4'-P energy: -97.183 bonds (distance) P-C4' energy: -118.689 flat angles C4'-P-C4' energy: -122.992 flat angles P-C4'-P energy: -77.501 tors. eta vs tors. theta energy: -157.459 Dist. restrs. and SS energy: 14.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -1854.191362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.191362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.104716 (E_RNA) where: Base-Base interactions energy: -1353.390 where: short stacking energy: -532.730 Base-Backbone interact. energy: 4.506 local terms energy: -512.220935 where: bonds (distance) C4'-P energy: -101.338 bonds (distance) P-C4' energy: -80.637 flat angles C4'-P-C4' energy: -129.782 flat angles P-C4'-P energy: -71.896 tors. eta vs tors. theta energy: -128.568 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -1798.580755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.580755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.716048 (E_RNA) where: Base-Base interactions energy: -1310.416 where: short stacking energy: -519.817 Base-Backbone interact. energy: 0.263 local terms energy: -506.563067 where: bonds (distance) C4'-P energy: -93.021 bonds (distance) P-C4' energy: -103.520 flat angles C4'-P-C4' energy: -108.069 flat angles P-C4'-P energy: -71.381 tors. eta vs tors. theta energy: -130.571 Dist. restrs. and SS energy: 18.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -1671.977671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.977671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.721474 (E_RNA) where: Base-Base interactions energy: -1193.669 where: short stacking energy: -508.437 Base-Backbone interact. energy: -2.467 local terms energy: -488.585574 where: bonds (distance) C4'-P energy: -91.929 bonds (distance) P-C4' energy: -88.271 flat angles C4'-P-C4' energy: -101.996 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -135.000 Dist. restrs. and SS energy: 12.744 (S_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: 308 Temperature: 1.221429 Total energy: -1519.952821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.952821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.721936 (E_RNA) where: Base-Base interactions energy: -1097.493 where: short stacking energy: -474.926 Base-Backbone interact. energy: -2.511 local terms energy: -441.718749 where: bonds (distance) C4'-P energy: -95.496 bonds (distance) P-C4' energy: -97.574 flat angles C4'-P-C4' energy: -88.863 flat angles P-C4'-P energy: -64.015 tors. eta vs tors. theta energy: -95.771 Dist. restrs. and SS energy: 21.769 (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: 3 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -1372.504752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.504752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.236146 (E_RNA) where: Base-Base interactions energy: -1002.348 where: short stacking energy: -427.693 Base-Backbone interact. energy: -0.886 local terms energy: -395.002050 where: bonds (distance) C4'-P energy: -88.219 bonds (distance) P-C4' energy: -79.332 flat angles C4'-P-C4' energy: -92.048 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -85.014 Dist. restrs. and SS energy: 25.731 (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: 308 Temperature: 1.350000 Total energy: -1255.157065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.157065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.142867 (E_RNA) where: Base-Base interactions energy: -905.500 where: short stacking energy: -370.643 Base-Backbone interact. energy: 4.347 local terms energy: -374.990524 where: bonds (distance) C4'-P energy: -76.416 bonds (distance) P-C4' energy: -76.404 flat angles C4'-P-C4' energy: -97.560 flat angles P-C4'-P energy: -54.370 tors. eta vs tors. theta energy: -70.240 Dist. restrs. and SS energy: 20.986 (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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1999.909039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.909039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.669114 (E_RNA) where: Base-Base interactions energy: -1447.527 where: short stacking energy: -625.630 Base-Backbone interact. energy: -1.672 local terms energy: -559.470165 where: bonds (distance) C4'-P energy: -109.241 bonds (distance) P-C4' energy: -105.600 flat angles C4'-P-C4' energy: -122.063 flat angles P-C4'-P energy: -73.821 tors. eta vs tors. theta energy: -148.745 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -1917.391015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.391015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.456851 (E_RNA) where: Base-Base interactions energy: -1355.321 where: short stacking energy: -575.975 Base-Backbone interact. energy: -1.568 local terms energy: -575.568146 where: bonds (distance) C4'-P energy: -101.739 bonds (distance) P-C4' energy: -117.139 flat angles C4'-P-C4' energy: -127.252 flat angles P-C4'-P energy: -74.715 tors. eta vs tors. theta energy: -154.724 Dist. restrs. and SS energy: 15.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -1892.726142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.726142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.595516 (E_RNA) where: Base-Base interactions energy: -1368.931 where: short stacking energy: -541.586 Base-Backbone interact. energy: 1.641 local terms energy: -531.305811 where: bonds (distance) C4'-P energy: -117.135 bonds (distance) P-C4' energy: -104.329 flat angles C4'-P-C4' energy: -113.372 flat angles P-C4'-P energy: -71.063 tors. eta vs tors. theta energy: -125.407 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -1782.176893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.176893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.198067 (E_RNA) where: Base-Base interactions energy: -1318.803 where: short stacking energy: -546.171 Base-Backbone interact. energy: -2.869 local terms energy: -476.525853 where: bonds (distance) C4'-P energy: -94.014 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -108.774 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -128.762 Dist. restrs. and SS energy: 16.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -1640.988766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.988766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.083995 (E_RNA) where: Base-Base interactions energy: -1179.959 where: short stacking energy: -474.393 Base-Backbone interact. energy: 0.511 local terms energy: -472.635984 where: bonds (distance) C4'-P energy: -106.864 bonds (distance) P-C4' energy: -98.755 flat angles C4'-P-C4' energy: -88.282 flat angles P-C4'-P energy: -62.357 tors. eta vs tors. theta energy: -116.377 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -1493.661128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.661128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.052292 (E_RNA) where: Base-Base interactions energy: -1083.618 where: short stacking energy: -459.704 Base-Backbone interact. energy: 3.699 local terms energy: -441.133403 where: bonds (distance) C4'-P energy: -85.417 bonds (distance) P-C4' energy: -87.418 flat angles C4'-P-C4' energy: -114.204 flat angles P-C4'-P energy: -52.061 tors. eta vs tors. theta energy: -102.033 Dist. restrs. and SS energy: 27.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -1357.931147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.931147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.089176 (E_RNA) where: Base-Base interactions energy: -978.141 where: short stacking energy: -398.100 Base-Backbone interact. energy: 1.896 local terms energy: -399.844041 where: bonds (distance) C4'-P energy: -89.092 bonds (distance) P-C4' energy: -90.390 flat angles C4'-P-C4' energy: -86.800 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -81.098 Dist. restrs. and SS energy: 18.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1263.168982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.168982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.748637 (E_RNA) where: Base-Base interactions energy: -916.847 where: short stacking energy: -367.306 Base-Backbone interact. energy: 1.957 local terms energy: -366.858403 where: bonds (distance) C4'-P energy: -77.665 bonds (distance) P-C4' energy: -88.798 flat angles C4'-P-C4' energy: -70.093 flat angles P-C4'-P energy: -55.787 tors. eta vs tors. theta energy: -74.515 Dist. restrs. and SS energy: 18.580 (S_DIST_RNA) chem. 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: -2022.776826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.776826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.264916 (E_RNA) where: Base-Base interactions energy: -1454.306 where: short stacking energy: -612.202 Base-Backbone interact. energy: -2.110 local terms energy: -573.848918 where: bonds (distance) C4'-P energy: -106.402 bonds (distance) P-C4' energy: -101.307 flat angles C4'-P-C4' energy: -121.411 flat angles P-C4'-P energy: -89.106 tors. eta vs tors. theta energy: -155.624 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -1952.196122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.196122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.013554 (E_RNA) where: Base-Base interactions energy: -1399.807 where: short stacking energy: -584.441 Base-Backbone interact. energy: -1.232 local terms energy: -562.974795 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -107.551 flat angles C4'-P-C4' energy: -122.848 flat angles P-C4'-P energy: -70.752 tors. eta vs tors. theta energy: -157.111 Dist. restrs. and SS energy: 11.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -1851.154562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.154562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.379638 (E_RNA) where: Base-Base interactions energy: -1362.736 where: short stacking energy: -544.722 Base-Backbone interact. energy: -1.915 local terms energy: -492.728158 where: bonds (distance) C4'-P energy: -85.909 bonds (distance) P-C4' energy: -107.518 flat angles C4'-P-C4' energy: -109.424 flat angles P-C4'-P energy: -63.064 tors. eta vs tors. theta energy: -126.813 Dist. restrs. and SS energy: 6.225 (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: 5 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -1814.357988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.357988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.781822 (E_RNA) where: Base-Base interactions energy: -1312.602 where: short stacking energy: -531.653 Base-Backbone interact. energy: -1.714 local terms energy: -511.466029 where: bonds (distance) C4'-P energy: -87.089 bonds (distance) P-C4' energy: -120.553 flat angles C4'-P-C4' energy: -109.134 flat angles P-C4'-P energy: -68.475 tors. eta vs tors. theta energy: -126.215 Dist. restrs. and SS energy: 11.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -1612.980874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.980874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.247564 (E_RNA) where: Base-Base interactions energy: -1175.218 where: short stacking energy: -489.697 Base-Backbone interact. energy: -1.570 local terms energy: -453.459958 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -98.869 flat angles C4'-P-C4' energy: -107.706 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -112.927 Dist. restrs. and SS energy: 17.267 (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: 1 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -1526.203145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.203145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.833504 (E_RNA) where: Base-Base interactions energy: -1109.687 where: short stacking energy: -459.531 Base-Backbone interact. energy: -1.789 local terms energy: -446.357507 where: bonds (distance) C4'-P energy: -93.465 bonds (distance) P-C4' energy: -95.171 flat angles C4'-P-C4' energy: -99.030 flat angles P-C4'-P energy: -62.259 tors. eta vs tors. theta energy: -96.433 Dist. restrs. and SS energy: 31.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -1382.974179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.974179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.320161 (E_RNA) where: Base-Base interactions energy: -1004.087 where: short stacking energy: -392.294 Base-Backbone interact. energy: 1.236 local terms energy: -403.469514 where: bonds (distance) C4'-P energy: -88.731 bonds (distance) P-C4' energy: -85.777 flat angles C4'-P-C4' energy: -84.079 flat angles P-C4'-P energy: -62.356 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: 23.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1305.762538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.762538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.609710 (E_RNA) where: Base-Base interactions energy: -923.252 where: short stacking energy: -366.773 Base-Backbone interact. energy: 3.877 local terms energy: -405.234625 where: bonds (distance) C4'-P energy: -76.870 bonds (distance) P-C4' energy: -106.041 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -53.248 tors. eta vs tors. theta energy: -90.090 Dist. restrs. and SS energy: 18.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2008.629440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.629440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.071050 (E_RNA) where: Base-Base interactions energy: -1442.913 where: short stacking energy: -633.102 Base-Backbone interact. energy: -3.155 local terms energy: -570.002625 where: bonds (distance) C4'-P energy: -107.878 bonds (distance) P-C4' energy: -112.189 flat angles C4'-P-C4' energy: -115.209 flat angles P-C4'-P energy: -73.923 tors. eta vs tors. theta energy: -160.803 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -1947.830956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.830956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.430807 (E_RNA) where: Base-Base interactions energy: -1371.613 where: short stacking energy: -582.012 Base-Backbone interact. energy: -2.245 local terms energy: -588.573465 where: bonds (distance) C4'-P energy: -112.923 bonds (distance) P-C4' energy: -121.573 flat angles C4'-P-C4' energy: -120.139 flat angles P-C4'-P energy: -74.398 tors. eta vs tors. theta energy: -159.541 Dist. restrs. and SS energy: 14.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -1860.283755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.283755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.308764 (E_RNA) where: Base-Base interactions energy: -1352.111 where: short stacking energy: -550.867 Base-Backbone interact. energy: 0.939 local terms energy: -520.136890 where: bonds (distance) C4'-P energy: -84.616 bonds (distance) P-C4' energy: -109.141 flat angles C4'-P-C4' energy: -121.293 flat angles P-C4'-P energy: -73.092 tors. eta vs tors. theta energy: -131.994 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -1809.902907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.902907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.197012 (E_RNA) where: Base-Base interactions energy: -1319.565 where: short stacking energy: -532.056 Base-Backbone interact. energy: -3.525 local terms energy: -500.107432 where: bonds (distance) C4'-P energy: -106.236 bonds (distance) P-C4' energy: -96.462 flat angles C4'-P-C4' energy: -107.939 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -123.358 Dist. restrs. and SS energy: 13.294 (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: 4 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -1624.272692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.272692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.628725 (E_RNA) where: Base-Base interactions energy: -1165.562 where: short stacking energy: -487.540 Base-Backbone interact. energy: -0.474 local terms energy: -474.592732 where: bonds (distance) C4'-P energy: -89.289 bonds (distance) P-C4' energy: -98.408 flat angles C4'-P-C4' energy: -98.862 flat angles P-C4'-P energy: -71.378 tors. eta vs tors. theta energy: -116.655 Dist. restrs. and SS energy: 16.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -1531.811181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.811181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.560125 (E_RNA) where: Base-Base interactions energy: -1115.563 where: short stacking energy: -475.728 Base-Backbone interact. energy: 1.078 local terms energy: -441.075624 where: bonds (distance) C4'-P energy: -80.538 bonds (distance) P-C4' energy: -82.933 flat angles C4'-P-C4' energy: -103.444 flat angles P-C4'-P energy: -64.686 tors. eta vs tors. theta energy: -109.475 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -1415.772881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.772881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.919530 (E_RNA) where: Base-Base interactions energy: -1025.556 where: short stacking energy: -409.763 Base-Backbone interact. energy: 3.314 local terms energy: -419.678077 where: bonds (distance) C4'-P energy: -93.509 bonds (distance) P-C4' energy: -87.345 flat angles C4'-P-C4' energy: -95.227 flat angles P-C4'-P energy: -53.734 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: 26.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1292.095254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.095254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.347329 (E_RNA) where: Base-Base interactions energy: -919.930 where: short stacking energy: -399.139 Base-Backbone interact. energy: -1.979 local terms energy: -386.438129 where: bonds (distance) C4'-P energy: -104.964 bonds (distance) P-C4' energy: -88.371 flat angles C4'-P-C4' energy: -75.374 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -71.190 Dist. restrs. and SS energy: 16.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2013.072310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.072310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.324699 (E_RNA) where: Base-Base interactions energy: -1442.019 where: short stacking energy: -620.386 Base-Backbone interact. energy: -2.369 local terms energy: -575.936003 where: bonds (distance) C4'-P energy: -106.620 bonds (distance) P-C4' energy: -109.745 flat angles C4'-P-C4' energy: -124.620 flat angles P-C4'-P energy: -82.551 tors. eta vs tors. theta energy: -152.400 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -1947.060431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.060431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.848648 (E_RNA) where: Base-Base interactions energy: -1376.787 where: short stacking energy: -578.566 Base-Backbone interact. energy: -2.303 local terms energy: -581.758678 where: bonds (distance) C4'-P energy: -107.259 bonds (distance) P-C4' energy: -117.058 flat angles C4'-P-C4' energy: -125.004 flat angles P-C4'-P energy: -74.853 tors. eta vs tors. theta energy: -157.584 Dist. restrs. and SS energy: 13.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -1872.712718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.712718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.121733 (E_RNA) where: Base-Base interactions energy: -1369.968 where: short stacking energy: -552.716 Base-Backbone interact. energy: 1.683 local terms energy: -515.836213 where: bonds (distance) C4'-P energy: -94.735 bonds (distance) P-C4' energy: -100.636 flat angles C4'-P-C4' energy: -120.676 flat angles P-C4'-P energy: -69.408 tors. eta vs tors. theta energy: -130.381 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -1852.053584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.053584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.871785 (E_RNA) where: Base-Base interactions energy: -1354.968 where: short stacking energy: -556.512 Base-Backbone interact. energy: 4.730 local terms energy: -517.633656 where: bonds (distance) C4'-P energy: -95.412 bonds (distance) P-C4' energy: -101.094 flat angles C4'-P-C4' energy: -108.205 flat angles P-C4'-P energy: -71.869 tors. eta vs tors. theta energy: -141.053 Dist. restrs. and SS energy: 15.818 (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: 4 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -1706.647879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.647879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.932365 (E_RNA) where: Base-Base interactions energy: -1235.210 where: short stacking energy: -530.010 Base-Backbone interact. energy: -1.367 local terms energy: -482.355270 where: bonds (distance) C4'-P energy: -101.343 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -107.975 flat angles P-C4'-P energy: -68.050 tors. eta vs tors. theta energy: -122.019 Dist. restrs. and SS energy: 12.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -1570.320345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.320345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.833403 (E_RNA) where: Base-Base interactions energy: -1128.687 where: short stacking energy: -489.302 Base-Backbone interact. energy: -2.231 local terms energy: -458.915335 where: bonds (distance) C4'-P energy: -96.128 bonds (distance) P-C4' energy: -83.679 flat angles C4'-P-C4' energy: -99.226 flat angles P-C4'-P energy: -61.176 tors. eta vs tors. theta energy: -118.707 Dist. restrs. and SS energy: 19.513 (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: 3 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -1376.419029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.419029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.837821 (E_RNA) where: Base-Base interactions energy: -980.881 where: short stacking energy: -386.909 Base-Backbone interact. energy: -1.965 local terms energy: -409.990944 where: bonds (distance) C4'-P energy: -77.451 bonds (distance) P-C4' energy: -95.907 flat angles C4'-P-C4' energy: -104.362 flat angles P-C4'-P energy: -53.244 tors. eta vs tors. theta energy: -79.028 Dist. restrs. and SS energy: 16.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1225.370138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.370138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.713514 (E_RNA) where: Base-Base interactions energy: -915.894 where: short stacking energy: -386.331 Base-Backbone interact. energy: 1.887 local terms energy: -327.706530 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -79.995 flat angles C4'-P-C4' energy: -83.806 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 16.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2003.724773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.724773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.410445 (E_RNA) where: Base-Base interactions energy: -1438.124 where: short stacking energy: -622.523 Base-Backbone interact. energy: -1.951 local terms energy: -571.336330 where: bonds (distance) C4'-P energy: -111.015 bonds (distance) P-C4' energy: -113.328 flat angles C4'-P-C4' energy: -121.455 flat angles P-C4'-P energy: -71.022 tors. eta vs tors. theta energy: -154.517 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -1952.255301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.255301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.574845 (E_RNA) where: Base-Base interactions energy: -1385.991 where: short stacking energy: -572.855 Base-Backbone interact. energy: -3.326 local terms energy: -578.258176 where: bonds (distance) C4'-P energy: -107.103 bonds (distance) P-C4' energy: -115.932 flat angles C4'-P-C4' energy: -121.916 flat angles P-C4'-P energy: -81.402 tors. eta vs tors. theta energy: -151.904 Dist. restrs. and SS energy: 15.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -1848.947019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.947019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.605230 (E_RNA) where: Base-Base interactions energy: -1347.937 where: short stacking energy: -549.304 Base-Backbone interact. energy: 3.631 local terms energy: -517.299108 where: bonds (distance) C4'-P energy: -95.573 bonds (distance) P-C4' energy: -104.877 flat angles C4'-P-C4' energy: -112.599 flat angles P-C4'-P energy: -74.726 tors. eta vs tors. theta energy: -129.524 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -1859.426106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.426106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.104432 (E_RNA) where: Base-Base interactions energy: -1370.417 where: short stacking energy: -570.294 Base-Backbone interact. energy: -2.718 local terms energy: -497.969168 where: bonds (distance) C4'-P energy: -82.146 bonds (distance) P-C4' energy: -100.917 flat angles C4'-P-C4' energy: -113.805 flat angles P-C4'-P energy: -66.384 tors. eta vs tors. theta energy: -134.717 Dist. restrs. and SS energy: 11.678 (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: 4 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -1649.481488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.481488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.187931 (E_RNA) where: Base-Base interactions energy: -1203.359 where: short stacking energy: -524.931 Base-Backbone interact. energy: -3.487 local terms energy: -453.341194 where: bonds (distance) C4'-P energy: -89.862 bonds (distance) P-C4' energy: -76.585 flat angles C4'-P-C4' energy: -107.809 flat angles P-C4'-P energy: -61.786 tors. eta vs tors. theta energy: -117.299 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -1578.601051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.601051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.804343 (E_RNA) where: Base-Base interactions energy: -1128.496 where: short stacking energy: -478.603 Base-Backbone interact. energy: -5.885 local terms energy: -467.423049 where: bonds (distance) C4'-P energy: -98.529 bonds (distance) P-C4' energy: -100.086 flat angles C4'-P-C4' energy: -102.427 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -118.652 Dist. restrs. and SS energy: 23.203 (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: 3 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -1390.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.533820 (E_RNA) where: Base-Base interactions energy: -1024.415 where: short stacking energy: -418.343 Base-Backbone interact. energy: 7.928 local terms energy: -388.046514 where: bonds (distance) C4'-P energy: -82.973 bonds (distance) P-C4' energy: -95.023 flat angles C4'-P-C4' energy: -95.060 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: 14.150 (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: 313 Temperature: 1.350000 Total energy: -1235.739487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.739487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.875525 (E_RNA) where: Base-Base interactions energy: -871.612 where: short stacking energy: -371.677 Base-Backbone interact. energy: -3.577 local terms energy: -382.685844 where: bonds (distance) C4'-P energy: -82.627 bonds (distance) P-C4' energy: -90.285 flat angles C4'-P-C4' energy: -82.933 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -74.750 Dist. restrs. and SS energy: 22.136 (S_DIST_RNA) chem. 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: -2020.525915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.525915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.573927 (E_RNA) where: Base-Base interactions energy: -1442.078 where: short stacking energy: -612.413 Base-Backbone interact. energy: -1.972 local terms energy: -583.524120 where: bonds (distance) C4'-P energy: -112.453 bonds (distance) P-C4' energy: -116.727 flat angles C4'-P-C4' energy: -114.442 flat angles P-C4'-P energy: -79.331 tors. eta vs tors. theta energy: -160.572 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -1961.115905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.115905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.444016 (E_RNA) where: Base-Base interactions energy: -1415.142 where: short stacking energy: -590.389 Base-Backbone interact. energy: -2.327 local terms energy: -555.974689 where: bonds (distance) C4'-P energy: -91.858 bonds (distance) P-C4' energy: -110.539 flat angles C4'-P-C4' energy: -117.832 flat angles P-C4'-P energy: -79.428 tors. eta vs tors. theta energy: -156.318 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -1865.915692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.915692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.793756 (E_RNA) where: Base-Base interactions energy: -1348.626 where: short stacking energy: -526.484 Base-Backbone interact. energy: -0.823 local terms energy: -525.344966 where: bonds (distance) C4'-P energy: -94.396 bonds (distance) P-C4' energy: -110.256 flat angles C4'-P-C4' energy: -106.096 flat angles P-C4'-P energy: -87.883 tors. eta vs tors. theta energy: -126.714 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -1808.665246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.665246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.725949 (E_RNA) where: Base-Base interactions energy: -1297.979 where: short stacking energy: -547.661 Base-Backbone interact. energy: -2.771 local terms energy: -520.975573 where: bonds (distance) C4'-P energy: -96.780 bonds (distance) P-C4' energy: -101.698 flat angles C4'-P-C4' energy: -106.404 flat angles P-C4'-P energy: -68.769 tors. eta vs tors. theta energy: -147.324 Dist. restrs. and SS energy: 13.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -1576.919883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.919883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.268027 (E_RNA) where: Base-Base interactions energy: -1151.327 where: short stacking energy: -507.829 Base-Backbone interact. energy: 1.004 local terms energy: -455.945063 where: bonds (distance) C4'-P energy: -71.371 bonds (distance) P-C4' energy: -97.714 flat angles C4'-P-C4' energy: -107.251 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -125.314 Dist. restrs. and SS energy: 29.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -1622.149590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.149590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.360979 (E_RNA) where: Base-Base interactions energy: -1176.909 where: short stacking energy: -499.171 Base-Backbone interact. energy: -1.825 local terms energy: -461.626235 where: bonds (distance) C4'-P energy: -91.992 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -112.749 flat angles P-C4'-P energy: -58.902 tors. eta vs tors. theta energy: -114.804 Dist. restrs. and SS energy: 18.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -1344.911618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.911618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.908417 (E_RNA) where: Base-Base interactions energy: -971.887 where: short stacking energy: -388.471 Base-Backbone interact. energy: 4.044 local terms energy: -392.065739 where: bonds (distance) C4'-P energy: -79.922 bonds (distance) P-C4' energy: -93.241 flat angles C4'-P-C4' energy: -92.099 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -80.612 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1217.712691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.712691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.963735 (E_RNA) where: Base-Base interactions energy: -863.228 where: short stacking energy: -370.240 Base-Backbone interact. energy: -0.064 local terms energy: -380.671134 where: bonds (distance) C4'-P energy: -92.104 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -90.289 flat angles P-C4'-P energy: -68.895 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 26.251 (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: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2017.986141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.986141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.762865 (E_RNA) where: Base-Base interactions energy: -1443.266 where: short stacking energy: -619.396 Base-Backbone interact. energy: -2.313 local terms energy: -580.183186 where: bonds (distance) C4'-P energy: -116.257 bonds (distance) P-C4' energy: -111.542 flat angles C4'-P-C4' energy: -110.754 flat angles P-C4'-P energy: -84.720 tors. eta vs tors. theta energy: -156.911 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -1960.207811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.207811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.861202 (E_RNA) where: Base-Base interactions energy: -1416.085 where: short stacking energy: -597.761 Base-Backbone interact. energy: -2.706 local terms energy: -556.070265 where: bonds (distance) C4'-P energy: -108.178 bonds (distance) P-C4' energy: -105.672 flat angles C4'-P-C4' energy: -112.898 flat angles P-C4'-P energy: -79.491 tors. eta vs tors. theta energy: -149.831 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -1871.583737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.583737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.998710 (E_RNA) where: Base-Base interactions energy: -1344.106 where: short stacking energy: -548.627 Base-Backbone interact. energy: 1.589 local terms energy: -535.481310 where: bonds (distance) C4'-P energy: -101.607 bonds (distance) P-C4' energy: -108.785 flat angles C4'-P-C4' energy: -119.921 flat angles P-C4'-P energy: -70.272 tors. eta vs tors. theta energy: -134.896 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -1843.161103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.161103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.490965 (E_RNA) where: Base-Base interactions energy: -1336.181 where: short stacking energy: -565.724 Base-Backbone interact. energy: -2.437 local terms energy: -514.872654 where: bonds (distance) C4'-P energy: -86.994 bonds (distance) P-C4' energy: -100.553 flat angles C4'-P-C4' energy: -108.517 flat angles P-C4'-P energy: -70.920 tors. eta vs tors. theta energy: -147.889 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: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -1598.188093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.188093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.960801 (E_RNA) where: Base-Base interactions energy: -1155.308 where: short stacking energy: -504.069 Base-Backbone interact. energy: 0.318 local terms energy: -470.970994 where: bonds (distance) C4'-P energy: -83.094 bonds (distance) P-C4' energy: -95.157 flat angles C4'-P-C4' energy: -106.503 flat angles P-C4'-P energy: -63.984 tors. eta vs tors. theta energy: -122.232 Dist. restrs. and SS energy: 27.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -1583.265002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.265002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.258989 (E_RNA) where: Base-Base interactions energy: -1144.806 where: short stacking energy: -480.805 Base-Backbone interact. energy: -0.152 local terms energy: -455.300836 where: bonds (distance) C4'-P energy: -79.621 bonds (distance) P-C4' energy: -95.799 flat angles C4'-P-C4' energy: -109.711 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -119.298 Dist. restrs. and SS energy: 16.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -1324.357394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.357394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.280733 (E_RNA) where: Base-Base interactions energy: -957.127 where: short stacking energy: -408.540 Base-Backbone interact. energy: 2.420 local terms energy: -385.574097 where: bonds (distance) C4'-P energy: -83.180 bonds (distance) P-C4' energy: -90.288 flat angles C4'-P-C4' energy: -95.168 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -72.956 Dist. restrs. and SS energy: 15.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1276.661283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.661283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.663948 (E_RNA) where: Base-Base interactions energy: -895.194 where: short stacking energy: -373.063 Base-Backbone interact. energy: -3.023 local terms energy: -397.446988 where: bonds (distance) C4'-P energy: -94.181 bonds (distance) P-C4' energy: -94.642 flat angles C4'-P-C4' energy: -96.852 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -73.320 Dist. restrs. and SS energy: 19.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2018.372545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.372545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.896625 (E_RNA) where: Base-Base interactions energy: -1452.575 where: short stacking energy: -615.669 Base-Backbone interact. energy: -0.351 local terms energy: -570.970707 where: bonds (distance) C4'-P energy: -106.688 bonds (distance) P-C4' energy: -111.931 flat angles C4'-P-C4' energy: -118.514 flat angles P-C4'-P energy: -77.983 tors. eta vs tors. theta energy: -155.854 Dist. restrs. and SS energy: 5.524 (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: 8 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -1963.773087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.773087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.416586 (E_RNA) where: Base-Base interactions energy: -1399.868 where: short stacking energy: -607.276 Base-Backbone interact. energy: -2.683 local terms energy: -571.865011 where: bonds (distance) C4'-P energy: -103.355 bonds (distance) P-C4' energy: -114.549 flat angles C4'-P-C4' energy: -119.472 flat angles P-C4'-P energy: -77.198 tors. eta vs tors. theta energy: -157.291 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -1875.621965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.621965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.069763 (E_RNA) where: Base-Base interactions energy: -1360.657 where: short stacking energy: -571.027 Base-Backbone interact. energy: 0.099 local terms energy: -524.511890 where: bonds (distance) C4'-P energy: -92.023 bonds (distance) P-C4' energy: -104.452 flat angles C4'-P-C4' energy: -106.967 flat angles P-C4'-P energy: -83.769 tors. eta vs tors. theta energy: -137.301 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -1815.168112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.168112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.622850 (E_RNA) where: Base-Base interactions energy: -1307.317 where: short stacking energy: -517.689 Base-Backbone interact. energy: -0.915 local terms energy: -513.391025 where: bonds (distance) C4'-P energy: -103.315 bonds (distance) P-C4' energy: -98.341 flat angles C4'-P-C4' energy: -103.097 flat angles P-C4'-P energy: -78.023 tors. eta vs tors. theta energy: -130.614 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -1621.393222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.393222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.296049 (E_RNA) where: Base-Base interactions energy: -1155.404 where: short stacking energy: -484.558 Base-Backbone interact. energy: -1.993 local terms energy: -488.899203 where: bonds (distance) C4'-P energy: -106.936 bonds (distance) P-C4' energy: -87.478 flat angles C4'-P-C4' energy: -108.616 flat angles P-C4'-P energy: -68.739 tors. eta vs tors. theta energy: -117.130 Dist. restrs. and SS energy: 24.903 (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: 4 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -1588.214491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.214491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.537650 (E_RNA) where: Base-Base interactions energy: -1133.404 where: short stacking energy: -459.149 Base-Backbone interact. energy: 3.316 local terms energy: -473.449467 where: bonds (distance) C4'-P energy: -100.673 bonds (distance) P-C4' energy: -89.608 flat angles C4'-P-C4' energy: -111.997 flat angles P-C4'-P energy: -70.140 tors. eta vs tors. theta energy: -101.031 Dist. restrs. and SS energy: 15.323 (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: 3 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -1333.368851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.368851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.672419 (E_RNA) where: Base-Base interactions energy: -931.957 where: short stacking energy: -415.312 Base-Backbone interact. energy: 2.684 local terms energy: -428.399384 where: bonds (distance) C4'-P energy: -100.335 bonds (distance) P-C4' energy: -85.461 flat angles C4'-P-C4' energy: -109.013 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -85.779 Dist. restrs. and SS energy: 24.304 (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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1236.066805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.066805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.320782 (E_RNA) where: Base-Base interactions energy: -901.866 where: short stacking energy: -365.476 Base-Backbone interact. energy: 5.810 local terms energy: -365.264764 where: bonds (distance) C4'-P energy: -62.603 bonds (distance) P-C4' energy: -93.897 flat angles C4'-P-C4' energy: -96.364 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -73.166 Dist. restrs. and SS energy: 25.254 (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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2004.225402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.225402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.842230 (E_RNA) where: Base-Base interactions energy: -1433.389 where: short stacking energy: -597.640 Base-Backbone interact. energy: -1.442 local terms energy: -574.010726 where: bonds (distance) C4'-P energy: -108.784 bonds (distance) P-C4' energy: -110.965 flat angles C4'-P-C4' energy: -117.156 flat angles P-C4'-P energy: -86.573 tors. eta vs tors. theta energy: -150.533 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -1919.586436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.586436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.106612 (E_RNA) where: Base-Base interactions energy: -1387.672 where: short stacking energy: -573.924 Base-Backbone interact. energy: -1.679 local terms energy: -538.756080 where: bonds (distance) C4'-P energy: -96.551 bonds (distance) P-C4' energy: -114.908 flat angles C4'-P-C4' energy: -118.559 flat angles P-C4'-P energy: -71.680 tors. eta vs tors. theta energy: -137.059 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -1916.906220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.906220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.302107 (E_RNA) where: Base-Base interactions energy: -1371.785 where: short stacking energy: -595.879 Base-Backbone interact. energy: -1.558 local terms energy: -554.959161 where: bonds (distance) C4'-P energy: -93.298 bonds (distance) P-C4' energy: -103.736 flat angles C4'-P-C4' energy: -121.726 flat angles P-C4'-P energy: -74.326 tors. eta vs tors. theta energy: -161.873 Dist. restrs. and SS energy: 11.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -1825.235217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.235217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.261108 (E_RNA) where: Base-Base interactions energy: -1327.864 where: short stacking energy: -534.039 Base-Backbone interact. energy: -0.951 local terms energy: -503.446154 where: bonds (distance) C4'-P energy: -92.347 bonds (distance) P-C4' energy: -103.111 flat angles C4'-P-C4' energy: -109.653 flat angles P-C4'-P energy: -71.099 tors. eta vs tors. theta energy: -127.235 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: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -1636.529967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.529967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.046367 (E_RNA) where: Base-Base interactions energy: -1176.085 where: short stacking energy: -522.606 Base-Backbone interact. energy: -0.509 local terms energy: -484.452309 where: bonds (distance) C4'-P energy: -92.230 bonds (distance) P-C4' energy: -94.388 flat angles C4'-P-C4' energy: -99.207 flat angles P-C4'-P energy: -72.150 tors. eta vs tors. theta energy: -126.477 Dist. restrs. and SS energy: 24.516 (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: 4 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -1561.964504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.964504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.913913 (E_RNA) where: Base-Base interactions energy: -1124.902 where: short stacking energy: -468.401 Base-Backbone interact. energy: -2.632 local terms energy: -448.379481 where: bonds (distance) C4'-P energy: -79.985 bonds (distance) P-C4' energy: -102.936 flat angles C4'-P-C4' energy: -100.769 flat angles P-C4'-P energy: -64.771 tors. eta vs tors. theta energy: -99.918 Dist. restrs. and SS energy: 13.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -1381.370721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.370721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.923913 (E_RNA) where: Base-Base interactions energy: -954.259 where: short stacking energy: -387.390 Base-Backbone interact. energy: 5.199 local terms energy: -449.864315 where: bonds (distance) C4'-P energy: -88.506 bonds (distance) P-C4' energy: -98.231 flat angles C4'-P-C4' energy: -107.895 flat angles P-C4'-P energy: -71.371 tors. eta vs tors. theta energy: -83.862 Dist. restrs. and SS energy: 17.553 (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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1241.733371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.733371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.761410 (E_RNA) where: Base-Base interactions energy: -921.127 where: short stacking energy: -364.599 Base-Backbone interact. energy: -0.888 local terms energy: -343.747017 where: bonds (distance) C4'-P energy: -75.154 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -57.474 tors. eta vs tors. theta energy: -74.949 Dist. restrs. and SS energy: 24.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2009.200938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.200938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.254183 (E_RNA) where: Base-Base interactions energy: -1434.836 where: short stacking energy: -601.705 Base-Backbone interact. energy: -0.321 local terms energy: -580.096833 where: bonds (distance) C4'-P energy: -100.307 bonds (distance) P-C4' energy: -109.506 flat angles C4'-P-C4' energy: -121.017 flat angles P-C4'-P energy: -97.829 tors. eta vs tors. theta energy: -151.437 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -1932.863592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.863592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.599531 (E_RNA) where: Base-Base interactions energy: -1382.889 where: short stacking energy: -581.008 Base-Backbone interact. energy: 2.277 local terms energy: -561.987161 where: bonds (distance) C4'-P energy: -108.660 bonds (distance) P-C4' energy: -110.243 flat angles C4'-P-C4' energy: -130.922 flat angles P-C4'-P energy: -78.784 tors. eta vs tors. theta energy: -133.378 Dist. restrs. and SS energy: 9.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -1903.812495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.812495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.262160 (E_RNA) where: Base-Base interactions energy: -1357.219 where: short stacking energy: -576.173 Base-Backbone interact. energy: -2.029 local terms energy: -565.013828 where: bonds (distance) C4'-P energy: -90.046 bonds (distance) P-C4' energy: -108.857 flat angles C4'-P-C4' energy: -115.865 flat angles P-C4'-P energy: -83.387 tors. eta vs tors. theta energy: -166.859 Dist. restrs. and SS energy: 20.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -1783.953232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.953232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.905608 (E_RNA) where: Base-Base interactions energy: -1302.287 where: short stacking energy: -514.081 Base-Backbone interact. energy: -2.271 local terms energy: -486.346913 where: bonds (distance) C4'-P energy: -80.877 bonds (distance) P-C4' energy: -99.719 flat angles C4'-P-C4' energy: -106.510 flat angles P-C4'-P energy: -75.137 tors. eta vs tors. theta energy: -124.105 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -1629.615684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.615684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.937931 (E_RNA) where: Base-Base interactions energy: -1160.560 where: short stacking energy: -501.594 Base-Backbone interact. energy: -2.273 local terms energy: -492.105804 where: bonds (distance) C4'-P energy: -86.118 bonds (distance) P-C4' energy: -100.310 flat angles C4'-P-C4' energy: -120.501 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -118.074 Dist. restrs. and SS energy: 25.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -1551.598669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.598669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.722573 (E_RNA) where: Base-Base interactions energy: -1104.420 where: short stacking energy: -467.364 Base-Backbone interact. energy: -2.570 local terms energy: -460.732321 where: bonds (distance) C4'-P energy: -100.656 bonds (distance) P-C4' energy: -106.784 flat angles C4'-P-C4' energy: -89.468 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -113.630 Dist. restrs. and SS energy: 16.124 (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: 3 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -1363.433625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.433625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.071365 (E_RNA) where: Base-Base interactions energy: -988.766 where: short stacking energy: -406.232 Base-Backbone interact. energy: 9.533 local terms energy: -413.837904 where: bonds (distance) C4'-P energy: -81.126 bonds (distance) P-C4' energy: -89.735 flat angles C4'-P-C4' energy: -98.951 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -83.540 Dist. restrs. and SS energy: 29.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1292.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.744115 (E_RNA) where: Base-Base interactions energy: -915.137 where: short stacking energy: -390.935 Base-Backbone interact. energy: -3.213 local terms energy: -391.394377 where: bonds (distance) C4'-P energy: -77.800 bonds (distance) P-C4' energy: -84.869 flat angles C4'-P-C4' energy: -89.710 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -81.825 Dist. restrs. and SS energy: 17.475 (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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2008.054802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.054802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.611108 (E_RNA) where: Base-Base interactions energy: -1431.731 where: short stacking energy: -600.486 Base-Backbone interact. energy: -1.637 local terms energy: -581.243223 where: bonds (distance) C4'-P energy: -98.585 bonds (distance) P-C4' energy: -116.671 flat angles C4'-P-C4' energy: -121.001 flat angles P-C4'-P energy: -87.356 tors. eta vs tors. theta energy: -157.630 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -1953.169510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.169510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.967875 (E_RNA) where: Base-Base interactions energy: -1391.907 where: short stacking energy: -607.299 Base-Backbone interact. energy: -2.726 local terms energy: -572.334619 where: bonds (distance) C4'-P energy: -98.651 bonds (distance) P-C4' energy: -104.676 flat angles C4'-P-C4' energy: -127.002 flat angles P-C4'-P energy: -78.936 tors. eta vs tors. theta energy: -163.069 Dist. restrs. and SS energy: 13.798 (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: 5 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -1915.503061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.503061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.050728 (E_RNA) where: Base-Base interactions energy: -1391.108 where: short stacking energy: -596.542 Base-Backbone interact. energy: -0.314 local terms energy: -537.628511 where: bonds (distance) C4'-P energy: -115.227 bonds (distance) P-C4' energy: -107.739 flat angles C4'-P-C4' energy: -110.873 flat angles P-C4'-P energy: -66.216 tors. eta vs tors. theta energy: -137.574 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -1801.472593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.472593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.383846 (E_RNA) where: Base-Base interactions energy: -1309.037 where: short stacking energy: -518.863 Base-Backbone interact. energy: 4.318 local terms energy: -505.664824 where: bonds (distance) C4'-P energy: -92.408 bonds (distance) P-C4' energy: -91.856 flat angles C4'-P-C4' energy: -116.141 flat angles P-C4'-P energy: -77.455 tors. eta vs tors. theta energy: -127.806 Dist. restrs. and SS energy: 8.911 (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: 1 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -1657.949629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.949629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.670053 (E_RNA) where: Base-Base interactions energy: -1161.316 where: short stacking energy: -505.759 Base-Backbone interact. energy: -2.921 local terms energy: -515.432886 where: bonds (distance) C4'-P energy: -88.664 bonds (distance) P-C4' energy: -99.228 flat angles C4'-P-C4' energy: -117.440 flat angles P-C4'-P energy: -73.725 tors. eta vs tors. theta energy: -136.376 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: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -1551.719701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.719701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.017524 (E_RNA) where: Base-Base interactions energy: -1116.571 where: short stacking energy: -458.079 Base-Backbone interact. energy: -2.699 local terms energy: -447.747490 where: bonds (distance) C4'-P energy: -82.413 bonds (distance) P-C4' energy: -94.049 flat angles C4'-P-C4' energy: -104.570 flat angles P-C4'-P energy: -61.773 tors. eta vs tors. theta energy: -104.942 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -1398.795883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.795883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.991866 (E_RNA) where: Base-Base interactions energy: -1005.256 where: short stacking energy: -408.957 Base-Backbone interact. energy: 3.937 local terms energy: -420.672975 where: bonds (distance) C4'-P energy: -92.157 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -110.467 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -82.480 Dist. restrs. and SS energy: 23.196 (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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1313.831332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.831332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.187050 (E_RNA) where: Base-Base interactions energy: -932.395 where: short stacking energy: -373.722 Base-Backbone interact. energy: -2.155 local terms energy: -397.637491 where: bonds (distance) C4'-P energy: -90.941 bonds (distance) P-C4' energy: -87.554 flat angles C4'-P-C4' energy: -85.304 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 18.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2008.465046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.465046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.188062 (E_RNA) where: Base-Base interactions energy: -1453.720 where: short stacking energy: -614.728 Base-Backbone interact. energy: -3.383 local terms energy: -558.084314 where: bonds (distance) C4'-P energy: -110.129 bonds (distance) P-C4' energy: -97.937 flat angles C4'-P-C4' energy: -123.052 flat angles P-C4'-P energy: -80.940 tors. eta vs tors. theta energy: -146.026 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -1947.101423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.101423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.624946 (E_RNA) where: Base-Base interactions energy: -1389.939 where: short stacking energy: -594.440 Base-Backbone interact. energy: -4.271 local terms energy: -564.414721 where: bonds (distance) C4'-P energy: -90.335 bonds (distance) P-C4' energy: -117.707 flat angles C4'-P-C4' energy: -113.986 flat angles P-C4'-P energy: -80.635 tors. eta vs tors. theta energy: -161.752 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -1876.577963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.577963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.549694 (E_RNA) where: Base-Base interactions energy: -1380.290 where: short stacking energy: -573.962 Base-Backbone interact. energy: -3.125 local terms energy: -508.134517 where: bonds (distance) C4'-P energy: -102.316 bonds (distance) P-C4' energy: -95.306 flat angles C4'-P-C4' energy: -110.426 flat angles P-C4'-P energy: -63.765 tors. eta vs tors. theta energy: -136.322 Dist. restrs. and SS energy: 14.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -1793.829275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.829275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.815249 (E_RNA) where: Base-Base interactions energy: -1310.286 where: short stacking energy: -528.603 Base-Backbone interact. energy: -2.010 local terms energy: -489.518581 where: bonds (distance) C4'-P energy: -89.526 bonds (distance) P-C4' energy: -88.111 flat angles C4'-P-C4' energy: -111.980 flat angles P-C4'-P energy: -65.663 tors. eta vs tors. theta energy: -134.239 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: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -1635.757059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.757059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.013298 (E_RNA) where: Base-Base interactions energy: -1163.573 where: short stacking energy: -507.775 Base-Backbone interact. energy: 0.801 local terms energy: -503.240814 where: bonds (distance) C4'-P energy: -93.500 bonds (distance) P-C4' energy: -90.447 flat angles C4'-P-C4' energy: -117.203 flat angles P-C4'-P energy: -68.985 tors. eta vs tors. theta energy: -133.107 Dist. restrs. and SS energy: 30.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -1549.551260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.551260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.788772 (E_RNA) where: Base-Base interactions energy: -1096.567 where: short stacking energy: -439.348 Base-Backbone interact. energy: -4.117 local terms energy: -469.104461 where: bonds (distance) C4'-P energy: -77.040 bonds (distance) P-C4' energy: -98.557 flat angles C4'-P-C4' energy: -107.042 flat angles P-C4'-P energy: -69.466 tors. eta vs tors. theta energy: -116.999 Dist. restrs. and SS energy: 20.238 (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: 2 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -1370.390054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.390054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.435454 (E_RNA) where: Base-Base interactions energy: -987.866 where: short stacking energy: -433.209 Base-Backbone interact. energy: 1.054 local terms energy: -399.623418 where: bonds (distance) C4'-P energy: -74.960 bonds (distance) P-C4' energy: -94.985 flat angles C4'-P-C4' energy: -84.878 flat angles P-C4'-P energy: -67.070 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: 16.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1337.968833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.968833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.373828 (E_RNA) where: Base-Base interactions energy: -985.132 where: short stacking energy: -423.989 Base-Backbone interact. energy: 1.571 local terms energy: -375.812847 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -82.382 flat angles C4'-P-C4' energy: -85.700 flat angles P-C4'-P energy: -61.310 tors. eta vs tors. theta energy: -93.851 Dist. restrs. and SS energy: 21.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1989.494949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.494949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.660059 (E_RNA) where: Base-Base interactions energy: -1440.436 where: short stacking energy: -608.141 Base-Backbone interact. energy: 0.176 local terms energy: -554.399373 where: bonds (distance) C4'-P energy: -94.227 bonds (distance) P-C4' energy: -112.994 flat angles C4'-P-C4' energy: -118.385 flat angles P-C4'-P energy: -72.113 tors. eta vs tors. theta energy: -156.681 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -1946.712843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.712843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.464366 (E_RNA) where: Base-Base interactions energy: -1412.736 where: short stacking energy: -587.777 Base-Backbone interact. energy: -2.091 local terms energy: -544.636813 where: bonds (distance) C4'-P energy: -102.287 bonds (distance) P-C4' energy: -110.301 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -67.267 tors. eta vs tors. theta energy: -143.493 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: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -1906.637887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.637887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.577867 (E_RNA) where: Base-Base interactions energy: -1356.579 where: short stacking energy: -577.743 Base-Backbone interact. energy: -0.391 local terms energy: -563.608030 where: bonds (distance) C4'-P energy: -108.170 bonds (distance) P-C4' energy: -104.737 flat angles C4'-P-C4' energy: -116.820 flat angles P-C4'-P energy: -70.045 tors. eta vs tors. theta energy: -163.836 Dist. restrs. and SS energy: 13.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -1794.383620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.383620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.162848 (E_RNA) where: Base-Base interactions energy: -1307.211 where: short stacking energy: -514.853 Base-Backbone interact. energy: -3.066 local terms energy: -497.885185 where: bonds (distance) C4'-P energy: -98.286 bonds (distance) P-C4' energy: -96.689 flat angles C4'-P-C4' energy: -109.126 flat angles P-C4'-P energy: -75.978 tors. eta vs tors. theta energy: -117.806 Dist. restrs. and SS energy: 13.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -1638.315206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.315206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.782435 (E_RNA) where: Base-Base interactions energy: -1201.695 where: short stacking energy: -536.299 Base-Backbone interact. energy: -4.667 local terms energy: -456.421265 where: bonds (distance) C4'-P energy: -83.233 bonds (distance) P-C4' energy: -78.414 flat angles C4'-P-C4' energy: -107.514 flat angles P-C4'-P energy: -63.841 tors. eta vs tors. theta energy: -123.419 Dist. restrs. and SS energy: 24.467 (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: 4 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -1551.358622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.358622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.743375 (E_RNA) where: Base-Base interactions energy: -1099.783 where: short stacking energy: -457.177 Base-Backbone interact. energy: -4.138 local terms energy: -465.822925 where: bonds (distance) C4'-P energy: -103.409 bonds (distance) P-C4' energy: -82.978 flat angles C4'-P-C4' energy: -104.583 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -106.551 Dist. restrs. and SS energy: 18.385 (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: 2 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -1304.837251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.837251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.594328 (E_RNA) where: Base-Base interactions energy: -923.303 where: short stacking energy: -372.665 Base-Backbone interact. energy: 0.447 local terms energy: -395.738330 where: bonds (distance) C4'-P energy: -95.261 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -83.436 flat angles P-C4'-P energy: -63.413 tors. eta vs tors. theta energy: -77.899 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: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1349.166899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.166899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.911567 (E_RNA) where: Base-Base interactions energy: -980.874 where: short stacking energy: -435.923 Base-Backbone interact. energy: -1.200 local terms energy: -391.837267 where: bonds (distance) C4'-P energy: -95.741 bonds (distance) P-C4' energy: -73.012 flat angles C4'-P-C4' energy: -82.311 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -92.723 Dist. restrs. and SS energy: 24.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2001.466734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.466734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.996746 (E_RNA) where: Base-Base interactions energy: -1438.559 where: short stacking energy: -588.966 Base-Backbone interact. energy: -2.074 local terms energy: -565.363778 where: bonds (distance) C4'-P energy: -114.484 bonds (distance) P-C4' energy: -111.260 flat angles C4'-P-C4' energy: -119.020 flat angles P-C4'-P energy: -79.377 tors. eta vs tors. theta energy: -141.223 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: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -1937.902200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.902200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.153736 (E_RNA) where: Base-Base interactions energy: -1411.833 where: short stacking energy: -572.420 Base-Backbone interact. energy: 0.276 local terms energy: -539.597148 where: bonds (distance) C4'-P energy: -108.047 bonds (distance) P-C4' energy: -105.617 flat angles C4'-P-C4' energy: -118.788 flat angles P-C4'-P energy: -67.723 tors. eta vs tors. theta energy: -139.422 Dist. restrs. and SS energy: 13.252 (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: 8 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -1926.613739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.613739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.585429 (E_RNA) where: Base-Base interactions energy: -1379.420 where: short stacking energy: -582.349 Base-Backbone interact. energy: -2.071 local terms energy: -554.094303 where: bonds (distance) C4'-P energy: -107.872 bonds (distance) P-C4' energy: -100.568 flat angles C4'-P-C4' energy: -114.231 flat angles P-C4'-P energy: -75.903 tors. eta vs tors. theta energy: -155.520 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -1805.137288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.137288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.371047 (E_RNA) where: Base-Base interactions energy: -1311.442 where: short stacking energy: -502.818 Base-Backbone interact. energy: 0.817 local terms energy: -509.746328 where: bonds (distance) C4'-P energy: -98.317 bonds (distance) P-C4' energy: -99.277 flat angles C4'-P-C4' energy: -109.425 flat angles P-C4'-P energy: -75.955 tors. eta vs tors. theta energy: -126.773 Dist. restrs. and SS energy: 15.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -1654.100767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.100767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.271610 (E_RNA) where: Base-Base interactions energy: -1204.195 where: short stacking energy: -513.375 Base-Backbone interact. energy: -4.518 local terms energy: -469.558286 where: bonds (distance) C4'-P energy: -89.958 bonds (distance) P-C4' energy: -88.620 flat angles C4'-P-C4' energy: -98.703 flat angles P-C4'-P energy: -65.447 tors. eta vs tors. theta energy: -126.830 Dist. restrs. and SS energy: 24.171 (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: 4 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -1573.303177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.303177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.909831 (E_RNA) where: Base-Base interactions energy: -1140.132 where: short stacking energy: -487.991 Base-Backbone interact. energy: 0.332 local terms energy: -446.110567 where: bonds (distance) C4'-P energy: -89.469 bonds (distance) P-C4' energy: -78.402 flat angles C4'-P-C4' energy: -99.551 flat angles P-C4'-P energy: -59.315 tors. eta vs tors. theta energy: -119.375 Dist. restrs. and SS energy: 12.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -1372.550160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.550160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.564187 (E_RNA) where: Base-Base interactions energy: -998.705 where: short stacking energy: -412.211 Base-Backbone interact. energy: 1.133 local terms energy: -393.992189 where: bonds (distance) C4'-P energy: -76.220 bonds (distance) P-C4' energy: -77.577 flat angles C4'-P-C4' energy: -113.681 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -81.723 Dist. restrs. and SS energy: 19.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1308.387583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.387583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.908974 (E_RNA) where: Base-Base interactions energy: -944.630 where: short stacking energy: -392.736 Base-Backbone interact. energy: 4.977 local terms energy: -384.256468 where: bonds (distance) C4'-P energy: -87.961 bonds (distance) P-C4' energy: -84.758 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -47.434 tors. eta vs tors. theta energy: -80.784 Dist. restrs. and SS energy: 15.521 (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: 323 Temperature: 0.900000 Total energy: -2023.470699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.470699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.398377 (E_RNA) where: Base-Base interactions energy: -1452.596 where: short stacking energy: -592.618 Base-Backbone interact. energy: -1.405 local terms energy: -573.398215 where: bonds (distance) C4'-P energy: -106.699 bonds (distance) P-C4' energy: -106.603 flat angles C4'-P-C4' energy: -116.973 flat angles P-C4'-P energy: -92.397 tors. eta vs tors. theta energy: -150.726 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: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -1948.318223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.318223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.392304 (E_RNA) where: Base-Base interactions energy: -1429.037 where: short stacking energy: -570.961 Base-Backbone interact. energy: -0.860 local terms energy: -537.494855 where: bonds (distance) C4'-P energy: -98.996 bonds (distance) P-C4' energy: -103.768 flat angles C4'-P-C4' energy: -107.920 flat angles P-C4'-P energy: -84.660 tors. eta vs tors. theta energy: -142.151 Dist. restrs. and SS energy: 19.074 (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: 8 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -1918.988170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.988170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.562904 (E_RNA) where: Base-Base interactions energy: -1353.072 where: short stacking energy: -566.133 Base-Backbone interact. energy: 1.294 local terms energy: -577.784655 where: bonds (distance) C4'-P energy: -114.452 bonds (distance) P-C4' energy: -111.304 flat angles C4'-P-C4' energy: -112.636 flat angles P-C4'-P energy: -81.973 tors. eta vs tors. theta energy: -157.419 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -1828.301354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.301354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.606115 (E_RNA) where: Base-Base interactions energy: -1340.154 where: short stacking energy: -524.842 Base-Backbone interact. energy: -0.110 local terms energy: -496.342726 where: bonds (distance) C4'-P energy: -81.264 bonds (distance) P-C4' energy: -107.471 flat angles C4'-P-C4' energy: -118.661 flat angles P-C4'-P energy: -64.204 tors. eta vs tors. theta energy: -124.742 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -1637.043253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.043253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.763561 (E_RNA) where: Base-Base interactions energy: -1177.317 where: short stacking energy: -514.525 Base-Backbone interact. energy: -0.484 local terms energy: -485.963261 where: bonds (distance) C4'-P energy: -98.433 bonds (distance) P-C4' energy: -90.328 flat angles C4'-P-C4' energy: -101.419 flat angles P-C4'-P energy: -69.640 tors. eta vs tors. theta energy: -126.143 Dist. restrs. and SS energy: 26.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -1599.444567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.444567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.269976 (E_RNA) where: Base-Base interactions energy: -1135.608 where: short stacking energy: -450.974 Base-Backbone interact. energy: -2.375 local terms energy: -472.287577 where: bonds (distance) C4'-P energy: -103.422 bonds (distance) P-C4' energy: -92.412 flat angles C4'-P-C4' energy: -94.291 flat angles P-C4'-P energy: -62.406 tors. eta vs tors. theta energy: -119.757 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -1409.712530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.712530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.868808 (E_RNA) where: Base-Base interactions energy: -1010.699 where: short stacking energy: -437.972 Base-Backbone interact. energy: 2.423 local terms energy: -419.592670 where: bonds (distance) C4'-P energy: -88.784 bonds (distance) P-C4' energy: -92.422 flat angles C4'-P-C4' energy: -93.535 flat angles P-C4'-P energy: -51.537 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 18.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1276.688212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.688212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.374467 (E_RNA) where: Base-Base interactions energy: -912.712 where: short stacking energy: -391.409 Base-Backbone interact. energy: 4.702 local terms energy: -392.364800 where: bonds (distance) C4'-P energy: -84.829 bonds (distance) P-C4' energy: -84.124 flat angles C4'-P-C4' energy: -79.609 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -89.099 Dist. restrs. and SS energy: 23.686 (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: 324 Temperature: 0.900000 Total energy: -2008.772109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.772109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.792820 (E_RNA) where: Base-Base interactions energy: -1440.895 where: short stacking energy: -616.369 Base-Backbone interact. energy: -3.160 local terms energy: -568.737762 where: bonds (distance) C4'-P energy: -96.607 bonds (distance) P-C4' energy: -115.545 flat angles C4'-P-C4' energy: -122.436 flat angles P-C4'-P energy: -86.826 tors. eta vs tors. theta energy: -147.323 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -1962.502378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.502378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.815090 (E_RNA) where: Base-Base interactions energy: -1438.843 where: short stacking energy: -588.613 Base-Backbone interact. energy: 0.190 local terms energy: -543.162500 where: bonds (distance) C4'-P energy: -87.676 bonds (distance) P-C4' energy: -103.840 flat angles C4'-P-C4' energy: -119.083 flat angles P-C4'-P energy: -84.058 tors. eta vs tors. theta energy: -148.506 Dist. restrs. and SS energy: 19.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -1893.280436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.280436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.317505 (E_RNA) where: Base-Base interactions energy: -1348.972 where: short stacking energy: -568.277 Base-Backbone interact. energy: -2.626 local terms energy: -554.719158 where: bonds (distance) C4'-P energy: -92.740 bonds (distance) P-C4' energy: -114.343 flat angles C4'-P-C4' energy: -118.818 flat angles P-C4'-P energy: -80.850 tors. eta vs tors. theta energy: -147.969 Dist. restrs. and SS energy: 13.037 (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: 7 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -1813.782511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.782511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.727212 (E_RNA) where: Base-Base interactions energy: -1312.542 where: short stacking energy: -519.960 Base-Backbone interact. energy: 0.580 local terms energy: -511.765223 where: bonds (distance) C4'-P energy: -106.639 bonds (distance) P-C4' energy: -102.514 flat angles C4'-P-C4' energy: -109.702 flat angles P-C4'-P energy: -74.647 tors. eta vs tors. theta energy: -118.263 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -1648.285346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.285346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.643034 (E_RNA) where: Base-Base interactions energy: -1190.810 where: short stacking energy: -510.461 Base-Backbone interact. energy: -1.695 local terms energy: -485.137926 where: bonds (distance) C4'-P energy: -93.872 bonds (distance) P-C4' energy: -102.634 flat angles C4'-P-C4' energy: -100.529 flat angles P-C4'-P energy: -60.955 tors. eta vs tors. theta energy: -127.148 Dist. restrs. and SS energy: 29.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -1581.557187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.557187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.019289 (E_RNA) where: Base-Base interactions energy: -1155.520 where: short stacking energy: -489.758 Base-Backbone interact. energy: 6.016 local terms energy: -445.515237 where: bonds (distance) C4'-P energy: -73.689 bonds (distance) P-C4' energy: -78.484 flat angles C4'-P-C4' energy: -105.264 flat angles P-C4'-P energy: -65.308 tors. eta vs tors. theta energy: -122.770 Dist. restrs. and SS energy: 13.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -1421.039888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.039888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.344771 (E_RNA) where: Base-Base interactions energy: -998.232 where: short stacking energy: -415.691 Base-Backbone interact. energy: 1.806 local terms energy: -440.918240 where: bonds (distance) C4'-P energy: -86.145 bonds (distance) P-C4' energy: -88.811 flat angles C4'-P-C4' energy: -101.965 flat angles P-C4'-P energy: -75.670 tors. eta vs tors. theta energy: -88.326 Dist. restrs. and SS energy: 16.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1303.538761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.538761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.426353 (E_RNA) where: Base-Base interactions energy: -930.536 where: short stacking energy: -388.158 Base-Backbone interact. energy: 0.225 local terms energy: -396.115341 where: bonds (distance) C4'-P energy: -79.145 bonds (distance) P-C4' energy: -83.797 flat angles C4'-P-C4' energy: -94.286 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -87.711 Dist. restrs. and SS energy: 22.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2013.131833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.131833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.099065 (E_RNA) where: Base-Base interactions energy: -1449.178 where: short stacking energy: -608.750 Base-Backbone interact. energy: -3.817 local terms energy: -564.104685 where: bonds (distance) C4'-P energy: -97.815 bonds (distance) P-C4' energy: -118.614 flat angles C4'-P-C4' energy: -111.725 flat angles P-C4'-P energy: -86.522 tors. eta vs tors. theta energy: -149.428 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -1937.333288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.333288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.374442 (E_RNA) where: Base-Base interactions energy: -1406.543 where: short stacking energy: -589.893 Base-Backbone interact. energy: 1.641 local terms energy: -546.473306 where: bonds (distance) C4'-P energy: -107.336 bonds (distance) P-C4' energy: -100.355 flat angles C4'-P-C4' energy: -112.085 flat angles P-C4'-P energy: -75.903 tors. eta vs tors. theta energy: -150.794 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -1887.682797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.682797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.276920 (E_RNA) where: Base-Base interactions energy: -1338.325 where: short stacking energy: -580.032 Base-Backbone interact. energy: -1.902 local terms energy: -563.050080 where: bonds (distance) C4'-P energy: -109.510 bonds (distance) P-C4' energy: -98.593 flat angles C4'-P-C4' energy: -125.758 flat angles P-C4'-P energy: -75.204 tors. eta vs tors. theta energy: -153.985 Dist. restrs. and SS energy: 15.594 (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: 325 Temperature: 1.092857 Total energy: -1834.759138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.759138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.671042 (E_RNA) where: Base-Base interactions energy: -1354.635 where: short stacking energy: -525.311 Base-Backbone interact. energy: -1.805 local terms energy: -487.231610 where: bonds (distance) C4'-P energy: -87.789 bonds (distance) P-C4' energy: -102.532 flat angles C4'-P-C4' energy: -111.557 flat angles P-C4'-P energy: -60.123 tors. eta vs tors. theta energy: -125.231 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -1628.284225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.284225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.953410 (E_RNA) where: Base-Base interactions energy: -1175.839 where: short stacking energy: -503.308 Base-Backbone interact. energy: 0.805 local terms energy: -481.919142 where: bonds (distance) C4'-P energy: -88.968 bonds (distance) P-C4' energy: -92.489 flat angles C4'-P-C4' energy: -104.737 flat angles P-C4'-P energy: -68.865 tors. eta vs tors. theta energy: -126.860 Dist. restrs. and SS energy: 28.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -1573.661587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.661587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.786124 (E_RNA) where: Base-Base interactions energy: -1135.016 where: short stacking energy: -479.852 Base-Backbone interact. energy: -0.640 local terms energy: -456.129481 where: bonds (distance) C4'-P energy: -96.774 bonds (distance) P-C4' energy: -80.346 flat angles C4'-P-C4' energy: -102.242 flat angles P-C4'-P energy: -60.639 tors. eta vs tors. theta energy: -116.129 Dist. restrs. and SS energy: 18.125 (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: 3 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -1397.255134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.255134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.333021 (E_RNA) where: Base-Base interactions energy: -1001.394 where: short stacking energy: -420.927 Base-Backbone interact. energy: 0.193 local terms energy: -413.132645 where: bonds (distance) C4'-P energy: -80.433 bonds (distance) P-C4' energy: -84.618 flat angles C4'-P-C4' energy: -95.192 flat angles P-C4'-P energy: -63.977 tors. eta vs tors. theta energy: -88.914 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1277.553009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.553009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.032796 (E_RNA) where: Base-Base interactions energy: -921.005 where: short stacking energy: -388.239 Base-Backbone interact. energy: -0.146 local terms energy: -371.881522 where: bonds (distance) C4'-P energy: -73.763 bonds (distance) P-C4' energy: -87.044 flat angles C4'-P-C4' energy: -81.006 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: 15.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1996.523664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.523664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.982290 (E_RNA) where: Base-Base interactions energy: -1416.022 where: short stacking energy: -594.369 Base-Backbone interact. energy: -2.416 local terms energy: -584.544418 where: bonds (distance) C4'-P energy: -104.755 bonds (distance) P-C4' energy: -123.532 flat angles C4'-P-C4' energy: -121.338 flat angles P-C4'-P energy: -87.072 tors. eta vs tors. theta energy: -147.848 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: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -1935.216527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.216527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.287548 (E_RNA) where: Base-Base interactions energy: -1402.244 where: short stacking energy: -593.701 Base-Backbone interact. energy: -3.909 local terms energy: -542.133902 where: bonds (distance) C4'-P energy: -108.723 bonds (distance) P-C4' energy: -104.260 flat angles C4'-P-C4' energy: -114.654 flat angles P-C4'-P energy: -70.425 tors. eta vs tors. theta energy: -144.072 Dist. restrs. and SS energy: 13.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -1886.374778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.374778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.275301 (E_RNA) where: Base-Base interactions energy: -1346.701 where: short stacking energy: -567.855 Base-Backbone interact. energy: 0.693 local terms energy: -553.267332 where: bonds (distance) C4'-P energy: -92.098 bonds (distance) P-C4' energy: -109.314 flat angles C4'-P-C4' energy: -126.434 flat angles P-C4'-P energy: -69.078 tors. eta vs tors. theta energy: -156.343 Dist. restrs. and SS energy: 12.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -1759.837352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.837352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.658576 (E_RNA) where: Base-Base interactions energy: -1304.130 where: short stacking energy: -504.578 Base-Backbone interact. energy: 1.919 local terms energy: -470.447497 where: bonds (distance) C4'-P energy: -92.371 bonds (distance) P-C4' energy: -97.825 flat angles C4'-P-C4' energy: -99.708 flat angles P-C4'-P energy: -61.434 tors. eta vs tors. theta energy: -119.109 Dist. restrs. and SS energy: 12.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -1606.006253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.006253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.851165 (E_RNA) where: Base-Base interactions energy: -1152.631 where: short stacking energy: -481.928 Base-Backbone interact. energy: -0.827 local terms energy: -482.392982 where: bonds (distance) C4'-P energy: -94.960 bonds (distance) P-C4' energy: -100.837 flat angles C4'-P-C4' energy: -91.140 flat angles P-C4'-P energy: -84.283 tors. eta vs tors. theta energy: -111.173 Dist. restrs. and SS energy: 29.845 (S_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: 326 Temperature: 1.221429 Total energy: -1571.509970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.509970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.312759 (E_RNA) where: Base-Base interactions energy: -1165.102 where: short stacking energy: -486.391 Base-Backbone interact. energy: 0.977 local terms energy: -424.188016 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -96.242 flat angles C4'-P-C4' energy: -98.055 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -121.475 Dist. restrs. and SS energy: 16.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -1290.799381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.799381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.690352 (E_RNA) where: Base-Base interactions energy: -939.192 where: short stacking energy: -383.939 Base-Backbone interact. energy: 1.709 local terms energy: -377.207595 where: bonds (distance) C4'-P energy: -77.622 bonds (distance) P-C4' energy: -81.124 flat angles C4'-P-C4' energy: -96.572 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 23.891 (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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1346.815566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.815566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.951117 (E_RNA) where: Base-Base interactions energy: -973.142 where: short stacking energy: -385.018 Base-Backbone interact. energy: 0.859 local terms energy: -386.667785 where: bonds (distance) C4'-P energy: -69.019 bonds (distance) P-C4' energy: -85.452 flat angles C4'-P-C4' energy: -91.999 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -85.064 Dist. restrs. and SS energy: 12.136 (S_DIST_RNA) chem. 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: -1995.205987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.205987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.744535 (E_RNA) where: Base-Base interactions energy: -1425.714 where: short stacking energy: -607.042 Base-Backbone interact. energy: -3.146 local terms energy: -570.884559 where: bonds (distance) C4'-P energy: -110.658 bonds (distance) P-C4' energy: -107.763 flat angles C4'-P-C4' energy: -117.393 flat angles P-C4'-P energy: -82.749 tors. eta vs tors. theta energy: -152.321 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -1903.941152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.941152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.032703 (E_RNA) where: Base-Base interactions energy: -1391.779 where: short stacking energy: -575.888 Base-Backbone interact. energy: -3.386 local terms energy: -522.867786 where: bonds (distance) C4'-P energy: -101.702 bonds (distance) P-C4' energy: -105.967 flat angles C4'-P-C4' energy: -101.889 flat angles P-C4'-P energy: -74.701 tors. eta vs tors. theta energy: -138.609 Dist. restrs. and SS energy: 14.092 (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: 8 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -1867.545347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.545347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.242550 (E_RNA) where: Base-Base interactions energy: -1334.521 where: short stacking energy: -554.957 Base-Backbone interact. energy: 1.009 local terms energy: -546.730327 where: bonds (distance) C4'-P energy: -90.455 bonds (distance) P-C4' energy: -118.927 flat angles C4'-P-C4' energy: -114.579 flat angles P-C4'-P energy: -78.501 tors. eta vs tors. theta energy: -144.269 Dist. restrs. and SS energy: 12.697 (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: 327 Temperature: 1.092857 Total energy: -1793.851936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.851936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.128405 (E_RNA) where: Base-Base interactions energy: -1327.509 where: short stacking energy: -539.850 Base-Backbone interact. energy: -4.439 local terms energy: -476.181167 where: bonds (distance) C4'-P energy: -85.308 bonds (distance) P-C4' energy: -96.964 flat angles C4'-P-C4' energy: -110.764 flat angles P-C4'-P energy: -61.246 tors. eta vs tors. theta energy: -121.899 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -1640.731166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.731166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.739922 (E_RNA) where: Base-Base interactions energy: -1204.842 where: short stacking energy: -495.239 Base-Backbone interact. energy: -2.816 local terms energy: -458.081586 where: bonds (distance) C4'-P energy: -88.606 bonds (distance) P-C4' energy: -94.278 flat angles C4'-P-C4' energy: -95.976 flat angles P-C4'-P energy: -67.223 tors. eta vs tors. theta energy: -111.999 Dist. restrs. and SS energy: 25.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -1559.755733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.755733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.740522 (E_RNA) where: Base-Base interactions energy: -1136.257 where: short stacking energy: -474.789 Base-Backbone interact. energy: -1.244 local terms energy: -440.239315 where: bonds (distance) C4'-P energy: -86.632 bonds (distance) P-C4' energy: -81.093 flat angles C4'-P-C4' energy: -94.530 flat angles P-C4'-P energy: -66.345 tors. eta vs tors. theta energy: -111.640 Dist. restrs. and SS energy: 17.985 (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: 2 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -1340.717909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.717909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.503738 (E_RNA) where: Base-Base interactions energy: -953.201 where: short stacking energy: -380.700 Base-Backbone interact. energy: -4.072 local terms energy: -398.231001 where: bonds (distance) C4'-P energy: -87.520 bonds (distance) P-C4' energy: -93.377 flat angles C4'-P-C4' energy: -95.096 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 14.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1331.010504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.010504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.916634 (E_RNA) where: Base-Base interactions energy: -963.869 where: short stacking energy: -379.217 Base-Backbone interact. energy: 0.267 local terms energy: -386.314622 where: bonds (distance) C4'-P energy: -76.388 bonds (distance) P-C4' energy: -96.879 flat angles C4'-P-C4' energy: -101.177 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 18.906 (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: 328 Temperature: 0.900000 Total energy: -2017.759061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.759061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.968000 (E_RNA) where: Base-Base interactions energy: -1456.907 where: short stacking energy: -631.466 Base-Backbone interact. energy: 0.555 local terms energy: -565.616295 where: bonds (distance) C4'-P energy: -104.741 bonds (distance) P-C4' energy: -120.110 flat angles C4'-P-C4' energy: -115.577 flat angles P-C4'-P energy: -73.779 tors. eta vs tors. theta energy: -151.409 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -1940.339928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.592854 (E_RNA) where: Base-Base interactions energy: -1412.125 where: short stacking energy: -568.283 Base-Backbone interact. energy: -2.697 local terms energy: -537.771118 where: bonds (distance) C4'-P energy: -99.736 bonds (distance) P-C4' energy: -117.271 flat angles C4'-P-C4' energy: -107.247 flat angles P-C4'-P energy: -69.946 tors. eta vs tors. theta energy: -143.572 Dist. restrs. and SS energy: 12.253 (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: 8 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -1850.055657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.055657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.928094 (E_RNA) where: Base-Base interactions energy: -1331.544 where: short stacking energy: -570.040 Base-Backbone interact. energy: 0.805 local terms energy: -535.188459 where: bonds (distance) C4'-P energy: -94.616 bonds (distance) P-C4' energy: -109.711 flat angles C4'-P-C4' energy: -113.685 flat angles P-C4'-P energy: -71.976 tors. eta vs tors. theta energy: -145.202 Dist. restrs. and SS energy: 15.872 (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: 7 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -1769.066912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.066912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.329638 (E_RNA) where: Base-Base interactions energy: -1310.665 where: short stacking energy: -520.242 Base-Backbone interact. energy: -0.293 local terms energy: -472.371742 where: bonds (distance) C4'-P energy: -89.734 bonds (distance) P-C4' energy: -93.913 flat angles C4'-P-C4' energy: -109.138 flat angles P-C4'-P energy: -63.980 tors. eta vs tors. theta energy: -115.607 Dist. restrs. and SS energy: 14.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -1598.713081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.713081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.096286 (E_RNA) where: Base-Base interactions energy: -1127.240 where: short stacking energy: -476.717 Base-Backbone interact. energy: 0.893 local terms energy: -494.748826 where: bonds (distance) C4'-P energy: -101.190 bonds (distance) P-C4' energy: -102.942 flat angles C4'-P-C4' energy: -103.969 flat angles P-C4'-P energy: -74.589 tors. eta vs tors. theta energy: -112.059 Dist. restrs. and SS energy: 22.383 (S_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: 328 Temperature: 1.221429 Total energy: -1598.999365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.999365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.620629 (E_RNA) where: Base-Base interactions energy: -1138.276 where: short stacking energy: -474.326 Base-Backbone interact. energy: 0.012 local terms energy: -473.356585 where: bonds (distance) C4'-P energy: -96.243 bonds (distance) P-C4' energy: -85.607 flat angles C4'-P-C4' energy: -95.703 flat angles P-C4'-P energy: -64.453 tors. eta vs tors. theta energy: -131.350 Dist. restrs. and SS energy: 12.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -1357.836826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.836826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.503273 (E_RNA) where: Base-Base interactions energy: -963.607 where: short stacking energy: -415.383 Base-Backbone interact. energy: -0.553 local terms energy: -419.343352 where: bonds (distance) C4'-P energy: -70.363 bonds (distance) P-C4' energy: -86.959 flat angles C4'-P-C4' energy: -100.827 flat angles P-C4'-P energy: -68.578 tors. eta vs tors. theta energy: -92.616 Dist. restrs. and SS energy: 25.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1320.606206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.606206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.144467 (E_RNA) where: Base-Base interactions energy: -922.268 where: short stacking energy: -373.003 Base-Backbone interact. energy: -1.112 local terms energy: -414.764594 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -102.035 flat angles C4'-P-C4' energy: -112.466 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: 17.538 (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: 329 Temperature: 0.900000 Total energy: -1981.769056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.769056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.897938 (E_RNA) where: Base-Base interactions energy: -1424.982 where: short stacking energy: -602.576 Base-Backbone interact. energy: -3.065 local terms energy: -560.850058 where: bonds (distance) C4'-P energy: -111.069 bonds (distance) P-C4' energy: -103.042 flat angles C4'-P-C4' energy: -119.193 flat angles P-C4'-P energy: -80.525 tors. eta vs tors. theta energy: -147.022 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -1977.983166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.983166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.696719 (E_RNA) where: Base-Base interactions energy: -1451.320 where: short stacking energy: -581.534 Base-Backbone interact. energy: 0.394 local terms energy: -541.771141 where: bonds (distance) C4'-P energy: -107.110 bonds (distance) P-C4' energy: -94.881 flat angles C4'-P-C4' energy: -121.165 flat angles P-C4'-P energy: -71.458 tors. eta vs tors. theta energy: -147.157 Dist. restrs. and SS energy: 14.714 (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: 8 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -1840.592658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.592658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.553948 (E_RNA) where: Base-Base interactions energy: -1339.708 where: short stacking energy: -576.991 Base-Backbone interact. energy: -1.429 local terms energy: -517.417478 where: bonds (distance) C4'-P energy: -99.048 bonds (distance) P-C4' energy: -89.916 flat angles C4'-P-C4' energy: -109.919 flat angles P-C4'-P energy: -60.995 tors. eta vs tors. theta energy: -157.540 Dist. restrs. and SS energy: 17.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -1790.605846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.605846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.753575 (E_RNA) where: Base-Base interactions energy: -1327.978 where: short stacking energy: -516.933 Base-Backbone interact. energy: -1.875 local terms energy: -473.900226 where: bonds (distance) C4'-P energy: -98.585 bonds (distance) P-C4' energy: -85.945 flat angles C4'-P-C4' energy: -112.165 flat angles P-C4'-P energy: -62.288 tors. eta vs tors. theta energy: -114.917 Dist. restrs. and SS energy: 13.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -1614.246270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.246270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.954697 (E_RNA) where: Base-Base interactions energy: -1138.637 where: short stacking energy: -487.031 Base-Backbone interact. energy: -2.672 local terms energy: -493.645781 where: bonds (distance) C4'-P energy: -90.593 bonds (distance) P-C4' energy: -105.685 flat angles C4'-P-C4' energy: -115.765 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -122.448 Dist. restrs. and SS energy: 20.708 (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: 4 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -1597.385533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.385533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.462449 (E_RNA) where: Base-Base interactions energy: -1168.004 where: short stacking energy: -455.526 Base-Backbone interact. energy: -3.174 local terms energy: -435.285100 where: bonds (distance) C4'-P energy: -95.683 bonds (distance) P-C4' energy: -80.611 flat angles C4'-P-C4' energy: -81.473 flat angles P-C4'-P energy: -59.937 tors. eta vs tors. theta energy: -117.581 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: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -1355.482777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.482777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.349319 (E_RNA) where: Base-Base interactions energy: -989.479 where: short stacking energy: -402.212 Base-Backbone interact. energy: -1.440 local terms energy: -389.430275 where: bonds (distance) C4'-P energy: -84.281 bonds (distance) P-C4' energy: -75.968 flat angles C4'-P-C4' energy: -93.297 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -79.564 Dist. restrs. and SS energy: 24.867 (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: 329 Temperature: 1.350000 Total energy: -1345.983502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.983502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.723821 (E_RNA) where: Base-Base interactions energy: -964.346 where: short stacking energy: -406.555 Base-Backbone interact. energy: 0.142 local terms energy: -399.519829 where: bonds (distance) C4'-P energy: -66.894 bonds (distance) P-C4' energy: -94.506 flat angles C4'-P-C4' energy: -103.408 flat angles P-C4'-P energy: -58.481 tors. eta vs tors. theta energy: -76.231 Dist. restrs. and SS energy: 17.740 (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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2017.420855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.420855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.117403 (E_RNA) where: Base-Base interactions energy: -1447.259 where: short stacking energy: -594.157 Base-Backbone interact. energy: -3.085 local terms energy: -577.773529 where: bonds (distance) C4'-P energy: -110.082 bonds (distance) P-C4' energy: -125.945 flat angles C4'-P-C4' energy: -120.015 flat angles P-C4'-P energy: -76.085 tors. eta vs tors. theta energy: -145.647 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -1951.634216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.634216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.699406 (E_RNA) where: Base-Base interactions energy: -1390.604 where: short stacking energy: -581.641 Base-Backbone interact. energy: -2.953 local terms energy: -566.142588 where: bonds (distance) C4'-P energy: -112.299 bonds (distance) P-C4' energy: -96.304 flat angles C4'-P-C4' energy: -121.900 flat angles P-C4'-P energy: -84.993 tors. eta vs tors. theta energy: -150.646 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -1849.079657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.079657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.317603 (E_RNA) where: Base-Base interactions energy: -1332.379 where: short stacking energy: -554.063 Base-Backbone interact. energy: 0.022 local terms energy: -529.960819 where: bonds (distance) C4'-P energy: -100.469 bonds (distance) P-C4' energy: -97.914 flat angles C4'-P-C4' energy: -113.089 flat angles P-C4'-P energy: -63.584 tors. eta vs tors. theta energy: -154.906 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -1742.989063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.989063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.506112 (E_RNA) where: Base-Base interactions energy: -1274.985 where: short stacking energy: -509.593 Base-Backbone interact. energy: 0.499 local terms energy: -479.020165 where: bonds (distance) C4'-P energy: -98.693 bonds (distance) P-C4' energy: -106.962 flat angles C4'-P-C4' energy: -95.597 flat angles P-C4'-P energy: -65.522 tors. eta vs tors. theta energy: -112.246 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: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -1584.759269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.759269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.608439 (E_RNA) where: Base-Base interactions energy: -1146.585 where: short stacking energy: -490.640 Base-Backbone interact. energy: 0.148 local terms energy: -456.171056 where: bonds (distance) C4'-P energy: -93.480 bonds (distance) P-C4' energy: -93.199 flat angles C4'-P-C4' energy: -92.550 flat angles P-C4'-P energy: -66.095 tors. eta vs tors. theta energy: -110.846 Dist. restrs. and SS energy: 17.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -1552.055074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.055074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.882656 (E_RNA) where: Base-Base interactions energy: -1127.029 where: short stacking energy: -470.431 Base-Backbone interact. energy: -0.893 local terms energy: -439.959835 where: bonds (distance) C4'-P energy: -98.934 bonds (distance) P-C4' energy: -78.757 flat angles C4'-P-C4' energy: -88.589 flat angles P-C4'-P energy: -68.265 tors. eta vs tors. theta energy: -105.415 Dist. restrs. and SS energy: 15.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -1382.705280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.705280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.542894 (E_RNA) where: Base-Base interactions energy: -985.629 where: short stacking energy: -401.482 Base-Backbone interact. energy: 1.344 local terms energy: -419.257792 where: bonds (distance) C4'-P energy: -76.509 bonds (distance) P-C4' energy: -96.900 flat angles C4'-P-C4' energy: -107.854 flat angles P-C4'-P energy: -52.758 tors. eta vs tors. theta energy: -85.238 Dist. restrs. and SS energy: 20.838 (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: 330 Temperature: 1.350000 Total energy: -1347.083622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.083622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.403855 (E_RNA) where: Base-Base interactions energy: -959.645 where: short stacking energy: -398.674 Base-Backbone interact. energy: -0.962 local terms energy: -404.796025 where: bonds (distance) C4'-P energy: -74.213 bonds (distance) P-C4' energy: -103.064 flat angles C4'-P-C4' energy: -92.464 flat angles P-C4'-P energy: -57.795 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: 18.320 (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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1984.746950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.746950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.093570 (E_RNA) where: Base-Base interactions energy: -1429.073 where: short stacking energy: -583.310 Base-Backbone interact. energy: -3.643 local terms energy: -567.378198 where: bonds (distance) C4'-P energy: -110.682 bonds (distance) P-C4' energy: -112.944 flat angles C4'-P-C4' energy: -124.642 flat angles P-C4'-P energy: -73.837 tors. eta vs tors. theta energy: -145.273 Dist. restrs. and SS energy: 15.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -1963.328689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.328689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.029064 (E_RNA) where: Base-Base interactions energy: -1406.310 where: short stacking energy: -583.049 Base-Backbone interact. energy: -0.778 local terms energy: -559.940931 where: bonds (distance) C4'-P energy: -100.842 bonds (distance) P-C4' energy: -108.097 flat angles C4'-P-C4' energy: -123.900 flat angles P-C4'-P energy: -81.743 tors. eta vs tors. theta energy: -145.358 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -1898.154157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.154157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.398158 (E_RNA) where: Base-Base interactions energy: -1349.554 where: short stacking energy: -565.390 Base-Backbone interact. energy: 1.560 local terms energy: -561.403460 where: bonds (distance) C4'-P energy: -99.588 bonds (distance) P-C4' energy: -111.505 flat angles C4'-P-C4' energy: -117.009 flat angles P-C4'-P energy: -83.659 tors. eta vs tors. theta energy: -149.642 Dist. restrs. and SS energy: 11.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -1784.152647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.152647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.511568 (E_RNA) where: Base-Base interactions energy: -1288.337 where: short stacking energy: -508.427 Base-Backbone interact. energy: -4.563 local terms energy: -501.611481 where: bonds (distance) C4'-P energy: -101.213 bonds (distance) P-C4' energy: -109.780 flat angles C4'-P-C4' energy: -106.526 flat angles P-C4'-P energy: -68.933 tors. eta vs tors. theta energy: -115.160 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -1643.777332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.777332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.165610 (E_RNA) where: Base-Base interactions energy: -1162.022 where: short stacking energy: -488.235 Base-Backbone interact. energy: -2.246 local terms energy: -497.896991 where: bonds (distance) C4'-P energy: -106.740 bonds (distance) P-C4' energy: -90.473 flat angles C4'-P-C4' energy: -110.476 flat angles P-C4'-P energy: -71.094 tors. eta vs tors. theta energy: -119.114 Dist. restrs. and SS energy: 18.388 (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: 4 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -1575.546751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.546751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.275862 (E_RNA) where: Base-Base interactions energy: -1120.986 where: short stacking energy: -472.502 Base-Backbone interact. energy: 0.340 local terms energy: -466.630456 where: bonds (distance) C4'-P energy: -87.941 bonds (distance) P-C4' energy: -101.740 flat angles C4'-P-C4' energy: -102.575 flat angles P-C4'-P energy: -69.691 tors. eta vs tors. theta energy: -104.684 Dist. restrs. and SS energy: 11.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -1324.398261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.398261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.111036 (E_RNA) where: Base-Base interactions energy: -959.092 where: short stacking energy: -411.916 Base-Backbone interact. energy: -0.311 local terms energy: -387.707971 where: bonds (distance) C4'-P energy: -81.987 bonds (distance) P-C4' energy: -63.432 flat angles C4'-P-C4' energy: -91.321 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -102.542 Dist. restrs. and SS energy: 22.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1314.566883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.566883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.611513 (E_RNA) where: Base-Base interactions energy: -952.382 where: short stacking energy: -376.912 Base-Backbone interact. energy: -2.967 local terms energy: -376.262249 where: bonds (distance) C4'-P energy: -68.538 bonds (distance) P-C4' energy: -91.995 flat angles C4'-P-C4' energy: -99.520 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -68.626 Dist. restrs. and SS energy: 17.045 (S_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: 332 Temperature: 0.900000 Total energy: -2017.590690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.590690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.547395 (E_RNA) where: Base-Base interactions energy: -1439.633 where: short stacking energy: -603.811 Base-Backbone interact. energy: -0.884 local terms energy: -591.030784 where: bonds (distance) C4'-P energy: -113.655 bonds (distance) P-C4' energy: -116.122 flat angles C4'-P-C4' energy: -125.564 flat angles P-C4'-P energy: -78.193 tors. eta vs tors. theta energy: -157.496 Dist. restrs. and SS energy: 13.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -1947.945118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.945118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.661142 (E_RNA) where: Base-Base interactions energy: -1408.320 where: short stacking energy: -601.931 Base-Backbone interact. energy: -2.235 local terms energy: -542.105560 where: bonds (distance) C4'-P energy: -104.386 bonds (distance) P-C4' energy: -89.453 flat angles C4'-P-C4' energy: -119.732 flat angles P-C4'-P energy: -72.359 tors. eta vs tors. theta energy: -156.176 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -1841.074034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.074034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.954005 (E_RNA) where: Base-Base interactions energy: -1341.025 where: short stacking energy: -555.769 Base-Backbone interact. energy: 7.025 local terms energy: -518.954064 where: bonds (distance) C4'-P energy: -89.592 bonds (distance) P-C4' energy: -86.164 flat angles C4'-P-C4' energy: -117.360 flat angles P-C4'-P energy: -82.791 tors. eta vs tors. theta energy: -143.047 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -1829.754246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.754246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.291599 (E_RNA) where: Base-Base interactions energy: -1324.066 where: short stacking energy: -504.506 Base-Backbone interact. energy: -3.499 local terms energy: -515.726575 where: bonds (distance) C4'-P energy: -103.538 bonds (distance) P-C4' energy: -96.913 flat angles C4'-P-C4' energy: -111.558 flat angles P-C4'-P energy: -76.654 tors. eta vs tors. theta energy: -127.064 Dist. restrs. and SS energy: 13.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -1615.764403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.764403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.066645 (E_RNA) where: Base-Base interactions energy: -1143.002 where: short stacking energy: -486.648 Base-Backbone interact. energy: -2.111 local terms energy: -492.953884 where: bonds (distance) C4'-P energy: -100.305 bonds (distance) P-C4' energy: -100.698 flat angles C4'-P-C4' energy: -113.776 flat angles P-C4'-P energy: -67.072 tors. eta vs tors. theta energy: -111.103 Dist. restrs. and SS energy: 22.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -1518.609742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.609742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.482951 (E_RNA) where: Base-Base interactions energy: -1082.656 where: short stacking energy: -449.291 Base-Backbone interact. energy: -1.147 local terms energy: -447.680234 where: bonds (distance) C4'-P energy: -87.589 bonds (distance) P-C4' energy: -87.068 flat angles C4'-P-C4' energy: -98.734 flat angles P-C4'-P energy: -65.244 tors. eta vs tors. theta energy: -109.046 Dist. restrs. and SS energy: 12.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -1385.741757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.741757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.895798 (E_RNA) where: Base-Base interactions energy: -996.559 where: short stacking energy: -421.004 Base-Backbone interact. energy: -3.931 local terms energy: -397.406660 where: bonds (distance) C4'-P energy: -96.940 bonds (distance) P-C4' energy: -75.045 flat angles C4'-P-C4' energy: -89.630 flat angles P-C4'-P energy: -61.184 tors. eta vs tors. theta energy: -74.608 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1332.597559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.597559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.090808 (E_RNA) where: Base-Base interactions energy: -936.800 where: short stacking energy: -402.539 Base-Backbone interact. energy: -2.892 local terms energy: -408.399107 where: bonds (distance) C4'-P energy: -89.099 bonds (distance) P-C4' energy: -84.038 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -53.579 tors. eta vs tors. theta energy: -89.909 Dist. restrs. and SS energy: 15.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1998.673715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.673715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.085759 (E_RNA) where: Base-Base interactions energy: -1425.342 where: short stacking energy: -587.979 Base-Backbone interact. energy: -0.633 local terms energy: -582.111396 where: bonds (distance) C4'-P energy: -117.714 bonds (distance) P-C4' energy: -109.728 flat angles C4'-P-C4' energy: -123.265 flat angles P-C4'-P energy: -81.767 tors. eta vs tors. theta energy: -149.637 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -1971.810993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.810993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.420873 (E_RNA) where: Base-Base interactions energy: -1422.524 where: short stacking energy: -608.679 Base-Backbone interact. energy: 0.289 local terms energy: -554.185361 where: bonds (distance) C4'-P energy: -104.644 bonds (distance) P-C4' energy: -109.838 flat angles C4'-P-C4' energy: -118.339 flat angles P-C4'-P energy: -73.373 tors. eta vs tors. theta energy: -147.991 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -1897.111195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.111195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.920583 (E_RNA) where: Base-Base interactions energy: -1367.880 where: short stacking energy: -568.745 Base-Backbone interact. energy: 4.164 local terms energy: -548.204175 where: bonds (distance) C4'-P energy: -96.662 bonds (distance) P-C4' energy: -97.824 flat angles C4'-P-C4' energy: -115.686 flat angles P-C4'-P energy: -84.837 tors. eta vs tors. theta energy: -153.197 Dist. restrs. and SS energy: 14.809 (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: 333 Temperature: 1.092857 Total energy: -1803.126776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.126776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.286856 (E_RNA) where: Base-Base interactions energy: -1302.198 where: short stacking energy: -522.820 Base-Backbone interact. energy: -3.396 local terms energy: -507.692684 where: bonds (distance) C4'-P energy: -102.530 bonds (distance) P-C4' energy: -105.327 flat angles C4'-P-C4' energy: -102.698 flat angles P-C4'-P energy: -66.667 tors. eta vs tors. theta energy: -130.471 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: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -1631.827405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.827405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.520988 (E_RNA) where: Base-Base interactions energy: -1159.063 where: short stacking energy: -500.894 Base-Backbone interact. energy: -1.541 local terms energy: -494.916623 where: bonds (distance) C4'-P energy: -95.294 bonds (distance) P-C4' energy: -95.924 flat angles C4'-P-C4' energy: -101.703 flat angles P-C4'-P energy: -70.996 tors. eta vs tors. theta energy: -131.001 Dist. restrs. and SS energy: 23.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -1523.617597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.617597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.485107 (E_RNA) where: Base-Base interactions energy: -1123.322 where: short stacking energy: -460.247 Base-Backbone interact. energy: 0.962 local terms energy: -413.124295 where: bonds (distance) C4'-P energy: -81.309 bonds (distance) P-C4' energy: -85.064 flat angles C4'-P-C4' energy: -89.147 flat angles P-C4'-P energy: -59.492 tors. eta vs tors. theta energy: -98.113 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -1361.835965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.835965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.246822 (E_RNA) where: Base-Base interactions energy: -946.258 where: short stacking energy: -405.620 Base-Backbone interact. energy: 2.011 local terms energy: -438.999764 where: bonds (distance) C4'-P energy: -85.334 bonds (distance) P-C4' energy: -113.009 flat angles C4'-P-C4' energy: -101.512 flat angles P-C4'-P energy: -53.942 tors. eta vs tors. theta energy: -85.204 Dist. restrs. and SS energy: 21.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1313.445822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.445822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.456394 (E_RNA) where: Base-Base interactions energy: -943.091 where: short stacking energy: -374.776 Base-Backbone interact. energy: -0.317 local terms energy: -392.048415 where: bonds (distance) C4'-P energy: -94.267 bonds (distance) P-C4' energy: -85.453 flat angles C4'-P-C4' energy: -83.710 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: 22.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1988.897762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.897762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.632467 (E_RNA) where: Base-Base interactions energy: -1427.429 where: short stacking energy: -596.337 Base-Backbone interact. energy: -3.162 local terms energy: -571.041136 where: bonds (distance) C4'-P energy: -111.482 bonds (distance) P-C4' energy: -109.256 flat angles C4'-P-C4' energy: -118.185 flat angles P-C4'-P energy: -77.124 tors. eta vs tors. theta energy: -154.994 Dist. restrs. and SS energy: 12.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -1970.253464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.253464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.386930 (E_RNA) where: Base-Base interactions energy: -1412.161 where: short stacking energy: -609.749 Base-Backbone interact. energy: -4.671 local terms energy: -560.555405 where: bonds (distance) C4'-P energy: -99.601 bonds (distance) P-C4' energy: -107.169 flat angles C4'-P-C4' energy: -120.544 flat angles P-C4'-P energy: -73.611 tors. eta vs tors. theta energy: -159.629 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -1887.561213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.561213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.877975 (E_RNA) where: Base-Base interactions energy: -1339.741 where: short stacking energy: -569.717 Base-Backbone interact. energy: 1.152 local terms energy: -567.288520 where: bonds (distance) C4'-P energy: -112.259 bonds (distance) P-C4' energy: -101.995 flat angles C4'-P-C4' energy: -124.055 flat angles P-C4'-P energy: -78.292 tors. eta vs tors. theta energy: -150.687 Dist. restrs. and SS energy: 18.317 (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: 7 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -1793.501079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.501079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.146413 (E_RNA) where: Base-Base interactions energy: -1306.689 where: short stacking energy: -521.195 Base-Backbone interact. energy: 0.493 local terms energy: -500.950582 where: bonds (distance) C4'-P energy: -94.080 bonds (distance) P-C4' energy: -111.476 flat angles C4'-P-C4' energy: -111.346 flat angles P-C4'-P energy: -64.660 tors. eta vs tors. theta energy: -119.389 Dist. restrs. and SS energy: 13.645 (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: 1 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -1646.624159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.624159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.992298 (E_RNA) where: Base-Base interactions energy: -1180.203 where: short stacking energy: -496.585 Base-Backbone interact. energy: 1.124 local terms energy: -496.913921 where: bonds (distance) C4'-P energy: -97.375 bonds (distance) P-C4' energy: -103.635 flat angles C4'-P-C4' energy: -107.520 flat angles P-C4'-P energy: -63.711 tors. eta vs tors. theta energy: -124.673 Dist. restrs. and SS energy: 29.368 (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: 4 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -1605.975407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.975407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.259559 (E_RNA) where: Base-Base interactions energy: -1139.581 where: short stacking energy: -498.854 Base-Backbone interact. energy: -2.022 local terms energy: -477.656989 where: bonds (distance) C4'-P energy: -77.670 bonds (distance) P-C4' energy: -98.051 flat angles C4'-P-C4' energy: -115.389 flat angles P-C4'-P energy: -70.137 tors. eta vs tors. theta energy: -116.410 Dist. restrs. and SS energy: 13.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -1366.555260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.555260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.222977 (E_RNA) where: Base-Base interactions energy: -991.310 where: short stacking energy: -417.596 Base-Backbone interact. energy: -3.514 local terms energy: -388.399733 where: bonds (distance) C4'-P energy: -82.737 bonds (distance) P-C4' energy: -86.718 flat angles C4'-P-C4' energy: -95.055 flat angles P-C4'-P energy: -50.970 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 16.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1260.573883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.573883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.996469 (E_RNA) where: Base-Base interactions energy: -894.845 where: short stacking energy: -363.360 Base-Backbone interact. energy: 6.888 local terms energy: -404.039682 where: bonds (distance) C4'-P energy: -88.202 bonds (distance) P-C4' energy: -96.191 flat angles C4'-P-C4' energy: -87.999 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: 31.423 (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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1991.791223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.791223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.296617 (E_RNA) where: Base-Base interactions energy: -1425.719 where: short stacking energy: -591.974 Base-Backbone interact. energy: -3.003 local terms energy: -572.574621 where: bonds (distance) C4'-P energy: -118.550 bonds (distance) P-C4' energy: -125.137 flat angles C4'-P-C4' energy: -116.786 flat angles P-C4'-P energy: -60.340 tors. eta vs tors. theta energy: -151.762 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -2012.595795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.595795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.553810 (E_RNA) where: Base-Base interactions energy: -1454.927 where: short stacking energy: -622.940 Base-Backbone interact. energy: -4.097 local terms energy: -559.529636 where: bonds (distance) C4'-P energy: -110.125 bonds (distance) P-C4' energy: -100.648 flat angles C4'-P-C4' energy: -109.269 flat angles P-C4'-P energy: -78.062 tors. eta vs tors. theta energy: -161.426 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: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -1880.599896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.599896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.582666 (E_RNA) where: Base-Base interactions energy: -1360.397 where: short stacking energy: -570.053 Base-Backbone interact. energy: 1.768 local terms energy: -539.953938 where: bonds (distance) C4'-P energy: -104.227 bonds (distance) P-C4' energy: -100.803 flat angles C4'-P-C4' energy: -105.782 flat angles P-C4'-P energy: -80.937 tors. eta vs tors. theta energy: -148.204 Dist. restrs. and SS energy: 17.983 (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: 335 Temperature: 1.092857 Total energy: -1768.096473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.096473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.362416 (E_RNA) where: Base-Base interactions energy: -1290.517 where: short stacking energy: -497.578 Base-Backbone interact. energy: -2.002 local terms energy: -487.844112 where: bonds (distance) C4'-P energy: -95.728 bonds (distance) P-C4' energy: -107.945 flat angles C4'-P-C4' energy: -99.689 flat angles P-C4'-P energy: -65.999 tors. eta vs tors. theta energy: -118.483 Dist. restrs. and SS energy: 12.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -1580.796621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.796621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.597062 (E_RNA) where: Base-Base interactions energy: -1140.251 where: short stacking energy: -447.295 Base-Backbone interact. energy: -1.894 local terms energy: -460.452086 where: bonds (distance) C4'-P energy: -95.783 bonds (distance) P-C4' energy: -95.035 flat angles C4'-P-C4' energy: -101.046 flat angles P-C4'-P energy: -61.612 tors. eta vs tors. theta energy: -106.977 Dist. restrs. and SS energy: 21.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -1562.416378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.416378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.120433 (E_RNA) where: Base-Base interactions energy: -1089.402 where: short stacking energy: -466.163 Base-Backbone interact. energy: -1.718 local terms energy: -485.000113 where: bonds (distance) C4'-P energy: -90.114 bonds (distance) P-C4' energy: -93.285 flat angles C4'-P-C4' energy: -109.210 flat angles P-C4'-P energy: -68.742 tors. eta vs tors. theta energy: -123.648 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: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -1306.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.374698 (E_RNA) where: Base-Base interactions energy: -953.310 where: short stacking energy: -414.246 Base-Backbone interact. energy: 5.488 local terms energy: -373.553076 where: bonds (distance) C4'-P energy: -75.350 bonds (distance) P-C4' energy: -91.967 flat angles C4'-P-C4' energy: -92.884 flat angles P-C4'-P energy: -39.848 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: 14.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1289.854202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.854202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.569397 (E_RNA) where: Base-Base interactions energy: -943.651 where: short stacking energy: -393.512 Base-Backbone interact. energy: 3.271 local terms energy: -371.189616 where: bonds (distance) C4'-P energy: -76.712 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -84.042 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2003.318752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.318752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.735074 (E_RNA) where: Base-Base interactions energy: -1465.544 where: short stacking energy: -626.317 Base-Backbone interact. energy: 1.009 local terms energy: -546.200339 where: bonds (distance) C4'-P energy: -97.650 bonds (distance) P-C4' energy: -96.311 flat angles C4'-P-C4' energy: -119.623 flat angles P-C4'-P energy: -85.664 tors. eta vs tors. theta energy: -146.952 Dist. restrs. and SS energy: 7.416 (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: 5 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -1966.220355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.220355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.284557 (E_RNA) where: Base-Base interactions energy: -1392.624 where: short stacking energy: -559.557 Base-Backbone interact. energy: -2.575 local terms energy: -583.086151 where: bonds (distance) C4'-P energy: -108.754 bonds (distance) P-C4' energy: -116.558 flat angles C4'-P-C4' energy: -120.200 flat angles P-C4'-P energy: -84.603 tors. eta vs tors. theta energy: -152.971 Dist. restrs. and SS energy: 12.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -1901.188111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.188111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.981250 (E_RNA) where: Base-Base interactions energy: -1368.240 where: short stacking energy: -560.720 Base-Backbone interact. energy: -2.080 local terms energy: -540.660743 where: bonds (distance) C4'-P energy: -99.731 bonds (distance) P-C4' energy: -99.495 flat angles C4'-P-C4' energy: -109.707 flat angles P-C4'-P energy: -81.940 tors. eta vs tors. theta energy: -149.787 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -1773.670772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.670772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.156620 (E_RNA) where: Base-Base interactions energy: -1326.225 where: short stacking energy: -542.259 Base-Backbone interact. energy: 0.393 local terms energy: -463.324395 where: bonds (distance) C4'-P energy: -85.268 bonds (distance) P-C4' energy: -104.630 flat angles C4'-P-C4' energy: -93.366 flat angles P-C4'-P energy: -72.451 tors. eta vs tors. theta energy: -107.609 Dist. restrs. and SS energy: 15.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -1650.387436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.387436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.549246 (E_RNA) where: Base-Base interactions energy: -1172.034 where: short stacking energy: -501.920 Base-Backbone interact. energy: -0.162 local terms energy: -491.352787 where: bonds (distance) C4'-P energy: -100.458 bonds (distance) P-C4' energy: -98.726 flat angles C4'-P-C4' energy: -107.302 flat angles P-C4'-P energy: -63.396 tors. eta vs tors. theta energy: -121.471 Dist. restrs. and SS energy: 13.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -1529.943383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.943383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.286816 (E_RNA) where: Base-Base interactions energy: -1105.382 where: short stacking energy: -470.683 Base-Backbone interact. energy: -1.934 local terms energy: -446.970382 where: bonds (distance) C4'-P energy: -84.334 bonds (distance) P-C4' energy: -86.440 flat angles C4'-P-C4' energy: -98.366 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -102.282 Dist. restrs. and SS energy: 24.343 (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: 2 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -1362.346441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.346441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.167396 (E_RNA) where: Base-Base interactions energy: -997.474 where: short stacking energy: -434.210 Base-Backbone interact. energy: -1.096 local terms energy: -386.597497 where: bonds (distance) C4'-P energy: -78.580 bonds (distance) P-C4' energy: -81.331 flat angles C4'-P-C4' energy: -100.435 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -90.507 Dist. restrs. and SS energy: 22.821 (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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1291.640134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.640134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.557869 (E_RNA) where: Base-Base interactions energy: -930.215 where: short stacking energy: -394.323 Base-Backbone interact. energy: -0.282 local terms energy: -373.060712 where: bonds (distance) C4'-P energy: -78.299 bonds (distance) P-C4' energy: -73.787 flat angles C4'-P-C4' energy: -87.696 flat angles P-C4'-P energy: -60.694 tors. eta vs tors. theta energy: -72.585 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2033.853318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.853318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.785907 (E_RNA) where: Base-Base interactions energy: -1461.361 where: short stacking energy: -617.695 Base-Backbone interact. energy: -1.161 local terms energy: -578.263594 where: bonds (distance) C4'-P energy: -112.543 bonds (distance) P-C4' energy: -113.921 flat angles C4'-P-C4' energy: -118.882 flat angles P-C4'-P energy: -78.295 tors. eta vs tors. theta energy: -154.623 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: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -1991.751044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.751044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.937003 (E_RNA) where: Base-Base interactions energy: -1450.157 where: short stacking energy: -598.614 Base-Backbone interact. energy: -1.039 local terms energy: -552.741330 where: bonds (distance) C4'-P energy: -99.464 bonds (distance) P-C4' energy: -104.606 flat angles C4'-P-C4' energy: -116.094 flat angles P-C4'-P energy: -78.824 tors. eta vs tors. theta energy: -153.753 Dist. restrs. and SS energy: 12.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -1898.014149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.014149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.423753 (E_RNA) where: Base-Base interactions energy: -1371.837 where: short stacking energy: -560.239 Base-Backbone interact. energy: -2.488 local terms energy: -535.098650 where: bonds (distance) C4'-P energy: -99.345 bonds (distance) P-C4' energy: -103.619 flat angles C4'-P-C4' energy: -111.208 flat angles P-C4'-P energy: -72.608 tors. eta vs tors. theta energy: -148.318 Dist. restrs. and SS energy: 11.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -1782.037831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.037831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.257902 (E_RNA) where: Base-Base interactions energy: -1318.140 where: short stacking energy: -533.573 Base-Backbone interact. energy: -0.290 local terms energy: -474.828239 where: bonds (distance) C4'-P energy: -99.374 bonds (distance) P-C4' energy: -92.937 flat angles C4'-P-C4' energy: -103.008 flat angles P-C4'-P energy: -59.329 tors. eta vs tors. theta energy: -120.180 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -1672.190442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.190442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.430433 (E_RNA) where: Base-Base interactions energy: -1165.654 where: short stacking energy: -506.979 Base-Backbone interact. energy: -1.438 local terms energy: -517.337641 where: bonds (distance) C4'-P energy: -98.167 bonds (distance) P-C4' energy: -103.214 flat angles C4'-P-C4' energy: -108.355 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -137.546 Dist. restrs. and SS energy: 12.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -1589.178495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.178495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.791732 (E_RNA) where: Base-Base interactions energy: -1135.766 where: short stacking energy: -491.132 Base-Backbone interact. energy: 1.139 local terms energy: -479.165103 where: bonds (distance) C4'-P energy: -91.834 bonds (distance) P-C4' energy: -84.680 flat angles C4'-P-C4' energy: -111.159 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -132.397 Dist. restrs. and SS energy: 24.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -1410.209328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.209328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.255819 (E_RNA) where: Base-Base interactions energy: -981.160 where: short stacking energy: -427.958 Base-Backbone interact. energy: 3.825 local terms energy: -453.920541 where: bonds (distance) C4'-P energy: -102.969 bonds (distance) P-C4' energy: -93.327 flat angles C4'-P-C4' energy: -92.951 flat angles P-C4'-P energy: -60.521 tors. eta vs tors. theta energy: -104.151 Dist. restrs. and SS energy: 21.046 (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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1276.493028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.493028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.144964 (E_RNA) where: Base-Base interactions energy: -916.970 where: short stacking energy: -374.934 Base-Backbone interact. energy: 1.313 local terms energy: -374.487484 where: bonds (distance) C4'-P energy: -78.812 bonds (distance) P-C4' energy: -86.358 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: 13.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2012.553051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.553051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.965844 (E_RNA) where: Base-Base interactions energy: -1471.355 where: short stacking energy: -612.995 Base-Backbone interact. energy: -4.468 local terms energy: -550.142839 where: bonds (distance) C4'-P energy: -108.192 bonds (distance) P-C4' energy: -113.710 flat angles C4'-P-C4' energy: -103.434 flat angles P-C4'-P energy: -73.548 tors. eta vs tors. theta energy: -151.259 Dist. restrs. and SS energy: 13.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -2009.513895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.513895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.760672 (E_RNA) where: Base-Base interactions energy: -1450.578 where: short stacking energy: -617.019 Base-Backbone interact. energy: -1.016 local terms energy: -562.166547 where: bonds (distance) C4'-P energy: -96.291 bonds (distance) P-C4' energy: -116.516 flat angles C4'-P-C4' energy: -118.464 flat angles P-C4'-P energy: -82.319 tors. eta vs tors. theta energy: -148.577 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -1865.133777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.133777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.742992 (E_RNA) where: Base-Base interactions energy: -1339.892 where: short stacking energy: -545.721 Base-Backbone interact. energy: 2.368 local terms energy: -540.218652 where: bonds (distance) C4'-P energy: -102.922 bonds (distance) P-C4' energy: -96.048 flat angles C4'-P-C4' energy: -120.569 flat angles P-C4'-P energy: -74.360 tors. eta vs tors. theta energy: -146.320 Dist. restrs. and SS energy: 12.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -1782.823280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.823280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.464433 (E_RNA) where: Base-Base interactions energy: -1299.311 where: short stacking energy: -517.963 Base-Backbone interact. energy: -2.648 local terms energy: -493.505394 where: bonds (distance) C4'-P energy: -103.780 bonds (distance) P-C4' energy: -112.387 flat angles C4'-P-C4' energy: -95.258 flat angles P-C4'-P energy: -74.724 tors. eta vs tors. theta energy: -107.356 Dist. restrs. and SS energy: 12.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -1644.810047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.810047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.339458 (E_RNA) where: Base-Base interactions energy: -1151.383 where: short stacking energy: -492.485 Base-Backbone interact. energy: 3.550 local terms energy: -510.506243 where: bonds (distance) C4'-P energy: -89.661 bonds (distance) P-C4' energy: -106.947 flat angles C4'-P-C4' energy: -109.773 flat angles P-C4'-P energy: -69.785 tors. eta vs tors. theta energy: -134.340 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -1620.086557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.086557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.233992 (E_RNA) where: Base-Base interactions energy: -1135.638 where: short stacking energy: -486.786 Base-Backbone interact. energy: -2.272 local terms energy: -508.324157 where: bonds (distance) C4'-P energy: -89.011 bonds (distance) P-C4' energy: -109.444 flat angles C4'-P-C4' energy: -106.153 flat angles P-C4'-P energy: -69.025 tors. eta vs tors. theta energy: -134.691 Dist. restrs. and SS energy: 26.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -1380.524965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.524965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.379690 (E_RNA) where: Base-Base interactions energy: -984.319 where: short stacking energy: -410.076 Base-Backbone interact. energy: 0.401 local terms energy: -417.460931 where: bonds (distance) C4'-P energy: -82.956 bonds (distance) P-C4' energy: -86.193 flat angles C4'-P-C4' energy: -101.451 flat angles P-C4'-P energy: -53.466 tors. eta vs tors. theta energy: -93.395 Dist. restrs. and SS energy: 20.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1278.192332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.192332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.238316 (E_RNA) where: Base-Base interactions energy: -934.277 where: short stacking energy: -384.473 Base-Backbone interact. energy: 3.145 local terms energy: -361.106033 where: bonds (distance) C4'-P energy: -76.623 bonds (distance) P-C4' energy: -75.097 flat angles C4'-P-C4' energy: -93.610 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -69.254 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2036.703122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.703122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.239517 (E_RNA) where: Base-Base interactions energy: -1472.196 where: short stacking energy: -613.353 Base-Backbone interact. energy: -4.146 local terms energy: -574.896962 where: bonds (distance) C4'-P energy: -108.879 bonds (distance) P-C4' energy: -107.154 flat angles C4'-P-C4' energy: -122.892 flat angles P-C4'-P energy: -84.074 tors. eta vs tors. theta energy: -151.898 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -1978.591213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.591213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.665679 (E_RNA) where: Base-Base interactions energy: -1418.183 where: short stacking energy: -593.435 Base-Backbone interact. energy: -1.662 local terms energy: -564.821202 where: bonds (distance) C4'-P energy: -105.920 bonds (distance) P-C4' energy: -113.527 flat angles C4'-P-C4' energy: -113.707 flat angles P-C4'-P energy: -74.566 tors. eta vs tors. theta energy: -157.100 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -1889.943945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.943945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.466656 (E_RNA) where: Base-Base interactions energy: -1345.702 where: short stacking energy: -570.588 Base-Backbone interact. energy: -2.819 local terms energy: -553.945733 where: bonds (distance) C4'-P energy: -109.294 bonds (distance) P-C4' energy: -103.335 flat angles C4'-P-C4' energy: -116.799 flat angles P-C4'-P energy: -76.916 tors. eta vs tors. theta energy: -147.602 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -1805.792642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.792642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.231392 (E_RNA) where: Base-Base interactions energy: -1313.184 where: short stacking energy: -536.536 Base-Backbone interact. energy: 4.333 local terms energy: -511.380295 where: bonds (distance) C4'-P energy: -107.694 bonds (distance) P-C4' energy: -93.135 flat angles C4'-P-C4' energy: -110.444 flat angles P-C4'-P energy: -71.820 tors. eta vs tors. theta energy: -128.287 Dist. restrs. and SS energy: 14.439 (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: 4 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -1699.349999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.349999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.518995 (E_RNA) where: Base-Base interactions energy: -1185.580 where: short stacking energy: -531.023 Base-Backbone interact. energy: 4.024 local terms energy: -530.962695 where: bonds (distance) C4'-P energy: -99.392 bonds (distance) P-C4' energy: -92.459 flat angles C4'-P-C4' energy: -120.519 flat angles P-C4'-P energy: -73.752 tors. eta vs tors. theta energy: -144.841 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: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -1578.264423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.264423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.598061 (E_RNA) where: Base-Base interactions energy: -1126.065 where: short stacking energy: -463.901 Base-Backbone interact. energy: -0.410 local terms energy: -479.122647 where: bonds (distance) C4'-P energy: -87.179 bonds (distance) P-C4' energy: -113.033 flat angles C4'-P-C4' energy: -99.284 flat angles P-C4'-P energy: -67.047 tors. eta vs tors. theta energy: -112.579 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -1398.065475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.065475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.308473 (E_RNA) where: Base-Base interactions energy: -985.220 where: short stacking energy: -413.785 Base-Backbone interact. energy: 2.057 local terms energy: -427.145396 where: bonds (distance) C4'-P energy: -81.061 bonds (distance) P-C4' energy: -94.304 flat angles C4'-P-C4' energy: -111.986 flat angles P-C4'-P energy: -48.322 tors. eta vs tors. theta energy: -91.472 Dist. restrs. and SS energy: 12.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1249.291367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.291367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.441294 (E_RNA) where: Base-Base interactions energy: -927.068 where: short stacking energy: -373.793 Base-Backbone interact. energy: -3.723 local terms energy: -343.651220 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -81.951 flat angles C4'-P-C4' energy: -97.499 flat angles P-C4'-P energy: -62.202 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 25.150 (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: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2016.519921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.519921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.709155 (E_RNA) where: Base-Base interactions energy: -1445.769 where: short stacking energy: -601.969 Base-Backbone interact. energy: -2.292 local terms energy: -580.647366 where: bonds (distance) C4'-P energy: -111.447 bonds (distance) P-C4' energy: -118.470 flat angles C4'-P-C4' energy: -119.640 flat angles P-C4'-P energy: -77.133 tors. eta vs tors. theta energy: -153.958 Dist. restrs. and SS energy: 12.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -1983.531693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.531693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.686459 (E_RNA) where: Base-Base interactions energy: -1409.458 where: short stacking energy: -596.638 Base-Backbone interact. energy: -1.795 local terms energy: -578.433358 where: bonds (distance) C4'-P energy: -111.640 bonds (distance) P-C4' energy: -96.929 flat angles C4'-P-C4' energy: -124.255 flat angles P-C4'-P energy: -80.607 tors. eta vs tors. theta energy: -165.002 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: 8 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -1875.139899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.139899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.669490 (E_RNA) where: Base-Base interactions energy: -1331.492 where: short stacking energy: -556.330 Base-Backbone interact. energy: -3.991 local terms energy: -552.186231 where: bonds (distance) C4'-P energy: -107.088 bonds (distance) P-C4' energy: -111.740 flat angles C4'-P-C4' energy: -106.992 flat angles P-C4'-P energy: -79.904 tors. eta vs tors. theta energy: -146.463 Dist. restrs. and SS energy: 12.530 (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: 7 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -1823.559048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.559048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.789693 (E_RNA) where: Base-Base interactions energy: -1335.034 where: short stacking energy: -554.895 Base-Backbone interact. energy: 2.067 local terms energy: -502.822622 where: bonds (distance) C4'-P energy: -83.470 bonds (distance) P-C4' energy: -105.886 flat angles C4'-P-C4' energy: -103.516 flat angles P-C4'-P energy: -76.445 tors. eta vs tors. theta energy: -133.506 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -1686.568971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.568971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.188416 (E_RNA) where: Base-Base interactions energy: -1184.576 where: short stacking energy: -548.148 Base-Backbone interact. energy: -0.015 local terms energy: -515.596903 where: bonds (distance) C4'-P energy: -103.107 bonds (distance) P-C4' energy: -101.591 flat angles C4'-P-C4' energy: -111.168 flat angles P-C4'-P energy: -62.302 tors. eta vs tors. theta energy: -137.429 Dist. restrs. and SS energy: 13.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -1567.014328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.014328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.910377 (E_RNA) where: Base-Base interactions energy: -1147.486 where: short stacking energy: -464.035 Base-Backbone interact. energy: -6.855 local terms energy: -443.570145 where: bonds (distance) C4'-P energy: -89.701 bonds (distance) P-C4' energy: -86.706 flat angles C4'-P-C4' energy: -104.320 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -102.590 Dist. restrs. and SS energy: 30.896 (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: 2 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -1348.331209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.331209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.286350 (E_RNA) where: Base-Base interactions energy: -968.499 where: short stacking energy: -395.793 Base-Backbone interact. energy: 0.920 local terms energy: -409.707460 where: bonds (distance) C4'-P energy: -73.140 bonds (distance) P-C4' energy: -80.002 flat angles C4'-P-C4' energy: -112.067 flat angles P-C4'-P energy: -70.100 tors. eta vs tors. theta energy: -74.399 Dist. restrs. and SS energy: 28.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1288.601910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.601910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.670066 (E_RNA) where: Base-Base interactions energy: -929.232 where: short stacking energy: -382.497 Base-Backbone interact. energy: 0.361 local terms energy: -380.798382 where: bonds (distance) C4'-P energy: -85.005 bonds (distance) P-C4' energy: -80.971 flat angles C4'-P-C4' energy: -93.012 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: 21.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2000.872873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.872873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.820499 (E_RNA) where: Base-Base interactions energy: -1460.712 where: short stacking energy: -592.527 Base-Backbone interact. energy: 1.173 local terms energy: -553.281195 where: bonds (distance) C4'-P energy: -117.906 bonds (distance) P-C4' energy: -107.456 flat angles C4'-P-C4' energy: -118.427 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: -146.539 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -2009.912699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.912699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.203288 (E_RNA) where: Base-Base interactions energy: -1433.582 where: short stacking energy: -621.559 Base-Backbone interact. energy: -0.361 local terms energy: -581.260226 where: bonds (distance) C4'-P energy: -108.084 bonds (distance) P-C4' energy: -118.473 flat angles C4'-P-C4' energy: -118.831 flat angles P-C4'-P energy: -76.265 tors. eta vs tors. theta energy: -159.607 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -1870.926322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.926322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.752722 (E_RNA) where: Base-Base interactions energy: -1339.573 where: short stacking energy: -569.678 Base-Backbone interact. energy: -4.350 local terms energy: -538.828905 where: bonds (distance) C4'-P energy: -90.381 bonds (distance) P-C4' energy: -98.161 flat angles C4'-P-C4' energy: -117.012 flat angles P-C4'-P energy: -82.291 tors. eta vs tors. theta energy: -150.983 Dist. restrs. and SS energy: 11.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -1817.621143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.621143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.986449 (E_RNA) where: Base-Base interactions energy: -1311.042 where: short stacking energy: -527.489 Base-Backbone interact. energy: 4.415 local terms energy: -524.359133 where: bonds (distance) C4'-P energy: -103.327 bonds (distance) P-C4' energy: -110.324 flat angles C4'-P-C4' energy: -108.728 flat angles P-C4'-P energy: -69.204 tors. eta vs tors. theta energy: -132.777 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: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -1659.660168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.660168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.551724 (E_RNA) where: Base-Base interactions energy: -1168.340 where: short stacking energy: -497.477 Base-Backbone interact. energy: -1.447 local terms energy: -504.765018 where: bonds (distance) C4'-P energy: -99.662 bonds (distance) P-C4' energy: -92.784 flat angles C4'-P-C4' energy: -112.570 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -132.802 Dist. restrs. and SS energy: 14.892 (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: 1 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -1588.483271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.483271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.836617 (E_RNA) where: Base-Base interactions energy: -1143.469 where: short stacking energy: -485.118 Base-Backbone interact. energy: -2.709 local terms energy: -462.658771 where: bonds (distance) C4'-P energy: -90.045 bonds (distance) P-C4' energy: -95.443 flat angles C4'-P-C4' energy: -95.025 flat angles P-C4'-P energy: -65.547 tors. eta vs tors. theta energy: -116.599 Dist. restrs. and SS energy: 20.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -1396.574807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.574807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.488165 (E_RNA) where: Base-Base interactions energy: -999.194 where: short stacking energy: -441.008 Base-Backbone interact. energy: 0.036 local terms energy: -419.330224 where: bonds (distance) C4'-P energy: -90.465 bonds (distance) P-C4' energy: -88.816 flat angles C4'-P-C4' energy: -85.797 flat angles P-C4'-P energy: -52.423 tors. eta vs tors. theta energy: -101.829 Dist. restrs. and SS energy: 21.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1315.805521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.805521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.410480 (E_RNA) where: Base-Base interactions energy: -950.902 where: short stacking energy: -386.168 Base-Backbone interact. energy: -0.139 local terms energy: -380.369077 where: bonds (distance) C4'-P energy: -95.966 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -92.091 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -77.623 Dist. restrs. and SS energy: 15.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2048.218027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.218027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.809123 (E_RNA) where: Base-Base interactions energy: -1462.129 where: short stacking energy: -619.222 Base-Backbone interact. energy: -2.093 local terms energy: -587.586568 where: bonds (distance) C4'-P energy: -103.485 bonds (distance) P-C4' energy: -112.396 flat angles C4'-P-C4' energy: -121.365 flat angles P-C4'-P energy: -85.310 tors. eta vs tors. theta energy: -165.032 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -1939.526818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.526818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.869437 (E_RNA) where: Base-Base interactions energy: -1407.953 where: short stacking energy: -574.081 Base-Backbone interact. energy: 1.942 local terms energy: -551.859145 where: bonds (distance) C4'-P energy: -108.705 bonds (distance) P-C4' energy: -105.483 flat angles C4'-P-C4' energy: -120.539 flat angles P-C4'-P energy: -77.358 tors. eta vs tors. theta energy: -139.775 Dist. restrs. and SS energy: 18.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -1891.508114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.508114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.643036 (E_RNA) where: Base-Base interactions energy: -1360.672 where: short stacking energy: -573.000 Base-Backbone interact. energy: -1.978 local terms energy: -543.992447 where: bonds (distance) C4'-P energy: -92.156 bonds (distance) P-C4' energy: -115.464 flat angles C4'-P-C4' energy: -114.044 flat angles P-C4'-P energy: -73.566 tors. eta vs tors. theta energy: -148.763 Dist. restrs. and SS energy: 15.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -1823.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.777592 (E_RNA) where: Base-Base interactions energy: -1341.851 where: short stacking energy: -534.129 Base-Backbone interact. energy: 10.834 local terms energy: -505.759998 where: bonds (distance) C4'-P energy: -108.524 bonds (distance) P-C4' energy: -100.326 flat angles C4'-P-C4' energy: -111.640 flat angles P-C4'-P energy: -60.098 tors. eta vs tors. theta energy: -125.172 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -1677.889070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.889070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.022299 (E_RNA) where: Base-Base interactions energy: -1177.237 where: short stacking energy: -500.134 Base-Backbone interact. energy: -2.166 local terms energy: -514.620123 where: bonds (distance) C4'-P energy: -89.149 bonds (distance) P-C4' energy: -111.412 flat angles C4'-P-C4' energy: -108.839 flat angles P-C4'-P energy: -77.948 tors. eta vs tors. theta energy: -127.273 Dist. restrs. and SS energy: 16.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -1555.334014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.334014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.950984 (E_RNA) where: Base-Base interactions energy: -1125.639 where: short stacking energy: -455.164 Base-Backbone interact. energy: 0.729 local terms energy: -455.040329 where: bonds (distance) C4'-P energy: -87.295 bonds (distance) P-C4' energy: -99.304 flat angles C4'-P-C4' energy: -98.039 flat angles P-C4'-P energy: -60.653 tors. eta vs tors. theta energy: -109.750 Dist. restrs. and SS energy: 24.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -1374.473073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.473073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.266584 (E_RNA) where: Base-Base interactions energy: -968.271 where: short stacking energy: -417.310 Base-Backbone interact. energy: 0.625 local terms energy: -418.620748 where: bonds (distance) C4'-P energy: -78.300 bonds (distance) P-C4' energy: -102.803 flat angles C4'-P-C4' energy: -101.841 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1335.302436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.302436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.604735 (E_RNA) where: Base-Base interactions energy: -962.696 where: short stacking energy: -413.133 Base-Backbone interact. energy: 2.225 local terms energy: -397.133721 where: bonds (distance) C4'-P energy: -94.004 bonds (distance) P-C4' energy: -82.207 flat angles C4'-P-C4' energy: -79.585 flat angles P-C4'-P energy: -59.096 tors. eta vs tors. theta energy: -82.242 Dist. restrs. and SS energy: 22.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2039.080789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.080789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.419162 (E_RNA) where: Base-Base interactions energy: -1455.048 where: short stacking energy: -620.192 Base-Backbone interact. energy: -1.119 local terms energy: -587.251844 where: bonds (distance) C4'-P energy: -112.712 bonds (distance) P-C4' energy: -110.486 flat angles C4'-P-C4' energy: -122.013 flat angles P-C4'-P energy: -77.161 tors. eta vs tors. theta energy: -164.879 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -1992.776183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.776183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.491194 (E_RNA) where: Base-Base interactions energy: -1429.511 where: short stacking energy: -599.768 Base-Backbone interact. energy: -3.588 local terms energy: -574.391948 where: bonds (distance) C4'-P energy: -109.488 bonds (distance) P-C4' energy: -102.340 flat angles C4'-P-C4' energy: -127.965 flat angles P-C4'-P energy: -87.368 tors. eta vs tors. theta energy: -147.231 Dist. restrs. and SS energy: 14.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -1879.101755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.101755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.032020 (E_RNA) where: Base-Base interactions energy: -1363.074 where: short stacking energy: -579.170 Base-Backbone interact. energy: -4.886 local terms energy: -524.071777 where: bonds (distance) C4'-P energy: -96.596 bonds (distance) P-C4' energy: -85.611 flat angles C4'-P-C4' energy: -122.920 flat angles P-C4'-P energy: -72.595 tors. eta vs tors. theta energy: -146.350 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -1834.332522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.332522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.538934 (E_RNA) where: Base-Base interactions energy: -1352.737 where: short stacking energy: -555.970 Base-Backbone interact. energy: -3.079 local terms energy: -489.723776 where: bonds (distance) C4'-P energy: -107.067 bonds (distance) P-C4' energy: -86.937 flat angles C4'-P-C4' energy: -106.337 flat angles P-C4'-P energy: -61.270 tors. eta vs tors. theta energy: -128.114 Dist. restrs. and SS energy: 11.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -1682.409413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.409413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.971797 (E_RNA) where: Base-Base interactions energy: -1184.880 where: short stacking energy: -508.991 Base-Backbone interact. energy: -1.074 local terms energy: -509.018106 where: bonds (distance) C4'-P energy: -92.825 bonds (distance) P-C4' energy: -97.843 flat angles C4'-P-C4' energy: -113.878 flat angles P-C4'-P energy: -76.369 tors. eta vs tors. theta energy: -128.102 Dist. restrs. and SS energy: 12.562 (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: 1 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -1561.827303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.827303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.682775 (E_RNA) where: Base-Base interactions energy: -1140.648 where: short stacking energy: -486.093 Base-Backbone interact. energy: 0.388 local terms energy: -446.422609 where: bonds (distance) C4'-P energy: -75.278 bonds (distance) P-C4' energy: -92.625 flat angles C4'-P-C4' energy: -101.666 flat angles P-C4'-P energy: -58.079 tors. eta vs tors. theta energy: -118.774 Dist. restrs. and SS energy: 24.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -1353.619234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.619234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.974437 (E_RNA) where: Base-Base interactions energy: -968.993 where: short stacking energy: -400.742 Base-Backbone interact. energy: -0.134 local terms energy: -403.847629 where: bonds (distance) C4'-P energy: -70.355 bonds (distance) P-C4' energy: -87.199 flat angles C4'-P-C4' energy: -102.037 flat angles P-C4'-P energy: -68.960 tors. eta vs tors. theta energy: -75.297 Dist. restrs. and SS energy: 19.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1357.008471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.008471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.418195 (E_RNA) where: Base-Base interactions energy: -959.780 where: short stacking energy: -407.252 Base-Backbone interact. energy: 0.213 local terms energy: -421.850989 where: bonds (distance) C4'-P energy: -95.344 bonds (distance) P-C4' energy: -93.463 flat angles C4'-P-C4' energy: -80.745 flat angles P-C4'-P energy: -58.236 tors. eta vs tors. theta energy: -94.063 Dist. restrs. and SS energy: 24.410 (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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2022.369787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.369787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.243770 (E_RNA) where: Base-Base interactions energy: -1443.172 where: short stacking energy: -634.199 Base-Backbone interact. energy: -0.876 local terms energy: -582.195205 where: bonds (distance) C4'-P energy: -101.679 bonds (distance) P-C4' energy: -112.796 flat angles C4'-P-C4' energy: -127.138 flat angles P-C4'-P energy: -83.573 tors. eta vs tors. theta energy: -157.010 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -1987.252577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.252577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.076171 (E_RNA) where: Base-Base interactions energy: -1454.382 where: short stacking energy: -615.458 Base-Backbone interact. energy: -3.607 local terms energy: -543.087684 where: bonds (distance) C4'-P energy: -96.448 bonds (distance) P-C4' energy: -108.193 flat angles C4'-P-C4' energy: -113.976 flat angles P-C4'-P energy: -74.850 tors. eta vs tors. theta energy: -149.620 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -1899.357695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.357695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.043802 (E_RNA) where: Base-Base interactions energy: -1339.593 where: short stacking energy: -572.164 Base-Backbone interact. energy: 0.308 local terms energy: -570.758903 where: bonds (distance) C4'-P energy: -104.331 bonds (distance) P-C4' energy: -115.877 flat angles C4'-P-C4' energy: -115.508 flat angles P-C4'-P energy: -83.349 tors. eta vs tors. theta energy: -151.694 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: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -1863.745884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.745884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.743748 (E_RNA) where: Base-Base interactions energy: -1364.849 where: short stacking energy: -546.937 Base-Backbone interact. energy: -1.625 local terms energy: -507.269024 where: bonds (distance) C4'-P energy: -99.222 bonds (distance) P-C4' energy: -100.033 flat angles C4'-P-C4' energy: -106.390 flat angles P-C4'-P energy: -71.783 tors. eta vs tors. theta energy: -129.842 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: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -1651.691005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.691005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.320330 (E_RNA) where: Base-Base interactions energy: -1174.101 where: short stacking energy: -499.519 Base-Backbone interact. energy: 0.998 local terms energy: -489.216814 where: bonds (distance) C4'-P energy: -78.638 bonds (distance) P-C4' energy: -97.110 flat angles C4'-P-C4' energy: -107.566 flat angles P-C4'-P energy: -71.156 tors. eta vs tors. theta energy: -134.747 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -1570.307604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.307604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.457976 (E_RNA) where: Base-Base interactions energy: -1130.609 where: short stacking energy: -472.689 Base-Backbone interact. energy: 7.030 local terms energy: -470.879468 where: bonds (distance) C4'-P energy: -73.777 bonds (distance) P-C4' energy: -103.337 flat angles C4'-P-C4' energy: -105.500 flat angles P-C4'-P energy: -64.788 tors. eta vs tors. theta energy: -123.477 Dist. restrs. and SS energy: 24.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -1395.856243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.856243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.596930 (E_RNA) where: Base-Base interactions energy: -1007.494 where: short stacking energy: -451.693 Base-Backbone interact. energy: 1.511 local terms energy: -409.614198 where: bonds (distance) C4'-P energy: -80.475 bonds (distance) P-C4' energy: -82.273 flat angles C4'-P-C4' energy: -89.295 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -98.094 Dist. restrs. and SS energy: 19.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1314.509167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.509167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.084165 (E_RNA) where: Base-Base interactions energy: -953.247 where: short stacking energy: -378.533 Base-Backbone interact. energy: -2.818 local terms energy: -375.019240 where: bonds (distance) C4'-P energy: -76.151 bonds (distance) P-C4' energy: -76.691 flat angles C4'-P-C4' energy: -95.441 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -80.355 Dist. restrs. and SS energy: 16.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2036.348400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.348400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.221932 (E_RNA) where: Base-Base interactions energy: -1488.079 where: short stacking energy: -648.823 Base-Backbone interact. energy: -3.221 local terms energy: -548.922600 where: bonds (distance) C4'-P energy: -102.398 bonds (distance) P-C4' energy: -110.848 flat angles C4'-P-C4' energy: -111.590 flat angles P-C4'-P energy: -70.094 tors. eta vs tors. theta energy: -153.993 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -1965.364082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.364082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.759176 (E_RNA) where: Base-Base interactions energy: -1416.350 where: short stacking energy: -587.636 Base-Backbone interact. energy: -0.831 local terms energy: -560.578715 where: bonds (distance) C4'-P energy: -99.306 bonds (distance) P-C4' energy: -111.536 flat angles C4'-P-C4' energy: -115.911 flat angles P-C4'-P energy: -82.526 tors. eta vs tors. theta energy: -151.300 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -1860.033078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.033078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.558288 (E_RNA) where: Base-Base interactions energy: -1322.978 where: short stacking energy: -558.983 Base-Backbone interact. energy: -3.071 local terms energy: -548.509245 where: bonds (distance) C4'-P energy: -88.528 bonds (distance) P-C4' energy: -116.800 flat angles C4'-P-C4' energy: -125.029 flat angles P-C4'-P energy: -65.990 tors. eta vs tors. theta energy: -152.162 Dist. restrs. and SS energy: 14.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -1883.360223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.360223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.097156 (E_RNA) where: Base-Base interactions energy: -1386.559 where: short stacking energy: -551.963 Base-Backbone interact. energy: -0.475 local terms energy: -505.063732 where: bonds (distance) C4'-P energy: -102.652 bonds (distance) P-C4' energy: -95.203 flat angles C4'-P-C4' energy: -106.752 flat angles P-C4'-P energy: -67.140 tors. eta vs tors. theta energy: -133.317 Dist. restrs. and SS energy: 8.737 (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: 4 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -1677.087407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.087407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.372084 (E_RNA) where: Base-Base interactions energy: -1188.059 where: short stacking energy: -515.735 Base-Backbone interact. energy: -0.041 local terms energy: -502.271986 where: bonds (distance) C4'-P energy: -100.198 bonds (distance) P-C4' energy: -86.322 flat angles C4'-P-C4' energy: -113.014 flat angles P-C4'-P energy: -73.811 tors. eta vs tors. theta energy: -128.927 Dist. restrs. and SS energy: 13.285 (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: 1 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -1550.085850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.085850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.004706 (E_RNA) where: Base-Base interactions energy: -1111.845 where: short stacking energy: -467.089 Base-Backbone interact. energy: -2.690 local terms energy: -460.469164 where: bonds (distance) C4'-P energy: -78.435 bonds (distance) P-C4' energy: -104.329 flat angles C4'-P-C4' energy: -101.714 flat angles P-C4'-P energy: -52.587 tors. eta vs tors. theta energy: -123.404 Dist. restrs. and SS energy: 24.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -1373.129696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.129696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.135593 (E_RNA) where: Base-Base interactions energy: -936.746 where: short stacking energy: -400.369 Base-Backbone interact. energy: -3.581 local terms energy: -447.809528 where: bonds (distance) C4'-P energy: -94.470 bonds (distance) P-C4' energy: -101.192 flat angles C4'-P-C4' energy: -100.162 flat angles P-C4'-P energy: -54.768 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: 15.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1301.295506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.295506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.514707 (E_RNA) where: Base-Base interactions energy: -918.732 where: short stacking energy: -363.621 Base-Backbone interact. energy: -2.976 local terms energy: -393.806244 where: bonds (distance) C4'-P energy: -85.297 bonds (distance) P-C4' energy: -79.022 flat angles C4'-P-C4' energy: -93.356 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -82.959 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2045.825482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.825482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.477796 (E_RNA) where: Base-Base interactions energy: -1451.606 where: short stacking energy: -614.280 Base-Backbone interact. energy: -3.355 local terms energy: -595.516594 where: bonds (distance) C4'-P energy: -114.012 bonds (distance) P-C4' energy: -117.366 flat angles C4'-P-C4' energy: -123.274 flat angles P-C4'-P energy: -80.092 tors. eta vs tors. theta energy: -160.773 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: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -1952.612146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.612146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.017830 (E_RNA) where: Base-Base interactions energy: -1408.799 where: short stacking energy: -579.033 Base-Backbone interact. energy: -3.032 local terms energy: -556.186796 where: bonds (distance) C4'-P energy: -91.682 bonds (distance) P-C4' energy: -104.553 flat angles C4'-P-C4' energy: -126.164 flat angles P-C4'-P energy: -78.614 tors. eta vs tors. theta energy: -155.174 Dist. restrs. and SS energy: 15.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -1896.602328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.602328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.123852 (E_RNA) where: Base-Base interactions energy: -1396.329 where: short stacking energy: -549.741 Base-Backbone interact. energy: -2.309 local terms energy: -508.485094 where: bonds (distance) C4'-P energy: -94.168 bonds (distance) P-C4' energy: -95.233 flat angles C4'-P-C4' energy: -107.911 flat angles P-C4'-P energy: -76.353 tors. eta vs tors. theta energy: -134.819 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -1859.347601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.347601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.131982 (E_RNA) where: Base-Base interactions energy: -1332.422 where: short stacking energy: -556.362 Base-Backbone interact. energy: -2.947 local terms energy: -540.763187 where: bonds (distance) C4'-P energy: -95.461 bonds (distance) P-C4' energy: -88.142 flat angles C4'-P-C4' energy: -123.116 flat angles P-C4'-P energy: -74.065 tors. eta vs tors. theta energy: -159.980 Dist. restrs. and SS energy: 16.784 (S_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: 346 Temperature: 1.157143 Total energy: -1632.900473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.900473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.509064 (E_RNA) where: Base-Base interactions energy: -1173.192 where: short stacking energy: -501.600 Base-Backbone interact. energy: -2.596 local terms energy: -475.720670 where: bonds (distance) C4'-P energy: -82.680 bonds (distance) P-C4' energy: -90.057 flat angles C4'-P-C4' energy: -104.149 flat angles P-C4'-P energy: -70.521 tors. eta vs tors. theta energy: -128.314 Dist. restrs. and SS energy: 18.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -1517.161793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.643955 (E_RNA) where: Base-Base interactions energy: -1097.039 where: short stacking energy: -460.250 Base-Backbone interact. energy: 1.265 local terms energy: -444.869389 where: bonds (distance) C4'-P energy: -83.622 bonds (distance) P-C4' energy: -91.276 flat angles C4'-P-C4' energy: -108.571 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -107.607 Dist. restrs. and SS energy: 23.482 (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: 3 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -1340.823687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.823687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.981865 (E_RNA) where: Base-Base interactions energy: -954.431 where: short stacking energy: -409.764 Base-Backbone interact. energy: 1.985 local terms energy: -409.536128 where: bonds (distance) C4'-P energy: -71.710 bonds (distance) P-C4' energy: -100.390 flat angles C4'-P-C4' energy: -97.799 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 21.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1293.861357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.861357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.340684 (E_RNA) where: Base-Base interactions energy: -934.349 where: short stacking energy: -384.768 Base-Backbone interact. energy: -2.415 local terms energy: -374.577378 where: bonds (distance) C4'-P energy: -84.006 bonds (distance) P-C4' energy: -80.396 flat angles C4'-P-C4' energy: -84.683 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -77.668 Dist. restrs. and SS energy: 17.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2045.753751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.753751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.599653 (E_RNA) where: Base-Base interactions energy: -1485.040 where: short stacking energy: -600.901 Base-Backbone interact. energy: -2.619 local terms energy: -562.940767 where: bonds (distance) C4'-P energy: -100.321 bonds (distance) P-C4' energy: -111.742 flat angles C4'-P-C4' energy: -116.325 flat angles P-C4'-P energy: -77.623 tors. eta vs tors. theta energy: -156.929 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -1945.342708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.342708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.328437 (E_RNA) where: Base-Base interactions energy: -1422.855 where: short stacking energy: -593.060 Base-Backbone interact. energy: -3.411 local terms energy: -535.062601 where: bonds (distance) C4'-P energy: -96.180 bonds (distance) P-C4' energy: -100.966 flat angles C4'-P-C4' energy: -116.080 flat angles P-C4'-P energy: -70.732 tors. eta vs tors. theta energy: -151.105 Dist. restrs. and SS energy: 15.986 (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: 7 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -1890.507333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.507333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.967484 (E_RNA) where: Base-Base interactions energy: -1382.582 where: short stacking energy: -543.796 Base-Backbone interact. energy: 1.478 local terms energy: -521.863697 where: bonds (distance) C4'-P energy: -110.690 bonds (distance) P-C4' energy: -95.066 flat angles C4'-P-C4' energy: -119.314 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -124.387 Dist. restrs. and SS energy: 12.460 (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: 8 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -1810.820226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.820226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.032739 (E_RNA) where: Base-Base interactions energy: -1299.631 where: short stacking energy: -565.000 Base-Backbone interact. energy: -1.639 local terms energy: -525.762282 where: bonds (distance) C4'-P energy: -93.701 bonds (distance) P-C4' energy: -111.164 flat angles C4'-P-C4' energy: -113.315 flat angles P-C4'-P energy: -64.485 tors. eta vs tors. theta energy: -143.097 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -1608.210500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.210500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.202384 (E_RNA) where: Base-Base interactions energy: -1158.940 where: short stacking energy: -501.301 Base-Backbone interact. energy: 2.049 local terms energy: -467.310618 where: bonds (distance) C4'-P energy: -86.840 bonds (distance) P-C4' energy: -95.558 flat angles C4'-P-C4' energy: -107.620 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -126.972 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -1503.087930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.087930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.946583 (E_RNA) where: Base-Base interactions energy: -1110.437 where: short stacking energy: -479.070 Base-Backbone interact. energy: -4.364 local terms energy: -418.145832 where: bonds (distance) C4'-P energy: -84.043 bonds (distance) P-C4' energy: -80.121 flat angles C4'-P-C4' energy: -88.888 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -113.125 Dist. restrs. and SS energy: 29.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -1332.473822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.473822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.450345 (E_RNA) where: Base-Base interactions energy: -962.426 where: short stacking energy: -402.725 Base-Backbone interact. energy: -2.995 local terms energy: -382.029332 where: bonds (distance) C4'-P energy: -90.625 bonds (distance) P-C4' energy: -80.807 flat angles C4'-P-C4' energy: -86.503 flat angles P-C4'-P energy: -50.843 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 14.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1336.752487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.752487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.803125 (E_RNA) where: Base-Base interactions energy: -931.055 where: short stacking energy: -391.712 Base-Backbone interact. energy: -2.876 local terms energy: -423.872388 where: bonds (distance) C4'-P energy: -91.561 bonds (distance) P-C4' energy: -92.847 flat angles C4'-P-C4' energy: -95.987 flat angles P-C4'-P energy: -64.677 tors. eta vs tors. theta energy: -78.799 Dist. restrs. and SS energy: 21.051 (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: 348 Temperature: 0.900000 Total energy: -2070.907652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.907652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.192726 (E_RNA) where: Base-Base interactions energy: -1486.404 where: short stacking energy: -610.195 Base-Backbone interact. energy: -4.817 local terms energy: -586.971399 where: bonds (distance) C4'-P energy: -123.729 bonds (distance) P-C4' energy: -102.484 flat angles C4'-P-C4' energy: -118.135 flat angles P-C4'-P energy: -89.171 tors. eta vs tors. theta energy: -153.452 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -1971.052879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.052879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.628158 (E_RNA) where: Base-Base interactions energy: -1426.201 where: short stacking energy: -582.369 Base-Backbone interact. energy: -1.852 local terms energy: -558.574677 where: bonds (distance) C4'-P energy: -104.202 bonds (distance) P-C4' energy: -107.099 flat angles C4'-P-C4' energy: -125.790 flat angles P-C4'-P energy: -74.342 tors. eta vs tors. theta energy: -147.142 Dist. restrs. and SS energy: 15.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -1846.770350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.770350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.629723 (E_RNA) where: Base-Base interactions energy: -1335.640 where: short stacking energy: -536.881 Base-Backbone interact. energy: 2.022 local terms energy: -527.011047 where: bonds (distance) C4'-P energy: -99.305 bonds (distance) P-C4' energy: -120.302 flat angles C4'-P-C4' energy: -123.534 flat angles P-C4'-P energy: -67.198 tors. eta vs tors. theta energy: -116.671 Dist. restrs. and SS energy: 13.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -1837.303675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.303675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.793284 (E_RNA) where: Base-Base interactions energy: -1296.735 where: short stacking energy: -556.862 Base-Backbone interact. energy: -1.708 local terms energy: -552.350266 where: bonds (distance) C4'-P energy: -93.825 bonds (distance) P-C4' energy: -111.972 flat angles C4'-P-C4' energy: -125.152 flat angles P-C4'-P energy: -76.505 tors. eta vs tors. theta energy: -144.896 Dist. restrs. and SS energy: 13.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -1570.694127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.694127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.094941 (E_RNA) where: Base-Base interactions energy: -1133.758 where: short stacking energy: -474.217 Base-Backbone interact. energy: -3.402 local terms energy: -461.935334 where: bonds (distance) C4'-P energy: -95.506 bonds (distance) P-C4' energy: -101.659 flat angles C4'-P-C4' energy: -100.461 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -108.838 Dist. restrs. and SS energy: 28.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -1551.490651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.490651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.317355 (E_RNA) where: Base-Base interactions energy: -1098.766 where: short stacking energy: -465.829 Base-Backbone interact. energy: -1.001 local terms energy: -484.550730 where: bonds (distance) C4'-P energy: -97.177 bonds (distance) P-C4' energy: -104.499 flat angles C4'-P-C4' energy: -103.648 flat angles P-C4'-P energy: -57.997 tors. eta vs tors. theta energy: -121.229 Dist. restrs. and SS energy: 32.827 (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: 2 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -1368.138639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.138639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.595206 (E_RNA) where: Base-Base interactions energy: -986.602 where: short stacking energy: -423.090 Base-Backbone interact. energy: -3.014 local terms energy: -406.979035 where: bonds (distance) C4'-P energy: -76.535 bonds (distance) P-C4' energy: -87.249 flat angles C4'-P-C4' energy: -87.874 flat angles P-C4'-P energy: -58.328 tors. eta vs tors. theta energy: -96.993 Dist. restrs. and SS energy: 28.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1259.911309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.911309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.395034 (E_RNA) where: Base-Base interactions energy: -907.270 where: short stacking energy: -366.878 Base-Backbone interact. energy: 0.892 local terms energy: -375.017003 where: bonds (distance) C4'-P energy: -79.911 bonds (distance) P-C4' energy: -79.388 flat angles C4'-P-C4' energy: -90.237 flat angles P-C4'-P energy: -61.953 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 21.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2056.960071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.960071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.839852 (E_RNA) where: Base-Base interactions energy: -1488.100 where: short stacking energy: -619.853 Base-Backbone interact. energy: -3.935 local terms energy: -571.805113 where: bonds (distance) C4'-P energy: -116.564 bonds (distance) P-C4' energy: -103.481 flat angles C4'-P-C4' energy: -116.331 flat angles P-C4'-P energy: -82.969 tors. eta vs tors. theta energy: -152.461 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: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -1933.862891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.862891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.539415 (E_RNA) where: Base-Base interactions energy: -1407.620 where: short stacking energy: -561.048 Base-Backbone interact. energy: 2.598 local terms energy: -542.517040 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -104.278 flat angles C4'-P-C4' energy: -111.811 flat angles P-C4'-P energy: -77.341 tors. eta vs tors. theta energy: -147.071 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -1823.956193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.956193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.871389 (E_RNA) where: Base-Base interactions energy: -1319.733 where: short stacking energy: -528.738 Base-Backbone interact. energy: -0.494 local terms energy: -513.643915 where: bonds (distance) C4'-P energy: -88.186 bonds (distance) P-C4' energy: -110.921 flat angles C4'-P-C4' energy: -122.185 flat angles P-C4'-P energy: -67.753 tors. eta vs tors. theta energy: -124.598 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -1816.625396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.625396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.038302 (E_RNA) where: Base-Base interactions energy: -1276.260 where: short stacking energy: -542.040 Base-Backbone interact. energy: 1.569 local terms energy: -551.347353 where: bonds (distance) C4'-P energy: -97.076 bonds (distance) P-C4' energy: -105.724 flat angles C4'-P-C4' energy: -129.510 flat angles P-C4'-P energy: -76.835 tors. eta vs tors. theta energy: -142.202 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -1632.374265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.374265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.606873 (E_RNA) where: Base-Base interactions energy: -1163.748 where: short stacking energy: -489.938 Base-Backbone interact. energy: -1.093 local terms energy: -486.765585 where: bonds (distance) C4'-P energy: -103.378 bonds (distance) P-C4' energy: -73.129 flat angles C4'-P-C4' energy: -110.411 flat angles P-C4'-P energy: -78.457 tors. eta vs tors. theta energy: -121.390 Dist. restrs. and SS energy: 19.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -1599.053043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.053043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.210427 (E_RNA) where: Base-Base interactions energy: -1147.729 where: short stacking energy: -500.478 Base-Backbone interact. energy: -1.001 local terms energy: -475.479930 where: bonds (distance) C4'-P energy: -91.101 bonds (distance) P-C4' energy: -85.552 flat angles C4'-P-C4' energy: -113.118 flat angles P-C4'-P energy: -62.231 tors. eta vs tors. theta energy: -123.478 Dist. restrs. and SS energy: 25.157 (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: 2 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -1319.021684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.021684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.277898 (E_RNA) where: Base-Base interactions energy: -919.645 where: short stacking energy: -387.035 Base-Backbone interact. energy: 0.077 local terms energy: -422.709689 where: bonds (distance) C4'-P energy: -101.513 bonds (distance) P-C4' energy: -97.024 flat angles C4'-P-C4' energy: -85.004 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 23.256 (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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1334.470260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.470260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.255609 (E_RNA) where: Base-Base interactions energy: -943.579 where: short stacking energy: -387.721 Base-Backbone interact. energy: -1.225 local terms energy: -407.452127 where: bonds (distance) C4'-P energy: -80.768 bonds (distance) P-C4' energy: -84.038 flat angles C4'-P-C4' energy: -108.043 flat angles P-C4'-P energy: -46.234 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: 17.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2069.467305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.467305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.324207 (E_RNA) where: Base-Base interactions energy: -1473.230 where: short stacking energy: -628.564 Base-Backbone interact. energy: -2.655 local terms energy: -602.438321 where: bonds (distance) C4'-P energy: -109.904 bonds (distance) P-C4' energy: -120.232 flat angles C4'-P-C4' energy: -129.521 flat angles P-C4'-P energy: -85.674 tors. eta vs tors. theta energy: -157.107 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -1996.528311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.528311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.193197 (E_RNA) where: Base-Base interactions energy: -1456.422 where: short stacking energy: -583.348 Base-Backbone interact. energy: -4.260 local terms energy: -549.511960 where: bonds (distance) C4'-P energy: -111.297 bonds (distance) P-C4' energy: -97.706 flat angles C4'-P-C4' energy: -119.334 flat angles P-C4'-P energy: -73.579 tors. eta vs tors. theta energy: -147.597 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -1874.133838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.133838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.138388 (E_RNA) where: Base-Base interactions energy: -1346.291 where: short stacking energy: -552.002 Base-Backbone interact. energy: -2.330 local terms energy: -535.517044 where: bonds (distance) C4'-P energy: -81.325 bonds (distance) P-C4' energy: -120.278 flat angles C4'-P-C4' energy: -111.944 flat angles P-C4'-P energy: -84.746 tors. eta vs tors. theta energy: -137.224 Dist. restrs. and SS energy: 10.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -1777.099146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.099146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.967413 (E_RNA) where: Base-Base interactions energy: -1318.768 where: short stacking energy: -532.512 Base-Backbone interact. energy: -0.501 local terms energy: -467.698011 where: bonds (distance) C4'-P energy: -83.555 bonds (distance) P-C4' energy: -89.637 flat angles C4'-P-C4' energy: -105.072 flat angles P-C4'-P energy: -64.905 tors. eta vs tors. theta energy: -124.529 Dist. restrs. and SS energy: 9.868 (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: 4 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -1650.355786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.355786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.197080 (E_RNA) where: Base-Base interactions energy: -1181.075 where: short stacking energy: -492.648 Base-Backbone interact. energy: -1.288 local terms energy: -488.834060 where: bonds (distance) C4'-P energy: -96.857 bonds (distance) P-C4' energy: -102.240 flat angles C4'-P-C4' energy: -112.424 flat angles P-C4'-P energy: -59.520 tors. eta vs tors. theta energy: -117.793 Dist. restrs. and SS energy: 20.841 (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: 1 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -1572.495155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.495155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.975564 (E_RNA) where: Base-Base interactions energy: -1139.826 where: short stacking energy: -478.435 Base-Backbone interact. energy: -1.452 local terms energy: -460.697841 where: bonds (distance) C4'-P energy: -72.029 bonds (distance) P-C4' energy: -92.155 flat angles C4'-P-C4' energy: -112.859 flat angles P-C4'-P energy: -66.535 tors. eta vs tors. theta energy: -117.119 Dist. restrs. and SS energy: 29.480 (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: 3 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -1333.098856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.098856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.719964 (E_RNA) where: Base-Base interactions energy: -960.291 where: short stacking energy: -386.735 Base-Backbone interact. energy: -0.077 local terms energy: -385.352585 where: bonds (distance) C4'-P energy: -84.149 bonds (distance) P-C4' energy: -83.157 flat angles C4'-P-C4' energy: -101.911 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 12.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1277.121849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.121849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.467103 (E_RNA) where: Base-Base interactions energy: -916.300 where: short stacking energy: -372.627 Base-Backbone interact. energy: 4.040 local terms energy: -389.207088 where: bonds (distance) C4'-P energy: -74.556 bonds (distance) P-C4' energy: -94.420 flat angles C4'-P-C4' energy: -93.999 flat angles P-C4'-P energy: -55.891 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 24.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2066.944073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.944073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.005830 (E_RNA) where: Base-Base interactions energy: -1476.838 where: short stacking energy: -616.882 Base-Backbone interact. energy: -0.678 local terms energy: -595.490372 where: bonds (distance) C4'-P energy: -111.886 bonds (distance) P-C4' energy: -116.020 flat angles C4'-P-C4' energy: -124.242 flat angles P-C4'-P energy: -83.134 tors. eta vs tors. theta energy: -160.208 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: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -1940.770913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.770913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.762026 (E_RNA) where: Base-Base interactions energy: -1441.158 where: short stacking energy: -587.409 Base-Backbone interact. energy: -3.646 local terms energy: -512.957825 where: bonds (distance) C4'-P energy: -92.132 bonds (distance) P-C4' energy: -102.710 flat angles C4'-P-C4' energy: -123.948 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -139.903 Dist. restrs. and SS energy: 16.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -1886.778190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.778190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.942599 (E_RNA) where: Base-Base interactions energy: -1356.907 where: short stacking energy: -567.375 Base-Backbone interact. energy: -2.780 local terms energy: -541.255387 where: bonds (distance) C4'-P energy: -91.821 bonds (distance) P-C4' energy: -112.425 flat angles C4'-P-C4' energy: -123.374 flat angles P-C4'-P energy: -75.502 tors. eta vs tors. theta energy: -138.134 Dist. restrs. and SS energy: 14.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -1832.210834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.210834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.358483 (E_RNA) where: Base-Base interactions energy: -1336.758 where: short stacking energy: -533.513 Base-Backbone interact. energy: 2.783 local terms energy: -509.383536 where: bonds (distance) C4'-P energy: -95.759 bonds (distance) P-C4' energy: -96.757 flat angles C4'-P-C4' energy: -115.066 flat angles P-C4'-P energy: -72.663 tors. eta vs tors. theta energy: -129.138 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: 4 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -1623.406367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.406367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.763076 (E_RNA) where: Base-Base interactions energy: -1163.142 where: short stacking energy: -495.665 Base-Backbone interact. energy: -0.632 local terms energy: -473.989579 where: bonds (distance) C4'-P energy: -88.968 bonds (distance) P-C4' energy: -89.978 flat angles C4'-P-C4' energy: -101.088 flat angles P-C4'-P energy: -73.759 tors. eta vs tors. theta energy: -120.196 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -1547.801287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.801287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.000251 (E_RNA) where: Base-Base interactions energy: -1084.639 where: short stacking energy: -459.676 Base-Backbone interact. energy: -1.105 local terms energy: -489.256506 where: bonds (distance) C4'-P energy: -94.167 bonds (distance) P-C4' energy: -111.277 flat angles C4'-P-C4' energy: -104.253 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -114.621 Dist. restrs. and SS energy: 27.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -1371.805630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.805630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.720524 (E_RNA) where: Base-Base interactions energy: -1001.916 where: short stacking energy: -400.263 Base-Backbone interact. energy: -2.355 local terms energy: -382.449710 where: bonds (distance) C4'-P energy: -76.122 bonds (distance) P-C4' energy: -93.249 flat angles C4'-P-C4' energy: -81.722 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -78.998 Dist. restrs. and SS energy: 14.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1337.003914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.003914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.736126 (E_RNA) where: Base-Base interactions energy: -984.367 where: short stacking energy: -391.640 Base-Backbone interact. energy: -3.342 local terms energy: -371.026191 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -73.736 flat angles C4'-P-C4' energy: -72.917 flat angles P-C4'-P energy: -64.036 tors. eta vs tors. theta energy: -76.001 Dist. restrs. and SS energy: 21.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2066.251566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.858962 (E_RNA) where: Base-Base interactions energy: -1506.537 where: short stacking energy: -643.005 Base-Backbone interact. energy: -2.820 local terms energy: -561.502031 where: bonds (distance) C4'-P energy: -109.174 bonds (distance) P-C4' energy: -106.115 flat angles C4'-P-C4' energy: -120.180 flat angles P-C4'-P energy: -73.158 tors. eta vs tors. theta energy: -152.876 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -1956.973662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.973662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.890806 (E_RNA) where: Base-Base interactions energy: -1427.256 where: short stacking energy: -588.530 Base-Backbone interact. energy: 2.970 local terms energy: -548.604870 where: bonds (distance) C4'-P energy: -109.780 bonds (distance) P-C4' energy: -106.090 flat angles C4'-P-C4' energy: -118.842 flat angles P-C4'-P energy: -68.249 tors. eta vs tors. theta energy: -145.644 Dist. restrs. and SS energy: 15.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -1888.856114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.856114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.541993 (E_RNA) where: Base-Base interactions energy: -1331.231 where: short stacking energy: -564.421 Base-Backbone interact. energy: -1.292 local terms energy: -572.019463 where: bonds (distance) C4'-P energy: -115.026 bonds (distance) P-C4' energy: -101.395 flat angles C4'-P-C4' energy: -128.562 flat angles P-C4'-P energy: -83.487 tors. eta vs tors. theta energy: -143.549 Dist. restrs. and SS energy: 15.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -1803.750484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.750484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.942918 (E_RNA) where: Base-Base interactions energy: -1311.761 where: short stacking energy: -527.069 Base-Backbone interact. energy: 0.400 local terms energy: -504.582286 where: bonds (distance) C4'-P energy: -108.638 bonds (distance) P-C4' energy: -101.614 flat angles C4'-P-C4' energy: -111.825 flat angles P-C4'-P energy: -58.960 tors. eta vs tors. theta energy: -123.544 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -1662.096365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.096365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.144782 (E_RNA) where: Base-Base interactions energy: -1173.615 where: short stacking energy: -491.718 Base-Backbone interact. energy: -1.757 local terms energy: -499.772804 where: bonds (distance) C4'-P energy: -87.009 bonds (distance) P-C4' energy: -99.826 flat angles C4'-P-C4' energy: -119.822 flat angles P-C4'-P energy: -69.936 tors. eta vs tors. theta energy: -123.180 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -1572.537200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.537200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.890713 (E_RNA) where: Base-Base interactions energy: -1153.324 where: short stacking energy: -502.092 Base-Backbone interact. energy: 3.240 local terms energy: -452.806549 where: bonds (distance) C4'-P energy: -98.825 bonds (distance) P-C4' energy: -65.150 flat angles C4'-P-C4' energy: -122.786 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -123.135 Dist. restrs. and SS energy: 30.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -1385.479853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.479853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.670899 (E_RNA) where: Base-Base interactions energy: -1001.474 where: short stacking energy: -401.287 Base-Backbone interact. energy: -1.623 local terms energy: -403.574240 where: bonds (distance) C4'-P energy: -81.132 bonds (distance) P-C4' energy: -79.353 flat angles C4'-P-C4' energy: -103.233 flat angles P-C4'-P energy: -68.825 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 21.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1344.784846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.784846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.441086 (E_RNA) where: Base-Base interactions energy: -924.267 where: short stacking energy: -398.709 Base-Backbone interact. energy: -1.964 local terms energy: -431.209914 where: bonds (distance) C4'-P energy: -97.872 bonds (distance) P-C4' energy: -81.057 flat angles C4'-P-C4' energy: -109.361 flat angles P-C4'-P energy: -53.722 tors. eta vs tors. theta energy: -89.199 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2051.473203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.473203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.087491 (E_RNA) where: Base-Base interactions energy: -1468.006 where: short stacking energy: -640.802 Base-Backbone interact. energy: -2.299 local terms energy: -586.782436 where: bonds (distance) C4'-P energy: -113.853 bonds (distance) P-C4' energy: -111.164 flat angles C4'-P-C4' energy: -118.954 flat angles P-C4'-P energy: -82.901 tors. eta vs tors. theta energy: -159.910 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -1974.563805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.563805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.792279 (E_RNA) where: Base-Base interactions energy: -1428.522 where: short stacking energy: -590.266 Base-Backbone interact. energy: -3.086 local terms energy: -560.184323 where: bonds (distance) C4'-P energy: -119.654 bonds (distance) P-C4' energy: -115.189 flat angles C4'-P-C4' energy: -120.886 flat angles P-C4'-P energy: -69.185 tors. eta vs tors. theta energy: -135.270 Dist. restrs. and SS energy: 17.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -1891.691490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.691490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.320656 (E_RNA) where: Base-Base interactions energy: -1340.233 where: short stacking energy: -567.687 Base-Backbone interact. energy: -1.601 local terms energy: -565.486200 where: bonds (distance) C4'-P energy: -104.058 bonds (distance) P-C4' energy: -102.400 flat angles C4'-P-C4' energy: -124.599 flat angles P-C4'-P energy: -82.611 tors. eta vs tors. theta energy: -151.818 Dist. restrs. and SS energy: 15.629 (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: 7 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -1772.346047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.346047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.167582 (E_RNA) where: Base-Base interactions energy: -1308.351 where: short stacking energy: -536.571 Base-Backbone interact. energy: 4.255 local terms energy: -487.071702 where: bonds (distance) C4'-P energy: -93.859 bonds (distance) P-C4' energy: -106.782 flat angles C4'-P-C4' energy: -104.549 flat angles P-C4'-P energy: -63.431 tors. eta vs tors. theta energy: -118.451 Dist. restrs. and SS energy: 18.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -1650.681503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.681503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.954193 (E_RNA) where: Base-Base interactions energy: -1141.260 where: short stacking energy: -474.750 Base-Backbone interact. energy: -2.996 local terms energy: -516.698246 where: bonds (distance) C4'-P energy: -96.191 bonds (distance) P-C4' energy: -112.197 flat angles C4'-P-C4' energy: -118.626 flat angles P-C4'-P energy: -75.543 tors. eta vs tors. theta energy: -114.141 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -1573.483006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.483006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.818347 (E_RNA) where: Base-Base interactions energy: -1127.881 where: short stacking energy: -484.627 Base-Backbone interact. energy: -3.486 local terms energy: -466.451564 where: bonds (distance) C4'-P energy: -80.844 bonds (distance) P-C4' energy: -101.253 flat angles C4'-P-C4' energy: -104.250 flat angles P-C4'-P energy: -60.619 tors. eta vs tors. theta energy: -119.485 Dist. restrs. and SS energy: 24.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -1309.228312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.228312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.613338 (E_RNA) where: Base-Base interactions energy: -942.033 where: short stacking energy: -381.968 Base-Backbone interact. energy: -2.364 local terms energy: -392.216279 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -97.116 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -66.834 tors. eta vs tors. theta energy: -81.132 Dist. restrs. and SS energy: 27.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1345.641918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.641918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.335792 (E_RNA) where: Base-Base interactions energy: -956.588 where: short stacking energy: -396.996 Base-Backbone interact. energy: -2.301 local terms energy: -409.446441 where: bonds (distance) C4'-P energy: -89.458 bonds (distance) P-C4' energy: -82.983 flat angles C4'-P-C4' energy: -96.288 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -86.684 Dist. restrs. and SS energy: 22.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2016.502860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.502860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.301484 (E_RNA) where: Base-Base interactions energy: -1454.250 where: short stacking energy: -602.683 Base-Backbone interact. energy: 2.177 local terms energy: -569.227882 where: bonds (distance) C4'-P energy: -103.220 bonds (distance) P-C4' energy: -117.207 flat angles C4'-P-C4' energy: -119.374 flat angles P-C4'-P energy: -79.931 tors. eta vs tors. theta energy: -149.496 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -1907.715724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.715724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.374017 (E_RNA) where: Base-Base interactions energy: -1390.378 where: short stacking energy: -570.535 Base-Backbone interact. energy: -3.020 local terms energy: -525.975404 where: bonds (distance) C4'-P energy: -110.624 bonds (distance) P-C4' energy: -90.554 flat angles C4'-P-C4' energy: -112.881 flat angles P-C4'-P energy: -75.204 tors. eta vs tors. theta energy: -136.712 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -1874.826943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.826943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.363412 (E_RNA) where: Base-Base interactions energy: -1338.756 where: short stacking energy: -560.146 Base-Backbone interact. energy: -0.351 local terms energy: -556.256964 where: bonds (distance) C4'-P energy: -101.955 bonds (distance) P-C4' energy: -112.111 flat angles C4'-P-C4' energy: -126.451 flat angles P-C4'-P energy: -73.554 tors. eta vs tors. theta energy: -142.186 Dist. restrs. and SS energy: 20.536 (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: 7 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -1781.228666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.228666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.659520 (E_RNA) where: Base-Base interactions energy: -1276.697 where: short stacking energy: -521.399 Base-Backbone interact. energy: 0.912 local terms energy: -520.873817 where: bonds (distance) C4'-P energy: -104.562 bonds (distance) P-C4' energy: -106.219 flat angles C4'-P-C4' energy: -113.839 flat angles P-C4'-P energy: -69.271 tors. eta vs tors. theta energy: -126.982 Dist. restrs. and SS energy: 15.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -1606.594930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.594930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.023660 (E_RNA) where: Base-Base interactions energy: -1131.852 where: short stacking energy: -479.896 Base-Backbone interact. energy: -3.063 local terms energy: -491.109357 where: bonds (distance) C4'-P energy: -93.474 bonds (distance) P-C4' energy: -112.349 flat angles C4'-P-C4' energy: -105.505 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -112.379 Dist. restrs. and SS energy: 19.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -1610.242280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.242280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.003859 (E_RNA) where: Base-Base interactions energy: -1133.829 where: short stacking energy: -480.427 Base-Backbone interact. energy: 1.826 local terms energy: -503.001079 where: bonds (distance) C4'-P energy: -93.609 bonds (distance) P-C4' energy: -113.091 flat angles C4'-P-C4' energy: -117.871 flat angles P-C4'-P energy: -66.097 tors. eta vs tors. theta energy: -112.333 Dist. restrs. and SS energy: 24.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -1373.989176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.989176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.680535 (E_RNA) where: Base-Base interactions energy: -979.941 where: short stacking energy: -409.447 Base-Backbone interact. energy: -2.594 local terms energy: -404.145905 where: bonds (distance) C4'-P energy: -68.027 bonds (distance) P-C4' energy: -103.097 flat angles C4'-P-C4' energy: -88.507 flat angles P-C4'-P energy: -56.105 tors. eta vs tors. theta energy: -88.410 Dist. restrs. and SS energy: 12.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1352.034446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.034446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.126194 (E_RNA) where: Base-Base interactions energy: -951.346 where: short stacking energy: -388.434 Base-Backbone interact. energy: -2.984 local terms energy: -422.796050 where: bonds (distance) C4'-P energy: -88.696 bonds (distance) P-C4' energy: -97.234 flat angles C4'-P-C4' energy: -90.321 flat angles P-C4'-P energy: -68.350 tors. eta vs tors. theta energy: -78.194 Dist. restrs. and SS energy: 25.092 (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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2040.482223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.482223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.128346 (E_RNA) where: Base-Base interactions energy: -1454.599 where: short stacking energy: -606.598 Base-Backbone interact. energy: -2.084 local terms energy: -589.445877 where: bonds (distance) C4'-P energy: -112.431 bonds (distance) P-C4' energy: -123.870 flat angles C4'-P-C4' energy: -128.970 flat angles P-C4'-P energy: -77.693 tors. eta vs tors. theta energy: -146.482 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: 5 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -1931.850101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.850101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.838358 (E_RNA) where: Base-Base interactions energy: -1393.811 where: short stacking energy: -583.220 Base-Backbone interact. energy: -2.627 local terms energy: -549.400748 where: bonds (distance) C4'-P energy: -103.498 bonds (distance) P-C4' energy: -111.637 flat angles C4'-P-C4' energy: -123.752 flat angles P-C4'-P energy: -77.188 tors. eta vs tors. theta energy: -133.326 Dist. restrs. and SS energy: 13.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -1876.974397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.974397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.217132 (E_RNA) where: Base-Base interactions energy: -1348.059 where: short stacking energy: -584.735 Base-Backbone interact. energy: 0.459 local terms energy: -540.617158 where: bonds (distance) C4'-P energy: -105.277 bonds (distance) P-C4' energy: -102.006 flat angles C4'-P-C4' energy: -121.277 flat angles P-C4'-P energy: -68.606 tors. eta vs tors. theta energy: -143.452 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -1811.254944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.254944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.370021 (E_RNA) where: Base-Base interactions energy: -1315.979 where: short stacking energy: -547.265 Base-Backbone interact. energy: -1.977 local terms energy: -512.414381 where: bonds (distance) C4'-P energy: -98.122 bonds (distance) P-C4' energy: -99.540 flat angles C4'-P-C4' energy: -118.327 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -135.588 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -1593.830881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.830881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.839752 (E_RNA) where: Base-Base interactions energy: -1132.612 where: short stacking energy: -474.959 Base-Backbone interact. energy: -0.367 local terms energy: -476.861548 where: bonds (distance) C4'-P energy: -91.593 bonds (distance) P-C4' energy: -107.285 flat angles C4'-P-C4' energy: -106.226 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -115.279 Dist. restrs. and SS energy: 16.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -1537.699354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.699354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.068979 (E_RNA) where: Base-Base interactions energy: -1081.703 where: short stacking energy: -449.553 Base-Backbone interact. energy: -0.878 local terms energy: -481.488230 where: bonds (distance) C4'-P energy: -102.985 bonds (distance) P-C4' energy: -99.298 flat angles C4'-P-C4' energy: -94.573 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -118.148 Dist. restrs. and SS energy: 26.370 (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: 3 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -1432.995476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.995476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.182979 (E_RNA) where: Base-Base interactions energy: -1018.701 where: short stacking energy: -425.134 Base-Backbone interact. energy: -2.743 local terms energy: -423.739216 where: bonds (distance) C4'-P energy: -99.580 bonds (distance) P-C4' energy: -73.669 flat angles C4'-P-C4' energy: -99.468 flat angles P-C4'-P energy: -58.288 tors. eta vs tors. theta energy: -92.735 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1303.638664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.638664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.023066 (E_RNA) where: Base-Base interactions energy: -953.916 where: short stacking energy: -404.613 Base-Backbone interact. energy: 1.977 local terms energy: -377.084530 where: bonds (distance) C4'-P energy: -63.057 bonds (distance) P-C4' energy: -88.645 flat angles C4'-P-C4' energy: -84.437 flat angles P-C4'-P energy: -56.267 tors. eta vs tors. theta energy: -84.679 Dist. restrs. and SS energy: 25.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2046.815268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.815268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.057826 (E_RNA) where: Base-Base interactions energy: -1469.234 where: short stacking energy: -632.676 Base-Backbone interact. energy: -1.530 local terms energy: -581.293322 where: bonds (distance) C4'-P energy: -113.349 bonds (distance) P-C4' energy: -121.096 flat angles C4'-P-C4' energy: -119.375 flat angles P-C4'-P energy: -76.329 tors. eta vs tors. theta energy: -151.145 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -1927.842881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.842881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.422056 (E_RNA) where: Base-Base interactions energy: -1392.171 where: short stacking energy: -567.966 Base-Backbone interact. energy: -4.241 local terms energy: -542.010133 where: bonds (distance) C4'-P energy: -107.378 bonds (distance) P-C4' energy: -112.011 flat angles C4'-P-C4' energy: -108.394 flat angles P-C4'-P energy: -73.412 tors. eta vs tors. theta energy: -140.815 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -1910.548805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.548805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.672395 (E_RNA) where: Base-Base interactions energy: -1372.522 where: short stacking energy: -579.822 Base-Backbone interact. energy: -0.592 local terms energy: -547.558349 where: bonds (distance) C4'-P energy: -98.104 bonds (distance) P-C4' energy: -84.257 flat angles C4'-P-C4' energy: -123.908 flat angles P-C4'-P energy: -86.957 tors. eta vs tors. theta energy: -154.333 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -1817.959263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.959263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.714314 (E_RNA) where: Base-Base interactions energy: -1306.382 where: short stacking energy: -523.681 Base-Backbone interact. energy: 2.327 local terms energy: -525.659444 where: bonds (distance) C4'-P energy: -97.950 bonds (distance) P-C4' energy: -121.457 flat angles C4'-P-C4' energy: -126.011 flat angles P-C4'-P energy: -53.622 tors. eta vs tors. theta energy: -126.619 Dist. restrs. and SS energy: 11.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -1612.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.360755 (E_RNA) where: Base-Base interactions energy: -1141.185 where: short stacking energy: -508.797 Base-Backbone interact. energy: 4.303 local terms energy: -490.478240 where: bonds (distance) C4'-P energy: -74.164 bonds (distance) P-C4' energy: -103.122 flat angles C4'-P-C4' energy: -113.197 flat angles P-C4'-P energy: -77.379 tors. eta vs tors. theta energy: -122.615 Dist. restrs. and SS energy: 15.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -1513.602336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.602336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.605159 (E_RNA) where: Base-Base interactions energy: -1093.035 where: short stacking energy: -451.896 Base-Backbone interact. energy: -4.078 local terms energy: -441.491861 where: bonds (distance) C4'-P energy: -95.190 bonds (distance) P-C4' energy: -90.418 flat angles C4'-P-C4' energy: -98.022 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -103.439 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -1376.203935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.203935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.055812 (E_RNA) where: Base-Base interactions energy: -1016.077 where: short stacking energy: -390.132 Base-Backbone interact. energy: -0.388 local terms energy: -383.590765 where: bonds (distance) C4'-P energy: -82.733 bonds (distance) P-C4' energy: -69.657 flat angles C4'-P-C4' energy: -92.616 flat angles P-C4'-P energy: -56.748 tors. eta vs tors. theta energy: -81.837 Dist. restrs. and SS energy: 23.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1301.165267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.165267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.348738 (E_RNA) where: Base-Base interactions energy: -933.990 where: short stacking energy: -400.110 Base-Backbone interact. energy: -0.352 local terms energy: -395.006549 where: bonds (distance) C4'-P energy: -75.045 bonds (distance) P-C4' energy: -87.236 flat angles C4'-P-C4' energy: -101.510 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -77.048 Dist. restrs. and SS energy: 28.183 (S_DIST_RNA) chem. 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: -2034.372269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.372269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.726995 (E_RNA) where: Base-Base interactions energy: -1452.492 where: short stacking energy: -619.224 Base-Backbone interact. energy: -3.535 local terms energy: -584.699444 where: bonds (distance) C4'-P energy: -100.700 bonds (distance) P-C4' energy: -124.837 flat angles C4'-P-C4' energy: -123.559 flat angles P-C4'-P energy: -82.483 tors. eta vs tors. theta energy: -153.120 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -1934.540587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.540587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.007179 (E_RNA) where: Base-Base interactions energy: -1416.110 where: short stacking energy: -579.414 Base-Backbone interact. energy: -1.289 local terms energy: -530.608356 where: bonds (distance) C4'-P energy: -84.654 bonds (distance) P-C4' energy: -109.773 flat angles C4'-P-C4' energy: -121.210 flat angles P-C4'-P energy: -76.484 tors. eta vs tors. theta energy: -138.488 Dist. restrs. and SS energy: 13.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -1932.880378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.880378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.612806 (E_RNA) where: Base-Base interactions energy: -1368.750 where: short stacking energy: -591.021 Base-Backbone interact. energy: -1.368 local terms energy: -571.495178 where: bonds (distance) C4'-P energy: -101.745 bonds (distance) P-C4' energy: -115.720 flat angles C4'-P-C4' energy: -120.246 flat angles P-C4'-P energy: -81.648 tors. eta vs tors. theta energy: -152.136 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -1741.635186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.635186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.788575 (E_RNA) where: Base-Base interactions energy: -1251.380 where: short stacking energy: -496.502 Base-Backbone interact. energy: -0.943 local terms energy: -501.465958 where: bonds (distance) C4'-P energy: -100.721 bonds (distance) P-C4' energy: -106.637 flat angles C4'-P-C4' energy: -110.753 flat angles P-C4'-P energy: -66.231 tors. eta vs tors. theta energy: -117.124 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -1677.124607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.124607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.477376 (E_RNA) where: Base-Base interactions energy: -1191.030 where: short stacking energy: -512.669 Base-Backbone interact. energy: 2.679 local terms energy: -504.126656 where: bonds (distance) C4'-P energy: -105.607 bonds (distance) P-C4' energy: -99.277 flat angles C4'-P-C4' energy: -110.102 flat angles P-C4'-P energy: -60.602 tors. eta vs tors. theta energy: -128.538 Dist. restrs. and SS energy: 15.353 (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: 1 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -1512.452736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.452736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.572802 (E_RNA) where: Base-Base interactions energy: -1059.980 where: short stacking energy: -444.903 Base-Backbone interact. energy: -4.500 local terms energy: -472.093437 where: bonds (distance) C4'-P energy: -98.028 bonds (distance) P-C4' energy: -105.563 flat angles C4'-P-C4' energy: -105.263 flat angles P-C4'-P energy: -52.538 tors. eta vs tors. theta energy: -110.702 Dist. restrs. and SS energy: 24.120 (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: 3 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -1365.301694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.301694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.477801 (E_RNA) where: Base-Base interactions energy: -1007.157 where: short stacking energy: -395.720 Base-Backbone interact. energy: -0.854 local terms energy: -379.467471 where: bonds (distance) C4'-P energy: -76.934 bonds (distance) P-C4' energy: -73.309 flat angles C4'-P-C4' energy: -93.532 flat angles P-C4'-P energy: -43.587 tors. eta vs tors. theta energy: -92.105 Dist. restrs. and SS energy: 22.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1277.695678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.695678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.164885 (E_RNA) where: Base-Base interactions energy: -922.739 where: short stacking energy: -395.920 Base-Backbone interact. energy: -2.110 local terms energy: -377.315404 where: bonds (distance) C4'-P energy: -72.483 bonds (distance) P-C4' energy: -81.269 flat angles C4'-P-C4' energy: -78.245 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: 24.469 (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: 358 Temperature: 0.900000 Total energy: -2022.166561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.166561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.710856 (E_RNA) where: Base-Base interactions energy: -1457.575 where: short stacking energy: -599.890 Base-Backbone interact. energy: -0.441 local terms energy: -567.695073 where: bonds (distance) C4'-P energy: -106.220 bonds (distance) P-C4' energy: -112.091 flat angles C4'-P-C4' energy: -121.246 flat angles P-C4'-P energy: -80.137 tors. eta vs tors. theta energy: -148.002 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -1970.706187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.706187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.401264 (E_RNA) where: Base-Base interactions energy: -1412.491 where: short stacking energy: -601.198 Base-Backbone interact. energy: -3.127 local terms energy: -572.783216 where: bonds (distance) C4'-P energy: -107.999 bonds (distance) P-C4' energy: -111.172 flat angles C4'-P-C4' energy: -125.508 flat angles P-C4'-P energy: -80.672 tors. eta vs tors. theta energy: -147.432 Dist. restrs. and SS energy: 17.695 (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: 8 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -1911.011886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.011886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.047787 (E_RNA) where: Base-Base interactions energy: -1365.061 where: short stacking energy: -576.939 Base-Backbone interact. energy: -0.013 local terms energy: -558.974131 where: bonds (distance) C4'-P energy: -102.395 bonds (distance) P-C4' energy: -109.966 flat angles C4'-P-C4' energy: -120.765 flat angles P-C4'-P energy: -72.564 tors. eta vs tors. theta energy: -153.284 Dist. restrs. and SS energy: 13.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -1810.838609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.838609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.974033 (E_RNA) where: Base-Base interactions energy: -1345.508 where: short stacking energy: -544.244 Base-Backbone interact. energy: 3.819 local terms energy: -487.285072 where: bonds (distance) C4'-P energy: -93.122 bonds (distance) P-C4' energy: -97.546 flat angles C4'-P-C4' energy: -104.756 flat angles P-C4'-P energy: -66.853 tors. eta vs tors. theta energy: -125.009 Dist. restrs. and SS energy: 18.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -1614.132632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.132632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.523827 (E_RNA) where: Base-Base interactions energy: -1154.532 where: short stacking energy: -498.052 Base-Backbone interact. energy: -2.307 local terms energy: -472.685338 where: bonds (distance) C4'-P energy: -75.405 bonds (distance) P-C4' energy: -95.143 flat angles C4'-P-C4' energy: -92.576 flat angles P-C4'-P energy: -84.137 tors. eta vs tors. theta energy: -125.425 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -1560.802091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.802091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.183459 (E_RNA) where: Base-Base interactions energy: -1125.858 where: short stacking energy: -479.810 Base-Backbone interact. energy: -4.011 local terms energy: -461.314433 where: bonds (distance) C4'-P energy: -80.828 bonds (distance) P-C4' energy: -106.034 flat angles C4'-P-C4' energy: -97.149 flat angles P-C4'-P energy: -66.411 tors. eta vs tors. theta energy: -110.892 Dist. restrs. and SS energy: 30.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -1409.040821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.040821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.221707 (E_RNA) where: Base-Base interactions energy: -985.519 where: short stacking energy: -394.727 Base-Backbone interact. energy: 0.690 local terms energy: -443.392580 where: bonds (distance) C4'-P energy: -100.461 bonds (distance) P-C4' energy: -90.503 flat angles C4'-P-C4' energy: -106.466 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -88.124 Dist. restrs. and SS energy: 19.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1266.380662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.380662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.581074 (E_RNA) where: Base-Base interactions energy: -894.681 where: short stacking energy: -369.516 Base-Backbone interact. energy: 6.314 local terms energy: -399.213508 where: bonds (distance) C4'-P energy: -85.605 bonds (distance) P-C4' energy: -95.106 flat angles C4'-P-C4' energy: -90.882 flat angles P-C4'-P energy: -52.513 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 21.200 (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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2028.326617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.326617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.987648 (E_RNA) where: Base-Base interactions energy: -1440.828 where: short stacking energy: -618.697 Base-Backbone interact. energy: -0.537 local terms energy: -592.622588 where: bonds (distance) C4'-P energy: -114.368 bonds (distance) P-C4' energy: -120.059 flat angles C4'-P-C4' energy: -117.925 flat angles P-C4'-P energy: -87.974 tors. eta vs tors. theta energy: -152.297 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -1943.387770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.387770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.867680 (E_RNA) where: Base-Base interactions energy: -1402.202 where: short stacking energy: -586.902 Base-Backbone interact. energy: -2.714 local terms energy: -556.951719 where: bonds (distance) C4'-P energy: -97.050 bonds (distance) P-C4' energy: -116.636 flat angles C4'-P-C4' energy: -121.634 flat angles P-C4'-P energy: -79.305 tors. eta vs tors. theta energy: -142.327 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: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -1916.589419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.589419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.361150 (E_RNA) where: Base-Base interactions energy: -1380.887 where: short stacking energy: -583.752 Base-Backbone interact. energy: -1.396 local terms energy: -547.078747 where: bonds (distance) C4'-P energy: -97.132 bonds (distance) P-C4' energy: -105.206 flat angles C4'-P-C4' energy: -118.748 flat angles P-C4'-P energy: -79.050 tors. eta vs tors. theta energy: -146.944 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -1820.473731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.473731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.432413 (E_RNA) where: Base-Base interactions energy: -1325.077 where: short stacking energy: -536.393 Base-Backbone interact. energy: -2.440 local terms energy: -504.916170 where: bonds (distance) C4'-P energy: -98.358 bonds (distance) P-C4' energy: -96.662 flat angles C4'-P-C4' energy: -122.888 flat angles P-C4'-P energy: -66.518 tors. eta vs tors. theta energy: -120.491 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: 4 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -1636.802898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.802898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.164397 (E_RNA) where: Base-Base interactions energy: -1160.359 where: short stacking energy: -484.880 Base-Backbone interact. energy: -1.365 local terms energy: -489.440354 where: bonds (distance) C4'-P energy: -89.195 bonds (distance) P-C4' energy: -93.964 flat angles C4'-P-C4' energy: -117.818 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -120.832 Dist. restrs. and SS energy: 14.361 (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: 1 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -1577.662894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.662894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.580053 (E_RNA) where: Base-Base interactions energy: -1127.259 where: short stacking energy: -492.576 Base-Backbone interact. energy: -0.983 local terms energy: -472.338281 where: bonds (distance) C4'-P energy: -78.855 bonds (distance) P-C4' energy: -95.323 flat angles C4'-P-C4' energy: -113.780 flat angles P-C4'-P energy: -60.984 tors. eta vs tors. theta energy: -123.397 Dist. restrs. and SS energy: 22.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -1363.872700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.872700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.727082 (E_RNA) where: Base-Base interactions energy: -974.341 where: short stacking energy: -396.148 Base-Backbone interact. energy: -2.147 local terms energy: -411.238687 where: bonds (distance) C4'-P energy: -97.680 bonds (distance) P-C4' energy: -83.833 flat angles C4'-P-C4' energy: -78.138 flat angles P-C4'-P energy: -67.727 tors. eta vs tors. theta energy: -83.860 Dist. restrs. and SS energy: 23.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1288.376512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.376512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.557194 (E_RNA) where: Base-Base interactions energy: -922.817 where: short stacking energy: -367.825 Base-Backbone interact. energy: -0.601 local terms energy: -383.138489 where: bonds (distance) C4'-P energy: -82.495 bonds (distance) P-C4' energy: -104.104 flat angles C4'-P-C4' energy: -79.449 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -78.350 Dist. restrs. and SS energy: 18.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2010.207070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.207070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.937771 (E_RNA) where: Base-Base interactions energy: -1447.105 where: short stacking energy: -612.856 Base-Backbone interact. energy: -3.826 local terms energy: -564.007355 where: bonds (distance) C4'-P energy: -90.688 bonds (distance) P-C4' energy: -108.125 flat angles C4'-P-C4' energy: -118.795 flat angles P-C4'-P energy: -92.951 tors. eta vs tors. theta energy: -153.448 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: 5 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -1971.243143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.513845 (E_RNA) where: Base-Base interactions energy: -1433.764 where: short stacking energy: -604.944 Base-Backbone interact. energy: -3.026 local terms energy: -546.724224 where: bonds (distance) C4'-P energy: -100.658 bonds (distance) P-C4' energy: -108.010 flat angles C4'-P-C4' energy: -111.040 flat angles P-C4'-P energy: -76.865 tors. eta vs tors. theta energy: -150.151 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -1938.253361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.253361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.560239 (E_RNA) where: Base-Base interactions energy: -1402.626 where: short stacking energy: -586.094 Base-Backbone interact. energy: 2.344 local terms energy: -553.278209 where: bonds (distance) C4'-P energy: -105.779 bonds (distance) P-C4' energy: -99.445 flat angles C4'-P-C4' energy: -121.925 flat angles P-C4'-P energy: -75.087 tors. eta vs tors. theta energy: -151.042 Dist. restrs. and SS energy: 15.307 (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: 360 Temperature: 1.092857 Total energy: -1837.446262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.446262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.294087 (E_RNA) where: Base-Base interactions energy: -1341.389 where: short stacking energy: -534.950 Base-Backbone interact. energy: -3.575 local terms energy: -504.330307 where: bonds (distance) C4'-P energy: -83.373 bonds (distance) P-C4' energy: -112.307 flat angles C4'-P-C4' energy: -110.214 flat angles P-C4'-P energy: -66.129 tors. eta vs tors. theta energy: -132.307 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -1636.826402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.826402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.703358 (E_RNA) where: Base-Base interactions energy: -1167.017 where: short stacking energy: -494.759 Base-Backbone interact. energy: -0.175 local terms energy: -482.511562 where: bonds (distance) C4'-P energy: -92.812 bonds (distance) P-C4' energy: -86.742 flat angles C4'-P-C4' energy: -106.783 flat angles P-C4'-P energy: -73.881 tors. eta vs tors. theta energy: -122.294 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -1524.805344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.805344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.723644 (E_RNA) where: Base-Base interactions energy: -1094.978 where: short stacking energy: -476.475 Base-Backbone interact. energy: -2.091 local terms energy: -457.655178 where: bonds (distance) C4'-P energy: -75.973 bonds (distance) P-C4' energy: -93.692 flat angles C4'-P-C4' energy: -106.251 flat angles P-C4'-P energy: -66.652 tors. eta vs tors. theta energy: -115.087 Dist. restrs. and SS energy: 29.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -1366.633461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.633461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.212537 (E_RNA) where: Base-Base interactions energy: -991.084 where: short stacking energy: -409.359 Base-Backbone interact. energy: 3.619 local terms energy: -398.747499 where: bonds (distance) C4'-P energy: -66.980 bonds (distance) P-C4' energy: -105.635 flat angles C4'-P-C4' energy: -105.813 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: 19.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1304.555133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.555133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.323423 (E_RNA) where: Base-Base interactions energy: -942.752 where: short stacking energy: -395.135 Base-Backbone interact. energy: -1.009 local terms energy: -380.562264 where: bonds (distance) C4'-P energy: -85.170 bonds (distance) P-C4' energy: -92.289 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -55.452 tors. eta vs tors. theta energy: -79.020 Dist. restrs. and SS energy: 19.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2074.581822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.581822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.083446 (E_RNA) where: Base-Base interactions energy: -1486.268 where: short stacking energy: -641.846 Base-Backbone interact. energy: -1.412 local terms energy: -593.403630 where: bonds (distance) C4'-P energy: -119.999 bonds (distance) P-C4' energy: -107.694 flat angles C4'-P-C4' energy: -115.398 flat angles P-C4'-P energy: -87.260 tors. eta vs tors. theta energy: -163.053 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -1982.981913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.981913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.718645 (E_RNA) where: Base-Base interactions energy: -1432.945 where: short stacking energy: -597.538 Base-Backbone interact. energy: 0.887 local terms energy: -565.660510 where: bonds (distance) C4'-P energy: -104.190 bonds (distance) P-C4' energy: -109.000 flat angles C4'-P-C4' energy: -123.429 flat angles P-C4'-P energy: -82.650 tors. eta vs tors. theta energy: -146.392 Dist. restrs. and SS energy: 14.737 (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: 8 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -1918.329938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.329938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.043497 (E_RNA) where: Base-Base interactions energy: -1379.797 where: short stacking energy: -589.375 Base-Backbone interact. energy: -0.590 local terms energy: -551.656992 where: bonds (distance) C4'-P energy: -87.362 bonds (distance) P-C4' energy: -114.824 flat angles C4'-P-C4' energy: -121.360 flat angles P-C4'-P energy: -69.699 tors. eta vs tors. theta energy: -158.411 Dist. restrs. and SS energy: 13.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -1840.126108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.126108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.398381 (E_RNA) where: Base-Base interactions energy: -1355.047 where: short stacking energy: -526.268 Base-Backbone interact. energy: -1.845 local terms energy: -496.507002 where: bonds (distance) C4'-P energy: -96.356 bonds (distance) P-C4' energy: -90.596 flat angles C4'-P-C4' energy: -118.864 flat angles P-C4'-P energy: -57.543 tors. eta vs tors. theta energy: -133.147 Dist. restrs. and SS energy: 13.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -1585.556409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.556409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.676944 (E_RNA) where: Base-Base interactions energy: -1132.194 where: short stacking energy: -474.336 Base-Backbone interact. energy: -1.148 local terms energy: -471.335560 where: bonds (distance) C4'-P energy: -86.271 bonds (distance) P-C4' energy: -105.910 flat angles C4'-P-C4' energy: -108.668 flat angles P-C4'-P energy: -64.176 tors. eta vs tors. theta energy: -106.310 Dist. restrs. and SS energy: 19.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -1532.837034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.837034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.484415 (E_RNA) where: Base-Base interactions energy: -1090.026 where: short stacking energy: -478.983 Base-Backbone interact. energy: -2.956 local terms energy: -467.502647 where: bonds (distance) C4'-P energy: -86.608 bonds (distance) P-C4' energy: -93.587 flat angles C4'-P-C4' energy: -112.923 flat angles P-C4'-P energy: -62.607 tors. eta vs tors. theta energy: -111.778 Dist. restrs. and SS energy: 27.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -1401.369292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.369292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.597590 (E_RNA) where: Base-Base interactions energy: -1001.504 where: short stacking energy: -407.350 Base-Backbone interact. energy: 0.419 local terms energy: -416.512196 where: bonds (distance) C4'-P energy: -94.529 bonds (distance) P-C4' energy: -83.843 flat angles C4'-P-C4' energy: -89.024 flat angles P-C4'-P energy: -58.358 tors. eta vs tors. theta energy: -90.758 Dist. restrs. and SS energy: 16.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1309.246301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.246301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.428713 (E_RNA) where: Base-Base interactions energy: -931.623 where: short stacking energy: -408.520 Base-Backbone interact. energy: 4.255 local terms energy: -399.061375 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -92.384 flat angles C4'-P-C4' energy: -103.003 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -83.424 Dist. restrs. and SS energy: 17.182 (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: 362 Temperature: 0.900000 Total energy: -2065.339337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.339337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.905143 (E_RNA) where: Base-Base interactions energy: -1484.711 where: short stacking energy: -632.893 Base-Backbone interact. energy: -3.816 local terms energy: -583.377613 where: bonds (distance) C4'-P energy: -108.961 bonds (distance) P-C4' energy: -107.582 flat angles C4'-P-C4' energy: -121.763 flat angles P-C4'-P energy: -92.441 tors. eta vs tors. theta energy: -152.631 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: 5 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -1994.970019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.970019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.455740 (E_RNA) where: Base-Base interactions energy: -1448.443 where: short stacking energy: -612.517 Base-Backbone interact. energy: -2.256 local terms energy: -564.756355 where: bonds (distance) C4'-P energy: -97.902 bonds (distance) P-C4' energy: -113.844 flat angles C4'-P-C4' energy: -122.513 flat angles P-C4'-P energy: -77.507 tors. eta vs tors. theta energy: -152.990 Dist. restrs. and SS energy: 20.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -1913.268037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.268037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.803177 (E_RNA) where: Base-Base interactions energy: -1373.124 where: short stacking energy: -587.865 Base-Backbone interact. energy: -1.606 local terms energy: -550.073051 where: bonds (distance) C4'-P energy: -104.009 bonds (distance) P-C4' energy: -105.626 flat angles C4'-P-C4' energy: -116.258 flat angles P-C4'-P energy: -71.839 tors. eta vs tors. theta energy: -152.341 Dist. restrs. and SS energy: 11.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -1825.712721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.712721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.509214 (E_RNA) where: Base-Base interactions energy: -1333.034 where: short stacking energy: -555.230 Base-Backbone interact. energy: -0.660 local terms energy: -504.814640 where: bonds (distance) C4'-P energy: -89.747 bonds (distance) P-C4' energy: -109.224 flat angles C4'-P-C4' energy: -105.966 flat angles P-C4'-P energy: -73.536 tors. eta vs tors. theta energy: -126.341 Dist. restrs. and SS energy: 12.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -1620.041041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.041041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.249878 (E_RNA) where: Base-Base interactions energy: -1137.956 where: short stacking energy: -489.023 Base-Backbone interact. energy: -2.767 local terms energy: -494.526532 where: bonds (distance) C4'-P energy: -98.704 bonds (distance) P-C4' energy: -104.053 flat angles C4'-P-C4' energy: -108.781 flat angles P-C4'-P energy: -70.988 tors. eta vs tors. theta energy: -112.001 Dist. restrs. and SS energy: 15.209 (S_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: 362 Temperature: 1.221429 Total energy: -1577.478020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.478020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.732599 (E_RNA) where: Base-Base interactions energy: -1147.663 where: short stacking energy: -494.999 Base-Backbone interact. energy: -1.368 local terms energy: -453.701430 where: bonds (distance) C4'-P energy: -88.649 bonds (distance) P-C4' energy: -79.567 flat angles C4'-P-C4' energy: -103.342 flat angles P-C4'-P energy: -68.274 tors. eta vs tors. theta energy: -113.869 Dist. restrs. and SS energy: 25.255 (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: 3 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -1358.661271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.661271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.439142 (E_RNA) where: Base-Base interactions energy: -949.491 where: short stacking energy: -388.786 Base-Backbone interact. energy: -0.158 local terms energy: -426.790702 where: bonds (distance) C4'-P energy: -92.868 bonds (distance) P-C4' energy: -102.557 flat angles C4'-P-C4' energy: -102.954 flat angles P-C4'-P energy: -50.330 tors. eta vs tors. theta energy: -78.081 Dist. restrs. and SS energy: 17.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1271.329396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.329396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.201675 (E_RNA) where: Base-Base interactions energy: -888.727 where: short stacking energy: -379.743 Base-Backbone interact. energy: 6.253 local terms energy: -412.728297 where: bonds (distance) C4'-P energy: -86.946 bonds (distance) P-C4' energy: -107.218 flat angles C4'-P-C4' energy: -86.367 flat angles P-C4'-P energy: -66.404 tors. eta vs tors. theta energy: -65.792 Dist. restrs. and SS energy: 23.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2068.352236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.352236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.557295 (E_RNA) where: Base-Base interactions energy: -1479.522 where: short stacking energy: -629.741 Base-Backbone interact. energy: -2.639 local terms energy: -591.396053 where: bonds (distance) C4'-P energy: -109.209 bonds (distance) P-C4' energy: -122.295 flat angles C4'-P-C4' energy: -116.996 flat angles P-C4'-P energy: -77.434 tors. eta vs tors. theta energy: -165.462 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -1943.749150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.749150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.809217 (E_RNA) where: Base-Base interactions energy: -1408.129 where: short stacking energy: -584.915 Base-Backbone interact. energy: -2.631 local terms energy: -551.048558 where: bonds (distance) C4'-P energy: -100.441 bonds (distance) P-C4' energy: -109.869 flat angles C4'-P-C4' energy: -119.255 flat angles P-C4'-P energy: -76.180 tors. eta vs tors. theta energy: -145.303 Dist. restrs. and SS energy: 18.060 (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: 8 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -1899.875861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.875861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.852632 (E_RNA) where: Base-Base interactions energy: -1352.072 where: short stacking energy: -590.362 Base-Backbone interact. energy: -2.279 local terms energy: -556.501847 where: bonds (distance) C4'-P energy: -87.348 bonds (distance) P-C4' energy: -106.741 flat angles C4'-P-C4' energy: -118.945 flat angles P-C4'-P energy: -81.706 tors. eta vs tors. theta energy: -161.762 Dist. restrs. and SS energy: 10.977 (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: 363 Temperature: 1.092857 Total energy: -1825.394305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.394305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.858631 (E_RNA) where: Base-Base interactions energy: -1321.001 where: short stacking energy: -554.615 Base-Backbone interact. energy: -1.627 local terms energy: -521.230891 where: bonds (distance) C4'-P energy: -100.664 bonds (distance) P-C4' energy: -110.681 flat angles C4'-P-C4' energy: -112.372 flat angles P-C4'-P energy: -59.850 tors. eta vs tors. theta energy: -137.664 Dist. restrs. and SS energy: 18.464 (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: 4 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -1607.297539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.297539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.883304 (E_RNA) where: Base-Base interactions energy: -1157.366 where: short stacking energy: -487.862 Base-Backbone interact. energy: -1.203 local terms energy: -468.314375 where: bonds (distance) C4'-P energy: -86.378 bonds (distance) P-C4' energy: -94.811 flat angles C4'-P-C4' energy: -98.366 flat angles P-C4'-P energy: -71.636 tors. eta vs tors. theta energy: -117.123 Dist. restrs. and SS energy: 19.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -1586.403976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.403976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.037961 (E_RNA) where: Base-Base interactions energy: -1148.622 where: short stacking energy: -482.288 Base-Backbone interact. energy: 1.775 local terms energy: -460.191260 where: bonds (distance) C4'-P energy: -94.018 bonds (distance) P-C4' energy: -86.497 flat angles C4'-P-C4' energy: -100.731 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -114.819 Dist. restrs. and SS energy: 20.634 (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: 3 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -1369.569677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.569677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.220181 (E_RNA) where: Base-Base interactions energy: -969.749 where: short stacking energy: -400.872 Base-Backbone interact. energy: -1.141 local terms energy: -414.329985 where: bonds (distance) C4'-P energy: -86.787 bonds (distance) P-C4' energy: -93.003 flat angles C4'-P-C4' energy: -93.139 flat angles P-C4'-P energy: -50.212 tors. eta vs tors. theta energy: -91.188 Dist. restrs. and SS energy: 15.651 (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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1256.487293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.487293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.181044 (E_RNA) where: Base-Base interactions energy: -897.469 where: short stacking energy: -370.059 Base-Backbone interact. energy: -2.639 local terms energy: -386.073401 where: bonds (distance) C4'-P energy: -76.969 bonds (distance) P-C4' energy: -89.744 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -60.668 tors. eta vs tors. theta energy: -82.440 Dist. restrs. and SS energy: 29.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2036.163624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.163624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.390209 (E_RNA) where: Base-Base interactions energy: -1475.578 where: short stacking energy: -631.788 Base-Backbone interact. energy: -2.368 local terms energy: -563.444144 where: bonds (distance) C4'-P energy: -109.871 bonds (distance) P-C4' energy: -104.621 flat angles C4'-P-C4' energy: -115.646 flat angles P-C4'-P energy: -75.654 tors. eta vs tors. theta energy: -157.652 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: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -1953.912877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.912877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.057780 (E_RNA) where: Base-Base interactions energy: -1427.056 where: short stacking energy: -586.985 Base-Backbone interact. energy: -2.251 local terms energy: -536.750966 where: bonds (distance) C4'-P energy: -96.070 bonds (distance) P-C4' energy: -107.495 flat angles C4'-P-C4' energy: -112.577 flat angles P-C4'-P energy: -76.795 tors. eta vs tors. theta energy: -143.814 Dist. restrs. and SS energy: 12.145 (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: 8 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -1942.663025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.663025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.931124 (E_RNA) where: Base-Base interactions energy: -1391.944 where: short stacking energy: -587.981 Base-Backbone interact. energy: -3.054 local terms energy: -556.933387 where: bonds (distance) C4'-P energy: -110.945 bonds (distance) P-C4' energy: -92.954 flat angles C4'-P-C4' energy: -129.822 flat angles P-C4'-P energy: -66.688 tors. eta vs tors. theta energy: -156.524 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -1824.954615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.954615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.605701 (E_RNA) where: Base-Base interactions energy: -1340.049 where: short stacking energy: -562.204 Base-Backbone interact. energy: -0.649 local terms energy: -497.907280 where: bonds (distance) C4'-P energy: -93.256 bonds (distance) P-C4' energy: -94.134 flat angles C4'-P-C4' energy: -107.994 flat angles P-C4'-P energy: -65.851 tors. eta vs tors. theta energy: -136.672 Dist. restrs. and SS energy: 13.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -1656.757220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.757220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.028587 (E_RNA) where: Base-Base interactions energy: -1189.160 where: short stacking energy: -506.741 Base-Backbone interact. energy: -2.756 local terms energy: -488.112281 where: bonds (distance) C4'-P energy: -83.415 bonds (distance) P-C4' energy: -111.857 flat angles C4'-P-C4' energy: -102.362 flat angles P-C4'-P energy: -67.357 tors. eta vs tors. theta energy: -123.121 Dist. restrs. and SS energy: 23.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -1562.042222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.042222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.638662 (E_RNA) where: Base-Base interactions energy: -1109.255 where: short stacking energy: -470.804 Base-Backbone interact. energy: -1.462 local terms energy: -464.921514 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -109.375 flat angles C4'-P-C4' energy: -106.146 flat angles P-C4'-P energy: -68.394 tors. eta vs tors. theta energy: -109.374 Dist. restrs. and SS energy: 13.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -1487.688394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.688394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.401117 (E_RNA) where: Base-Base interactions energy: -1050.258 where: short stacking energy: -436.641 Base-Backbone interact. energy: 0.847 local terms energy: -451.990094 where: bonds (distance) C4'-P energy: -99.243 bonds (distance) P-C4' energy: -93.237 flat angles C4'-P-C4' energy: -104.757 flat angles P-C4'-P energy: -58.412 tors. eta vs tors. theta energy: -96.341 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1284.284187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.284187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.288420 (E_RNA) where: Base-Base interactions energy: -894.115 where: short stacking energy: -376.872 Base-Backbone interact. energy: -1.830 local terms energy: -402.342882 where: bonds (distance) C4'-P energy: -75.001 bonds (distance) P-C4' energy: -91.331 flat angles C4'-P-C4' energy: -89.703 flat angles P-C4'-P energy: -65.621 tors. eta vs tors. theta energy: -80.687 Dist. restrs. and SS energy: 14.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2041.708718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.708718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.518999 (E_RNA) where: Base-Base interactions energy: -1464.420 where: short stacking energy: -640.036 Base-Backbone interact. energy: -0.334 local terms energy: -581.764773 where: bonds (distance) C4'-P energy: -110.394 bonds (distance) P-C4' energy: -103.042 flat angles C4'-P-C4' energy: -130.055 flat angles P-C4'-P energy: -75.010 tors. eta vs tors. theta energy: -163.264 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -1970.141487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.141487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.648517 (E_RNA) where: Base-Base interactions energy: -1418.031 where: short stacking energy: -592.374 Base-Backbone interact. energy: -2.835 local terms energy: -564.783090 where: bonds (distance) C4'-P energy: -115.027 bonds (distance) P-C4' energy: -105.163 flat angles C4'-P-C4' energy: -116.271 flat angles P-C4'-P energy: -78.275 tors. eta vs tors. theta energy: -150.047 Dist. restrs. and SS energy: 15.507 (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: 8 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -1946.329841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.329841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.369095 (E_RNA) where: Base-Base interactions energy: -1411.700 where: short stacking energy: -609.427 Base-Backbone interact. energy: -0.716 local terms energy: -546.953287 where: bonds (distance) C4'-P energy: -79.594 bonds (distance) P-C4' energy: -119.558 flat angles C4'-P-C4' energy: -120.341 flat angles P-C4'-P energy: -66.246 tors. eta vs tors. theta energy: -161.215 Dist. restrs. and SS energy: 13.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -1822.719889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.719889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.259674 (E_RNA) where: Base-Base interactions energy: -1313.341 where: short stacking energy: -532.830 Base-Backbone interact. energy: -2.721 local terms energy: -520.197925 where: bonds (distance) C4'-P energy: -108.892 bonds (distance) P-C4' energy: -103.742 flat angles C4'-P-C4' energy: -119.098 flat angles P-C4'-P energy: -62.937 tors. eta vs tors. theta energy: -125.530 Dist. restrs. and SS energy: 13.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -1640.250660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.250660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.233576 (E_RNA) where: Base-Base interactions energy: -1191.193 where: short stacking energy: -514.792 Base-Backbone interact. energy: 0.395 local terms energy: -470.436060 where: bonds (distance) C4'-P energy: -90.427 bonds (distance) P-C4' energy: -85.873 flat angles C4'-P-C4' energy: -104.358 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -128.443 Dist. restrs. and SS energy: 20.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -1508.097260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.097260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.886285 (E_RNA) where: Base-Base interactions energy: -1082.325 where: short stacking energy: -444.745 Base-Backbone interact. energy: -0.691 local terms energy: -445.869817 where: bonds (distance) C4'-P energy: -85.821 bonds (distance) P-C4' energy: -100.275 flat angles C4'-P-C4' energy: -98.471 flat angles P-C4'-P energy: -57.216 tors. eta vs tors. theta energy: -104.087 Dist. restrs. and SS energy: 20.789 (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: 3 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -1432.598709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.598709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.684327 (E_RNA) where: Base-Base interactions energy: -981.034 where: short stacking energy: -408.128 Base-Backbone interact. energy: -3.118 local terms energy: -463.532251 where: bonds (distance) C4'-P energy: -81.899 bonds (distance) P-C4' energy: -101.795 flat angles C4'-P-C4' energy: -111.775 flat angles P-C4'-P energy: -65.818 tors. eta vs tors. theta energy: -102.245 Dist. restrs. and SS energy: 15.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1293.744709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.744709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.568035 (E_RNA) where: Base-Base interactions energy: -917.944 where: short stacking energy: -383.882 Base-Backbone interact. energy: -2.373 local terms energy: -391.251107 where: bonds (distance) C4'-P energy: -69.174 bonds (distance) P-C4' energy: -100.037 flat angles C4'-P-C4' energy: -88.331 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 17.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2087.772135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.772135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.423817 (E_RNA) where: Base-Base interactions energy: -1497.007 where: short stacking energy: -644.958 Base-Backbone interact. energy: -1.841 local terms energy: -594.575995 where: bonds (distance) C4'-P energy: -108.302 bonds (distance) P-C4' energy: -112.257 flat angles C4'-P-C4' energy: -120.705 flat angles P-C4'-P energy: -83.998 tors. eta vs tors. theta energy: -169.314 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -1939.718844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.718844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.933674 (E_RNA) where: Base-Base interactions energy: -1398.974 where: short stacking energy: -558.721 Base-Backbone interact. energy: 3.067 local terms energy: -555.026688 where: bonds (distance) C4'-P energy: -102.461 bonds (distance) P-C4' energy: -115.187 flat angles C4'-P-C4' energy: -123.657 flat angles P-C4'-P energy: -75.097 tors. eta vs tors. theta energy: -138.624 Dist. restrs. and SS energy: 11.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -1900.079826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.079826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.804699 (E_RNA) where: Base-Base interactions energy: -1335.360 where: short stacking energy: -563.909 Base-Backbone interact. energy: -2.813 local terms energy: -574.631689 where: bonds (distance) C4'-P energy: -110.343 bonds (distance) P-C4' energy: -106.082 flat angles C4'-P-C4' energy: -129.507 flat angles P-C4'-P energy: -70.316 tors. eta vs tors. theta energy: -158.383 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -1822.990739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.990739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.095295 (E_RNA) where: Base-Base interactions energy: -1342.338 where: short stacking energy: -544.944 Base-Backbone interact. energy: 1.166 local terms energy: -492.923445 where: bonds (distance) C4'-P energy: -96.353 bonds (distance) P-C4' energy: -99.982 flat angles C4'-P-C4' energy: -113.223 flat angles P-C4'-P energy: -58.474 tors. eta vs tors. theta energy: -124.891 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -1634.251246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.251246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.140692 (E_RNA) where: Base-Base interactions energy: -1160.551 where: short stacking energy: -510.076 Base-Backbone interact. energy: -0.730 local terms energy: -498.859587 where: bonds (distance) C4'-P energy: -97.446 bonds (distance) P-C4' energy: -106.179 flat angles C4'-P-C4' energy: -111.260 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -128.619 Dist. restrs. and SS energy: 25.889 (S_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: 366 Temperature: 1.221429 Total energy: -1526.047099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.047099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.580143 (E_RNA) where: Base-Base interactions energy: -1102.193 where: short stacking energy: -444.614 Base-Backbone interact. energy: 4.173 local terms energy: -447.559394 where: bonds (distance) C4'-P energy: -96.646 bonds (distance) P-C4' energy: -90.285 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -63.666 tors. eta vs tors. theta energy: -107.273 Dist. restrs. and SS energy: 19.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -1407.267798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.267798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.378438 (E_RNA) where: Base-Base interactions energy: -988.656 where: short stacking energy: -398.180 Base-Backbone interact. energy: 5.621 local terms energy: -435.343160 where: bonds (distance) C4'-P energy: -84.954 bonds (distance) P-C4' energy: -116.069 flat angles C4'-P-C4' energy: -98.614 flat angles P-C4'-P energy: -52.415 tors. eta vs tors. theta energy: -83.290 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1321.344358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.344358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.826112 (E_RNA) where: Base-Base interactions energy: -937.337 where: short stacking energy: -373.877 Base-Backbone interact. energy: 0.457 local terms energy: -403.945875 where: bonds (distance) C4'-P energy: -87.211 bonds (distance) P-C4' energy: -107.803 flat angles C4'-P-C4' energy: -84.877 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -74.240 Dist. restrs. and SS energy: 19.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2107.855999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.855999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.539829 (E_RNA) where: Base-Base interactions energy: -1497.837 where: short stacking energy: -638.054 Base-Backbone interact. energy: -1.599 local terms energy: -613.103486 where: bonds (distance) C4'-P energy: -122.071 bonds (distance) P-C4' energy: -112.880 flat angles C4'-P-C4' energy: -128.487 flat angles P-C4'-P energy: -78.038 tors. eta vs tors. theta energy: -171.627 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -1974.218351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.218351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.379590 (E_RNA) where: Base-Base interactions energy: -1439.174 where: short stacking energy: -591.565 Base-Backbone interact. energy: 2.247 local terms energy: -549.452870 where: bonds (distance) C4'-P energy: -99.432 bonds (distance) P-C4' energy: -113.868 flat angles C4'-P-C4' energy: -120.949 flat angles P-C4'-P energy: -80.680 tors. eta vs tors. theta energy: -134.524 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -1894.435060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.435060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.318350 (E_RNA) where: Base-Base interactions energy: -1375.775 where: short stacking energy: -583.770 Base-Backbone interact. energy: -1.534 local terms energy: -530.009219 where: bonds (distance) C4'-P energy: -102.042 bonds (distance) P-C4' energy: -98.373 flat angles C4'-P-C4' energy: -116.414 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -153.670 Dist. restrs. and SS energy: 12.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -1817.839820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.839820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.639238 (E_RNA) where: Base-Base interactions energy: -1321.032 where: short stacking energy: -547.798 Base-Backbone interact. energy: 1.076 local terms energy: -516.683084 where: bonds (distance) C4'-P energy: -103.293 bonds (distance) P-C4' energy: -106.468 flat angles C4'-P-C4' energy: -109.581 flat angles P-C4'-P energy: -65.745 tors. eta vs tors. theta energy: -131.596 Dist. restrs. and SS energy: 18.799 (S_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: 367 Temperature: 1.157143 Total energy: -1647.503108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.503108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.948510 (E_RNA) where: Base-Base interactions energy: -1149.235 where: short stacking energy: -508.607 Base-Backbone interact. energy: -3.985 local terms energy: -518.728963 where: bonds (distance) C4'-P energy: -94.271 bonds (distance) P-C4' energy: -104.024 flat angles C4'-P-C4' energy: -110.241 flat angles P-C4'-P energy: -76.208 tors. eta vs tors. theta energy: -133.985 Dist. restrs. and SS energy: 24.445 (S_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: 367 Temperature: 1.221429 Total energy: -1558.006474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.006474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.909098 (E_RNA) where: Base-Base interactions energy: -1093.452 where: short stacking energy: -463.720 Base-Backbone interact. energy: -2.571 local terms energy: -471.886298 where: bonds (distance) C4'-P energy: -99.536 bonds (distance) P-C4' energy: -90.217 flat angles C4'-P-C4' energy: -104.505 flat angles P-C4'-P energy: -64.851 tors. eta vs tors. theta energy: -112.776 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -1418.876253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.876253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.843414 (E_RNA) where: Base-Base interactions energy: -1005.179 where: short stacking energy: -420.009 Base-Backbone interact. energy: 5.607 local terms energy: -433.271585 where: bonds (distance) C4'-P energy: -91.700 bonds (distance) P-C4' energy: -94.980 flat angles C4'-P-C4' energy: -98.961 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -95.676 Dist. restrs. and SS energy: 13.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1297.931551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.931551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.252521 (E_RNA) where: Base-Base interactions energy: -937.336 where: short stacking energy: -395.517 Base-Backbone interact. energy: 1.595 local terms energy: -387.511709 where: bonds (distance) C4'-P energy: -85.526 bonds (distance) P-C4' energy: -77.311 flat angles C4'-P-C4' energy: -93.990 flat angles P-C4'-P energy: -56.518 tors. eta vs tors. theta energy: -74.167 Dist. restrs. and SS energy: 25.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2076.034317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.034317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.074511 (E_RNA) where: Base-Base interactions energy: -1471.538 where: short stacking energy: -647.835 Base-Backbone interact. energy: -2.619 local terms energy: -605.917100 where: bonds (distance) C4'-P energy: -110.085 bonds (distance) P-C4' energy: -116.216 flat angles C4'-P-C4' energy: -120.096 flat angles P-C4'-P energy: -87.069 tors. eta vs tors. theta energy: -172.451 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -1947.080320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.080320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.929507 (E_RNA) where: Base-Base interactions energy: -1411.873 where: short stacking energy: -564.721 Base-Backbone interact. energy: -2.093 local terms energy: -540.963544 where: bonds (distance) C4'-P energy: -100.059 bonds (distance) P-C4' energy: -99.370 flat angles C4'-P-C4' energy: -128.259 flat angles P-C4'-P energy: -74.959 tors. eta vs tors. theta energy: -138.317 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -1908.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.102897 (E_RNA) where: Base-Base interactions energy: -1371.778 where: short stacking energy: -587.694 Base-Backbone interact. energy: -2.964 local terms energy: -546.361216 where: bonds (distance) C4'-P energy: -101.387 bonds (distance) P-C4' energy: -103.744 flat angles C4'-P-C4' energy: -116.206 flat angles P-C4'-P energy: -66.819 tors. eta vs tors. theta energy: -158.205 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: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -1830.802038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.802038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.126587 (E_RNA) where: Base-Base interactions energy: -1353.575 where: short stacking energy: -547.918 Base-Backbone interact. energy: 2.821 local terms energy: -489.372620 where: bonds (distance) C4'-P energy: -102.855 bonds (distance) P-C4' energy: -95.823 flat angles C4'-P-C4' energy: -100.434 flat angles P-C4'-P energy: -66.477 tors. eta vs tors. theta energy: -123.783 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -1631.875090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.875090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.396242 (E_RNA) where: Base-Base interactions energy: -1175.749 where: short stacking energy: -507.059 Base-Backbone interact. energy: 0.344 local terms energy: -479.991247 where: bonds (distance) C4'-P energy: -81.210 bonds (distance) P-C4' energy: -107.278 flat angles C4'-P-C4' energy: -97.949 flat angles P-C4'-P energy: -63.992 tors. eta vs tors. theta energy: -129.563 Dist. restrs. and SS energy: 23.521 (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: 4 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -1576.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.810035 (E_RNA) where: Base-Base interactions energy: -1128.603 where: short stacking energy: -464.586 Base-Backbone interact. energy: -4.427 local terms energy: -458.780016 where: bonds (distance) C4'-P energy: -81.827 bonds (distance) P-C4' energy: -101.085 flat angles C4'-P-C4' energy: -109.072 flat angles P-C4'-P energy: -60.935 tors. eta vs tors. theta energy: -105.862 Dist. restrs. and SS energy: 15.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -1393.965038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.965038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.299347 (E_RNA) where: Base-Base interactions energy: -981.010 where: short stacking energy: -378.139 Base-Backbone interact. energy: -2.871 local terms energy: -433.418242 where: bonds (distance) C4'-P energy: -95.347 bonds (distance) P-C4' energy: -101.688 flat angles C4'-P-C4' energy: -89.671 flat angles P-C4'-P energy: -58.370 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: 23.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1263.211001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.211001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.532307 (E_RNA) where: Base-Base interactions energy: -895.882 where: short stacking energy: -351.066 Base-Backbone interact. energy: 0.121 local terms energy: -397.771850 where: bonds (distance) C4'-P energy: -81.779 bonds (distance) P-C4' energy: -112.622 flat angles C4'-P-C4' energy: -81.568 flat angles P-C4'-P energy: -51.683 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: 30.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2093.161349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.161349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.081317 (E_RNA) where: Base-Base interactions energy: -1492.695 where: short stacking energy: -641.822 Base-Backbone interact. energy: -2.063 local terms energy: -603.323052 where: bonds (distance) C4'-P energy: -102.851 bonds (distance) P-C4' energy: -119.108 flat angles C4'-P-C4' energy: -127.559 flat angles P-C4'-P energy: -85.217 tors. eta vs tors. theta energy: -168.587 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -1939.133696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.133696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.318712 (E_RNA) where: Base-Base interactions energy: -1399.377 where: short stacking energy: -559.303 Base-Backbone interact. energy: -1.959 local terms energy: -544.983194 where: bonds (distance) C4'-P energy: -94.693 bonds (distance) P-C4' energy: -119.989 flat angles C4'-P-C4' energy: -126.167 flat angles P-C4'-P energy: -66.340 tors. eta vs tors. theta energy: -137.794 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -1860.180225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.180225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.646910 (E_RNA) where: Base-Base interactions energy: -1336.444 where: short stacking energy: -569.413 Base-Backbone interact. energy: -2.061 local terms energy: -532.141736 where: bonds (distance) C4'-P energy: -88.401 bonds (distance) P-C4' energy: -99.042 flat angles C4'-P-C4' energy: -119.120 flat angles P-C4'-P energy: -69.817 tors. eta vs tors. theta energy: -155.761 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -1849.336701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.336701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.497020 (E_RNA) where: Base-Base interactions energy: -1342.537 where: short stacking energy: -554.603 Base-Backbone interact. energy: 1.622 local terms energy: -521.582758 where: bonds (distance) C4'-P energy: -106.786 bonds (distance) P-C4' energy: -98.777 flat angles C4'-P-C4' energy: -120.649 flat angles P-C4'-P energy: -65.521 tors. eta vs tors. theta energy: -129.849 Dist. restrs. and SS energy: 13.160 (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: 1 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -1648.242689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.242689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.006029 (E_RNA) where: Base-Base interactions energy: -1153.411 where: short stacking energy: -514.362 Base-Backbone interact. energy: -1.522 local terms energy: -514.073162 where: bonds (distance) C4'-P energy: -93.937 bonds (distance) P-C4' energy: -103.090 flat angles C4'-P-C4' energy: -105.543 flat angles P-C4'-P energy: -83.122 tors. eta vs tors. theta energy: -128.381 Dist. restrs. and SS energy: 20.763 (S_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: 369 Temperature: 1.221429 Total energy: -1572.094105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.094105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.923542 (E_RNA) where: Base-Base interactions energy: -1132.372 where: short stacking energy: -437.801 Base-Backbone interact. energy: -2.073 local terms energy: -450.478521 where: bonds (distance) C4'-P energy: -85.935 bonds (distance) P-C4' energy: -89.996 flat angles C4'-P-C4' energy: -108.178 flat angles P-C4'-P energy: -65.208 tors. eta vs tors. theta energy: -101.162 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -1355.291411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.291411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.863051 (E_RNA) where: Base-Base interactions energy: -969.962 where: short stacking energy: -385.937 Base-Backbone interact. energy: 1.012 local terms energy: -409.912913 where: bonds (distance) C4'-P energy: -87.943 bonds (distance) P-C4' energy: -84.762 flat angles C4'-P-C4' energy: -88.516 flat angles P-C4'-P energy: -69.339 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: 23.572 (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: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1306.397528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.397528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.012214 (E_RNA) where: Base-Base interactions energy: -935.575 where: short stacking energy: -410.589 Base-Backbone interact. energy: 1.527 local terms energy: -394.964675 where: bonds (distance) C4'-P energy: -81.199 bonds (distance) P-C4' energy: -85.412 flat angles C4'-P-C4' energy: -97.106 flat angles P-C4'-P energy: -50.857 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: 22.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2096.958823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.958823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.665979 (E_RNA) where: Base-Base interactions energy: -1506.553 where: short stacking energy: -633.867 Base-Backbone interact. energy: -1.155 local terms energy: -592.957569 where: bonds (distance) C4'-P energy: -108.729 bonds (distance) P-C4' energy: -111.105 flat angles C4'-P-C4' energy: -125.907 flat angles P-C4'-P energy: -86.546 tors. eta vs tors. theta energy: -160.671 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -1955.325243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.325243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.810327 (E_RNA) where: Base-Base interactions energy: -1408.728 where: short stacking energy: -561.155 Base-Backbone interact. energy: -0.030 local terms energy: -552.052753 where: bonds (distance) C4'-P energy: -110.557 bonds (distance) P-C4' energy: -108.650 flat angles C4'-P-C4' energy: -119.256 flat angles P-C4'-P energy: -73.111 tors. eta vs tors. theta energy: -140.479 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -1871.026455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.026455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.944012 (E_RNA) where: Base-Base interactions energy: -1353.271 where: short stacking energy: -560.050 Base-Backbone interact. energy: -0.725 local terms energy: -527.947958 where: bonds (distance) C4'-P energy: -96.714 bonds (distance) P-C4' energy: -111.908 flat angles C4'-P-C4' energy: -113.199 flat angles P-C4'-P energy: -66.790 tors. eta vs tors. theta energy: -139.337 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -1843.603035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.603035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.532921 (E_RNA) where: Base-Base interactions energy: -1344.949 where: short stacking energy: -548.893 Base-Backbone interact. energy: 5.785 local terms energy: -511.369274 where: bonds (distance) C4'-P energy: -110.441 bonds (distance) P-C4' energy: -110.166 flat angles C4'-P-C4' energy: -97.346 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -137.918 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -1604.968251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.968251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.791926 (E_RNA) where: Base-Base interactions energy: -1147.687 where: short stacking energy: -472.210 Base-Backbone interact. energy: -3.168 local terms energy: -474.936999 where: bonds (distance) C4'-P energy: -96.177 bonds (distance) P-C4' energy: -94.870 flat angles C4'-P-C4' energy: -94.532 flat angles P-C4'-P energy: -69.796 tors. eta vs tors. theta energy: -119.563 Dist. restrs. and SS energy: 20.824 (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: 4 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -1538.848821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.848821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.323587 (E_RNA) where: Base-Base interactions energy: -1093.500 where: short stacking energy: -441.366 Base-Backbone interact. energy: 1.151 local terms energy: -463.974473 where: bonds (distance) C4'-P energy: -109.296 bonds (distance) P-C4' energy: -103.976 flat angles C4'-P-C4' energy: -103.634 flat angles P-C4'-P energy: -55.565 tors. eta vs tors. theta energy: -91.504 Dist. restrs. and SS energy: 17.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -1398.272521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.272521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.831825 (E_RNA) where: Base-Base interactions energy: -996.447 where: short stacking energy: -425.007 Base-Backbone interact. energy: -1.499 local terms energy: -414.886364 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -93.092 flat angles C4'-P-C4' energy: -98.964 flat angles P-C4'-P energy: -53.831 tors. eta vs tors. theta energy: -94.602 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1269.264763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.264763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.982009 (E_RNA) where: Base-Base interactions energy: -938.180 where: short stacking energy: -377.969 Base-Backbone interact. energy: -0.847 local terms energy: -353.955543 where: bonds (distance) C4'-P energy: -73.081 bonds (distance) P-C4' energy: -93.021 flat angles C4'-P-C4' energy: -84.655 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 23.717 (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: 371 Temperature: 0.900000 Total energy: -2062.208969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.208969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.547921 (E_RNA) where: Base-Base interactions energy: -1473.842 where: short stacking energy: -624.727 Base-Backbone interact. energy: -2.121 local terms energy: -590.585563 where: bonds (distance) C4'-P energy: -112.753 bonds (distance) P-C4' energy: -108.733 flat angles C4'-P-C4' energy: -118.494 flat angles P-C4'-P energy: -86.568 tors. eta vs tors. theta energy: -164.037 Dist. restrs. and SS energy: 4.339 (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: 5 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -1956.545074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.545074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.232468 (E_RNA) where: Base-Base interactions energy: -1397.984 where: short stacking energy: -553.144 Base-Backbone interact. energy: -4.060 local terms energy: -563.188594 where: bonds (distance) C4'-P energy: -113.800 bonds (distance) P-C4' energy: -106.425 flat angles C4'-P-C4' energy: -114.183 flat angles P-C4'-P energy: -79.513 tors. eta vs tors. theta energy: -149.267 Dist. restrs. and SS energy: 8.687 (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: 8 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -1870.781325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.781325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.423825 (E_RNA) where: Base-Base interactions energy: -1322.433 where: short stacking energy: -567.570 Base-Backbone interact. energy: -0.117 local terms energy: -561.873246 where: bonds (distance) C4'-P energy: -97.866 bonds (distance) P-C4' energy: -116.448 flat angles C4'-P-C4' energy: -118.131 flat angles P-C4'-P energy: -82.759 tors. eta vs tors. theta energy: -146.670 Dist. restrs. and SS energy: 13.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -1834.549389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.549389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.835419 (E_RNA) where: Base-Base interactions energy: -1332.249 where: short stacking energy: -529.632 Base-Backbone interact. energy: 2.905 local terms energy: -515.491099 where: bonds (distance) C4'-P energy: -100.759 bonds (distance) P-C4' energy: -97.907 flat angles C4'-P-C4' energy: -123.867 flat angles P-C4'-P energy: -62.968 tors. eta vs tors. theta energy: -129.989 Dist. restrs. and SS energy: 10.286 (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: 1 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -1634.349967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.349967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.710325 (E_RNA) where: Base-Base interactions energy: -1187.217 where: short stacking energy: -519.436 Base-Backbone interact. energy: 4.365 local terms energy: -473.858381 where: bonds (distance) C4'-P energy: -73.491 bonds (distance) P-C4' energy: -102.810 flat angles C4'-P-C4' energy: -111.652 flat angles P-C4'-P energy: -59.793 tors. eta vs tors. theta energy: -126.113 Dist. restrs. and SS energy: 22.360 (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: 4 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -1535.152678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.152678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.170250 (E_RNA) where: Base-Base interactions energy: -1097.445 where: short stacking energy: -465.492 Base-Backbone interact. energy: -1.529 local terms energy: -450.196056 where: bonds (distance) C4'-P energy: -95.432 bonds (distance) P-C4' energy: -88.105 flat angles C4'-P-C4' energy: -104.261 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -103.768 Dist. restrs. and SS energy: 14.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -1397.294881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.294881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.703747 (E_RNA) where: Base-Base interactions energy: -970.284 where: short stacking energy: -428.247 Base-Backbone interact. energy: -3.137 local terms energy: -437.283049 where: bonds (distance) C4'-P energy: -86.301 bonds (distance) P-C4' energy: -94.868 flat angles C4'-P-C4' energy: -106.628 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -96.139 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1282.290717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.290717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.250590 (E_RNA) where: Base-Base interactions energy: -926.662 where: short stacking energy: -377.527 Base-Backbone interact. energy: -0.129 local terms energy: -379.459834 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -89.207 flat angles C4'-P-C4' energy: -88.982 flat angles P-C4'-P energy: -62.759 tors. eta vs tors. theta energy: -74.321 Dist. restrs. and SS energy: 23.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2056.429075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.429075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.981874 (E_RNA) where: Base-Base interactions energy: -1482.141 where: short stacking energy: -632.663 Base-Backbone interact. energy: -0.579 local terms energy: -577.262423 where: bonds (distance) C4'-P energy: -104.492 bonds (distance) P-C4' energy: -107.299 flat angles C4'-P-C4' energy: -122.338 flat angles P-C4'-P energy: -83.780 tors. eta vs tors. theta energy: -159.353 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -1968.683070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.683070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.932522 (E_RNA) where: Base-Base interactions energy: -1440.438 where: short stacking energy: -590.474 Base-Backbone interact. energy: 0.359 local terms energy: -543.853439 where: bonds (distance) C4'-P energy: -107.435 bonds (distance) P-C4' energy: -104.649 flat angles C4'-P-C4' energy: -116.976 flat angles P-C4'-P energy: -69.659 tors. eta vs tors. theta energy: -145.135 Dist. restrs. and SS energy: 15.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -1897.755199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.755199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.866689 (E_RNA) where: Base-Base interactions energy: -1333.444 where: short stacking energy: -569.949 Base-Backbone interact. energy: -1.399 local terms energy: -572.023967 where: bonds (distance) C4'-P energy: -117.020 bonds (distance) P-C4' energy: -103.340 flat angles C4'-P-C4' energy: -122.761 flat angles P-C4'-P energy: -82.511 tors. eta vs tors. theta energy: -146.392 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -1813.919198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.919198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.158430 (E_RNA) where: Base-Base interactions energy: -1335.891 where: short stacking energy: -536.652 Base-Backbone interact. energy: -3.883 local terms energy: -485.384287 where: bonds (distance) C4'-P energy: -84.137 bonds (distance) P-C4' energy: -98.756 flat angles C4'-P-C4' energy: -110.047 flat angles P-C4'-P energy: -72.305 tors. eta vs tors. theta energy: -120.139 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -1679.939730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.939730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.886046 (E_RNA) where: Base-Base interactions energy: -1216.705 where: short stacking energy: -550.093 Base-Backbone interact. energy: -2.901 local terms energy: -487.280183 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -91.100 flat angles C4'-P-C4' energy: -113.442 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -129.590 Dist. restrs. and SS energy: 26.946 (S_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: 372 Temperature: 1.221429 Total energy: -1529.118122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.118122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.321476 (E_RNA) where: Base-Base interactions energy: -1135.712 where: short stacking energy: -466.877 Base-Backbone interact. energy: -2.824 local terms energy: -402.785153 where: bonds (distance) C4'-P energy: -76.306 bonds (distance) P-C4' energy: -94.562 flat angles C4'-P-C4' energy: -92.683 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -94.909 Dist. restrs. and SS energy: 12.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -1425.135616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.135616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.196497 (E_RNA) where: Base-Base interactions energy: -1014.956 where: short stacking energy: -419.761 Base-Backbone interact. energy: -3.269 local terms energy: -420.971288 where: bonds (distance) C4'-P energy: -81.800 bonds (distance) P-C4' energy: -94.164 flat angles C4'-P-C4' energy: -101.179 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -89.432 Dist. restrs. and SS energy: 14.061 (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: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1296.185079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.185079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.011200 (E_RNA) where: Base-Base interactions energy: -919.593 where: short stacking energy: -386.415 Base-Backbone interact. energy: 4.220 local terms energy: -394.638702 where: bonds (distance) C4'-P energy: -82.943 bonds (distance) P-C4' energy: -84.953 flat angles C4'-P-C4' energy: -84.274 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -80.134 Dist. restrs. and SS energy: 13.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2054.120113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.120113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.763052 (E_RNA) where: Base-Base interactions energy: -1481.404 where: short stacking energy: -645.057 Base-Backbone interact. energy: 0.193 local terms energy: -577.551369 where: bonds (distance) C4'-P energy: -105.513 bonds (distance) P-C4' energy: -105.571 flat angles C4'-P-C4' energy: -114.386 flat angles P-C4'-P energy: -88.457 tors. eta vs tors. theta energy: -163.624 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: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -1963.735072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.735072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.703758 (E_RNA) where: Base-Base interactions energy: -1431.202 where: short stacking energy: -586.794 Base-Backbone interact. energy: -3.753 local terms energy: -543.748964 where: bonds (distance) C4'-P energy: -102.978 bonds (distance) P-C4' energy: -102.304 flat angles C4'-P-C4' energy: -123.183 flat angles P-C4'-P energy: -73.867 tors. eta vs tors. theta energy: -141.417 Dist. restrs. and SS energy: 14.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -1819.101101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.101101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.167125 (E_RNA) where: Base-Base interactions energy: -1295.253 where: short stacking energy: -563.286 Base-Backbone interact. energy: -3.286 local terms energy: -530.628103 where: bonds (distance) C4'-P energy: -102.125 bonds (distance) P-C4' energy: -96.546 flat angles C4'-P-C4' energy: -126.876 flat angles P-C4'-P energy: -68.138 tors. eta vs tors. theta energy: -136.943 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -1807.121154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.121154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.023475 (E_RNA) where: Base-Base interactions energy: -1309.158 where: short stacking energy: -551.547 Base-Backbone interact. energy: -2.306 local terms energy: -510.559809 where: bonds (distance) C4'-P energy: -102.128 bonds (distance) P-C4' energy: -104.983 flat angles C4'-P-C4' energy: -104.870 flat angles P-C4'-P energy: -72.139 tors. eta vs tors. theta energy: -126.440 Dist. restrs. and SS energy: 14.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -1663.381641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.381641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.264638 (E_RNA) where: Base-Base interactions energy: -1217.234 where: short stacking energy: -510.285 Base-Backbone interact. energy: 0.740 local terms energy: -472.771204 where: bonds (distance) C4'-P energy: -87.392 bonds (distance) P-C4' energy: -110.109 flat angles C4'-P-C4' energy: -97.888 flat angles P-C4'-P energy: -50.612 tors. eta vs tors. theta energy: -126.771 Dist. restrs. and SS energy: 25.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -1545.575392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.575392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.804897 (E_RNA) where: Base-Base interactions energy: -1111.492 where: short stacking energy: -472.664 Base-Backbone interact. energy: -1.660 local terms energy: -453.652861 where: bonds (distance) C4'-P energy: -80.841 bonds (distance) P-C4' energy: -80.013 flat angles C4'-P-C4' energy: -101.202 flat angles P-C4'-P energy: -71.739 tors. eta vs tors. theta energy: -119.858 Dist. restrs. and SS energy: 21.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -1435.065116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.065116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.458890 (E_RNA) where: Base-Base interactions energy: -1020.303 where: short stacking energy: -418.847 Base-Backbone interact. energy: 0.786 local terms energy: -428.941873 where: bonds (distance) C4'-P energy: -93.710 bonds (distance) P-C4' energy: -94.089 flat angles C4'-P-C4' energy: -97.034 flat angles P-C4'-P energy: -52.739 tors. eta vs tors. theta energy: -91.369 Dist. restrs. and SS energy: 13.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1299.314589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.314589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.818072 (E_RNA) where: Base-Base interactions energy: -954.574 where: short stacking energy: -408.949 Base-Backbone interact. energy: 4.282 local terms energy: -367.526098 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -92.992 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -88.428 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2088.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.318522 (E_RNA) where: Base-Base interactions energy: -1487.140 where: short stacking energy: -613.944 Base-Backbone interact. energy: -3.590 local terms energy: -599.588218 where: bonds (distance) C4'-P energy: -111.209 bonds (distance) P-C4' energy: -118.482 flat angles C4'-P-C4' energy: -112.880 flat angles P-C4'-P energy: -92.445 tors. eta vs tors. theta energy: -164.573 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -1970.940661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.940661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.936579 (E_RNA) where: Base-Base interactions energy: -1408.282 where: short stacking energy: -580.967 Base-Backbone interact. energy: -3.688 local terms energy: -574.967322 where: bonds (distance) C4'-P energy: -103.186 bonds (distance) P-C4' energy: -117.365 flat angles C4'-P-C4' energy: -125.124 flat angles P-C4'-P energy: -80.230 tors. eta vs tors. theta energy: -149.062 Dist. restrs. and SS energy: 15.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -1885.277901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.277901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.027290 (E_RNA) where: Base-Base interactions energy: -1382.967 where: short stacking energy: -545.770 Base-Backbone interact. energy: -4.370 local terms energy: -511.690507 where: bonds (distance) C4'-P energy: -104.801 bonds (distance) P-C4' energy: -102.419 flat angles C4'-P-C4' energy: -103.546 flat angles P-C4'-P energy: -65.804 tors. eta vs tors. theta energy: -135.120 Dist. restrs. and SS energy: 13.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -1793.897957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.897957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.997318 (E_RNA) where: Base-Base interactions energy: -1314.597 where: short stacking energy: -540.897 Base-Backbone interact. energy: -2.250 local terms energy: -488.149698 where: bonds (distance) C4'-P energy: -86.100 bonds (distance) P-C4' energy: -85.747 flat angles C4'-P-C4' energy: -116.630 flat angles P-C4'-P energy: -63.212 tors. eta vs tors. theta energy: -136.461 Dist. restrs. and SS energy: 11.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -1613.998121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.998121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.929060 (E_RNA) where: Base-Base interactions energy: -1171.860 where: short stacking energy: -473.375 Base-Backbone interact. energy: -5.282 local terms energy: -460.787323 where: bonds (distance) C4'-P energy: -82.905 bonds (distance) P-C4' energy: -100.579 flat angles C4'-P-C4' energy: -103.379 flat angles P-C4'-P energy: -65.137 tors. eta vs tors. theta energy: -108.787 Dist. restrs. and SS energy: 23.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -1584.939562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.939562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.501292 (E_RNA) where: Base-Base interactions energy: -1139.805 where: short stacking energy: -475.273 Base-Backbone interact. energy: -3.987 local terms energy: -458.709140 where: bonds (distance) C4'-P energy: -95.846 bonds (distance) P-C4' energy: -103.042 flat angles C4'-P-C4' energy: -89.935 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -115.042 Dist. restrs. and SS energy: 17.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -1458.093766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.093766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.719536 (E_RNA) where: Base-Base interactions energy: -1007.468 where: short stacking energy: -418.666 Base-Backbone interact. energy: 0.639 local terms energy: -461.890832 where: bonds (distance) C4'-P energy: -98.067 bonds (distance) P-C4' energy: -108.273 flat angles C4'-P-C4' energy: -93.183 flat angles P-C4'-P energy: -64.482 tors. eta vs tors. theta energy: -97.886 Dist. restrs. and SS energy: 10.626 (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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1313.738164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.738164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.493342 (E_RNA) where: Base-Base interactions energy: -961.313 where: short stacking energy: -361.660 Base-Backbone interact. energy: 0.012 local terms energy: -366.192578 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -80.015 flat angles C4'-P-C4' energy: -90.454 flat angles P-C4'-P energy: -61.122 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 13.755 (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: 375 Temperature: 0.900000 Total energy: -2082.507244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.507244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.060430 (E_RNA) where: Base-Base interactions energy: -1500.175 where: short stacking energy: -620.307 Base-Backbone interact. energy: -3.077 local terms energy: -582.808161 where: bonds (distance) C4'-P energy: -105.237 bonds (distance) P-C4' energy: -113.809 flat angles C4'-P-C4' energy: -122.736 flat angles P-C4'-P energy: -80.127 tors. eta vs tors. theta energy: -160.899 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -1973.278999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.278999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.476975 (E_RNA) where: Base-Base interactions energy: -1426.769 where: short stacking energy: -581.452 Base-Backbone interact. energy: -5.970 local terms energy: -552.738368 where: bonds (distance) C4'-P energy: -105.022 bonds (distance) P-C4' energy: -117.345 flat angles C4'-P-C4' energy: -120.045 flat angles P-C4'-P energy: -65.187 tors. eta vs tors. theta energy: -145.139 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -1870.165056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.165056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.374858 (E_RNA) where: Base-Base interactions energy: -1359.667 where: short stacking energy: -541.261 Base-Backbone interact. energy: 0.634 local terms energy: -523.341795 where: bonds (distance) C4'-P energy: -104.203 bonds (distance) P-C4' energy: -94.909 flat angles C4'-P-C4' energy: -118.334 flat angles P-C4'-P energy: -74.838 tors. eta vs tors. theta energy: -131.058 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: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -1837.835616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.835616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.915337 (E_RNA) where: Base-Base interactions energy: -1319.478 where: short stacking energy: -533.916 Base-Backbone interact. energy: 1.078 local terms energy: -529.516227 where: bonds (distance) C4'-P energy: -92.116 bonds (distance) P-C4' energy: -104.682 flat angles C4'-P-C4' energy: -118.710 flat angles P-C4'-P energy: -75.020 tors. eta vs tors. theta energy: -138.987 Dist. restrs. and SS energy: 10.080 (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: 1 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -1619.777206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.777206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.915267 (E_RNA) where: Base-Base interactions energy: -1177.175 where: short stacking energy: -474.691 Base-Backbone interact. energy: -2.451 local terms energy: -463.289246 where: bonds (distance) C4'-P energy: -89.521 bonds (distance) P-C4' energy: -96.831 flat angles C4'-P-C4' energy: -105.892 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -123.347 Dist. restrs. and SS energy: 23.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -1629.769827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.769827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.663002 (E_RNA) where: Base-Base interactions energy: -1187.681 where: short stacking energy: -498.628 Base-Backbone interact. energy: 2.946 local terms energy: -459.928516 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -102.260 flat angles C4'-P-C4' energy: -103.687 flat angles P-C4'-P energy: -69.654 tors. eta vs tors. theta energy: -109.867 Dist. restrs. and SS energy: 14.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -1416.581930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.581930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.024154 (E_RNA) where: Base-Base interactions energy: -1017.176 where: short stacking energy: -437.205 Base-Backbone interact. energy: -2.903 local terms energy: -415.945151 where: bonds (distance) C4'-P energy: -92.077 bonds (distance) P-C4' energy: -66.776 flat angles C4'-P-C4' energy: -98.571 flat angles P-C4'-P energy: -61.706 tors. eta vs tors. theta energy: -96.815 Dist. restrs. and SS energy: 19.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1379.629371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.629371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.977127 (E_RNA) where: Base-Base interactions energy: -1025.935 where: short stacking energy: -423.410 Base-Backbone interact. energy: 2.779 local terms energy: -371.821330 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -97.709 flat angles P-C4'-P energy: -54.755 tors. eta vs tors. theta energy: -85.667 Dist. restrs. and SS energy: 15.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2078.619241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.619241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.565383 (E_RNA) where: Base-Base interactions energy: -1499.878 where: short stacking energy: -618.751 Base-Backbone interact. energy: -3.707 local terms energy: -578.980725 where: bonds (distance) C4'-P energy: -110.020 bonds (distance) P-C4' energy: -110.103 flat angles C4'-P-C4' energy: -125.272 flat angles P-C4'-P energy: -80.290 tors. eta vs tors. theta energy: -153.295 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -1968.682983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.682983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.012792 (E_RNA) where: Base-Base interactions energy: -1421.005 where: short stacking energy: -601.535 Base-Backbone interact. energy: -1.003 local terms energy: -563.004528 where: bonds (distance) C4'-P energy: -99.963 bonds (distance) P-C4' energy: -114.670 flat angles C4'-P-C4' energy: -124.578 flat angles P-C4'-P energy: -77.121 tors. eta vs tors. theta energy: -146.672 Dist. restrs. and SS energy: 16.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -1866.765586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.765586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.714201 (E_RNA) where: Base-Base interactions energy: -1363.605 where: short stacking energy: -536.300 Base-Backbone interact. energy: -1.548 local terms energy: -510.560517 where: bonds (distance) C4'-P energy: -110.313 bonds (distance) P-C4' energy: -96.545 flat angles C4'-P-C4' energy: -118.351 flat angles P-C4'-P energy: -64.907 tors. eta vs tors. theta energy: -120.444 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -1825.724655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.724655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.114608 (E_RNA) where: Base-Base interactions energy: -1304.347 where: short stacking energy: -560.303 Base-Backbone interact. energy: -4.352 local terms energy: -528.415819 where: bonds (distance) C4'-P energy: -93.006 bonds (distance) P-C4' energy: -104.159 flat angles C4'-P-C4' energy: -123.665 flat angles P-C4'-P energy: -62.738 tors. eta vs tors. theta energy: -144.849 Dist. restrs. and SS energy: 11.390 (S_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: 376 Temperature: 1.157143 Total energy: -1642.627338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.627338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.549205 (E_RNA) where: Base-Base interactions energy: -1171.283 where: short stacking energy: -499.916 Base-Backbone interact. energy: -2.517 local terms energy: -490.749419 where: bonds (distance) C4'-P energy: -105.666 bonds (distance) P-C4' energy: -89.401 flat angles C4'-P-C4' energy: -105.860 flat angles P-C4'-P energy: -66.781 tors. eta vs tors. theta energy: -123.041 Dist. restrs. and SS energy: 21.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -1624.568386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.568386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.826299 (E_RNA) where: Base-Base interactions energy: -1174.910 where: short stacking energy: -504.025 Base-Backbone interact. energy: -1.430 local terms energy: -464.486437 where: bonds (distance) C4'-P energy: -91.918 bonds (distance) P-C4' energy: -92.677 flat angles C4'-P-C4' energy: -98.561 flat angles P-C4'-P energy: -62.032 tors. eta vs tors. theta energy: -119.298 Dist. restrs. and SS energy: 16.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -1369.831432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.831432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.952048 (E_RNA) where: Base-Base interactions energy: -971.285 where: short stacking energy: -388.876 Base-Backbone interact. energy: 3.343 local terms energy: -416.010321 where: bonds (distance) C4'-P energy: -75.529 bonds (distance) P-C4' energy: -110.343 flat angles C4'-P-C4' energy: -93.715 flat angles P-C4'-P energy: -55.582 tors. eta vs tors. theta energy: -80.841 Dist. restrs. and SS energy: 14.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1327.445141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.445141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.018737 (E_RNA) where: Base-Base interactions energy: -940.162 where: short stacking energy: -395.019 Base-Backbone interact. energy: -1.330 local terms energy: -406.526335 where: bonds (distance) C4'-P energy: -74.064 bonds (distance) P-C4' energy: -102.643 flat angles C4'-P-C4' energy: -89.072 flat angles P-C4'-P energy: -59.469 tors. eta vs tors. theta energy: -81.278 Dist. restrs. and SS energy: 20.574 (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: 377 Temperature: 0.900000 Total energy: -2063.927027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.927027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.077310 (E_RNA) where: Base-Base interactions energy: -1481.438 where: short stacking energy: -623.549 Base-Backbone interact. energy: -3.768 local terms energy: -582.871169 where: bonds (distance) C4'-P energy: -116.057 bonds (distance) P-C4' energy: -114.801 flat angles C4'-P-C4' energy: -109.381 flat angles P-C4'-P energy: -87.664 tors. eta vs tors. theta energy: -154.968 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -1964.791291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.791291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.370894 (E_RNA) where: Base-Base interactions energy: -1434.583 where: short stacking energy: -599.195 Base-Backbone interact. energy: -1.749 local terms energy: -544.039277 where: bonds (distance) C4'-P energy: -90.316 bonds (distance) P-C4' energy: -114.261 flat angles C4'-P-C4' energy: -120.989 flat angles P-C4'-P energy: -78.759 tors. eta vs tors. theta energy: -139.715 Dist. restrs. and SS energy: 15.580 (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: 7 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -1873.489617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.489617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.722465 (E_RNA) where: Base-Base interactions energy: -1361.902 where: short stacking energy: -551.469 Base-Backbone interact. energy: -3.609 local terms energy: -517.211220 where: bonds (distance) C4'-P energy: -110.587 bonds (distance) P-C4' energy: -96.446 flat angles C4'-P-C4' energy: -117.528 flat angles P-C4'-P energy: -66.420 tors. eta vs tors. theta energy: -126.230 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -1820.106933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.106933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.581228 (E_RNA) where: Base-Base interactions energy: -1324.569 where: short stacking energy: -560.887 Base-Backbone interact. energy: 0.634 local terms energy: -508.646075 where: bonds (distance) C4'-P energy: -93.754 bonds (distance) P-C4' energy: -96.289 flat angles C4'-P-C4' energy: -103.426 flat angles P-C4'-P energy: -84.412 tors. eta vs tors. theta energy: -130.765 Dist. restrs. and SS energy: 12.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -1601.393000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.393000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.351001 (E_RNA) where: Base-Base interactions energy: -1171.010 where: short stacking energy: -487.966 Base-Backbone interact. energy: -3.505 local terms energy: -451.835368 where: bonds (distance) C4'-P energy: -81.100 bonds (distance) P-C4' energy: -94.775 flat angles C4'-P-C4' energy: -104.743 flat angles P-C4'-P energy: -55.151 tors. eta vs tors. theta energy: -116.067 Dist. restrs. and SS energy: 24.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -1573.843717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.843717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.617783 (E_RNA) where: Base-Base interactions energy: -1112.742 where: short stacking energy: -458.888 Base-Backbone interact. energy: -0.276 local terms energy: -477.600530 where: bonds (distance) C4'-P energy: -85.903 bonds (distance) P-C4' energy: -104.439 flat angles C4'-P-C4' energy: -106.139 flat angles P-C4'-P energy: -67.553 tors. eta vs tors. theta energy: -113.567 Dist. restrs. and SS energy: 16.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -1420.272456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.272456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.351952 (E_RNA) where: Base-Base interactions energy: -1039.001 where: short stacking energy: -412.980 Base-Backbone interact. energy: -0.176 local terms energy: -393.175538 where: bonds (distance) C4'-P energy: -82.976 bonds (distance) P-C4' energy: -86.433 flat angles C4'-P-C4' energy: -101.719 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -78.777 Dist. restrs. and SS energy: 12.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1321.479258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.479258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.694469 (E_RNA) where: Base-Base interactions energy: -953.237 where: short stacking energy: -387.735 Base-Backbone interact. energy: 5.520 local terms energy: -389.977971 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -96.312 flat angles C4'-P-C4' energy: -104.865 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -78.290 Dist. restrs. and SS energy: 16.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2051.918318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.918318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.354627 (E_RNA) where: Base-Base interactions energy: -1468.049 where: short stacking energy: -631.887 Base-Backbone interact. energy: -0.089 local terms energy: -587.216747 where: bonds (distance) C4'-P energy: -111.628 bonds (distance) P-C4' energy: -103.366 flat angles C4'-P-C4' energy: -120.860 flat angles P-C4'-P energy: -85.931 tors. eta vs tors. theta energy: -165.432 Dist. restrs. and SS energy: 3.436 (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: 378 Temperature: 0.964286 Total energy: -1959.797803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.797803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.526384 (E_RNA) where: Base-Base interactions energy: -1413.623 where: short stacking energy: -599.502 Base-Backbone interact. energy: -0.570 local terms energy: -560.333204 where: bonds (distance) C4'-P energy: -101.644 bonds (distance) P-C4' energy: -105.471 flat angles C4'-P-C4' energy: -124.023 flat angles P-C4'-P energy: -84.174 tors. eta vs tors. theta energy: -145.022 Dist. restrs. and SS energy: 14.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -1852.116423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.116423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.886697 (E_RNA) where: Base-Base interactions energy: -1360.337 where: short stacking energy: -553.219 Base-Backbone interact. energy: -0.247 local terms energy: -502.303155 where: bonds (distance) C4'-P energy: -94.028 bonds (distance) P-C4' energy: -94.061 flat angles C4'-P-C4' energy: -121.241 flat angles P-C4'-P energy: -62.907 tors. eta vs tors. theta energy: -130.066 Dist. restrs. and SS energy: 10.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -1806.690335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.690335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.569557 (E_RNA) where: Base-Base interactions energy: -1289.177 where: short stacking energy: -548.777 Base-Backbone interact. energy: -1.423 local terms energy: -529.969722 where: bonds (distance) C4'-P energy: -105.336 bonds (distance) P-C4' energy: -93.392 flat angles C4'-P-C4' energy: -122.729 flat angles P-C4'-P energy: -72.836 tors. eta vs tors. theta energy: -135.676 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -1613.610983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.610983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.419492 (E_RNA) where: Base-Base interactions energy: -1154.953 where: short stacking energy: -489.467 Base-Backbone interact. energy: 0.210 local terms energy: -470.675677 where: bonds (distance) C4'-P energy: -90.238 bonds (distance) P-C4' energy: -100.244 flat angles C4'-P-C4' energy: -107.289 flat angles P-C4'-P energy: -62.527 tors. eta vs tors. theta energy: -110.377 Dist. restrs. and SS energy: 11.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -1602.389057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.389057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.641181 (E_RNA) where: Base-Base interactions energy: -1176.510 where: short stacking energy: -481.237 Base-Backbone interact. energy: -3.704 local terms energy: -444.426854 where: bonds (distance) C4'-P energy: -88.341 bonds (distance) P-C4' energy: -83.468 flat angles C4'-P-C4' energy: -101.676 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -126.689 Dist. restrs. and SS energy: 22.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -1374.766930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.766930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.602805 (E_RNA) where: Base-Base interactions energy: -966.792 where: short stacking energy: -408.057 Base-Backbone interact. energy: 4.448 local terms energy: -426.258635 where: bonds (distance) C4'-P energy: -91.205 bonds (distance) P-C4' energy: -90.262 flat angles C4'-P-C4' energy: -95.493 flat angles P-C4'-P energy: -60.977 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: 13.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1292.143150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.143150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.503680 (E_RNA) where: Base-Base interactions energy: -962.749 where: short stacking energy: -394.831 Base-Backbone interact. energy: 0.104 local terms energy: -348.858230 where: bonds (distance) C4'-P energy: -62.474 bonds (distance) P-C4' energy: -81.099 flat angles C4'-P-C4' energy: -84.269 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 19.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2070.122476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.122476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.604041 (E_RNA) where: Base-Base interactions energy: -1486.417 where: short stacking energy: -636.714 Base-Backbone interact. energy: -2.358 local terms energy: -584.829671 where: bonds (distance) C4'-P energy: -107.198 bonds (distance) P-C4' energy: -115.683 flat angles C4'-P-C4' energy: -111.507 flat angles P-C4'-P energy: -92.129 tors. eta vs tors. theta energy: -158.313 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -1964.317494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.317494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.161414 (E_RNA) where: Base-Base interactions energy: -1440.626 where: short stacking energy: -582.152 Base-Backbone interact. energy: -3.850 local terms energy: -534.685155 where: bonds (distance) C4'-P energy: -86.640 bonds (distance) P-C4' energy: -104.329 flat angles C4'-P-C4' energy: -125.461 flat angles P-C4'-P energy: -71.030 tors. eta vs tors. theta energy: -147.224 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: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -1903.759651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.759651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.190630 (E_RNA) where: Base-Base interactions energy: -1367.046 where: short stacking energy: -562.882 Base-Backbone interact. energy: -0.056 local terms energy: -550.089140 where: bonds (distance) C4'-P energy: -107.522 bonds (distance) P-C4' energy: -110.828 flat angles C4'-P-C4' energy: -121.023 flat angles P-C4'-P energy: -74.324 tors. eta vs tors. theta energy: -136.392 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -1777.488007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.488007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.279011 (E_RNA) where: Base-Base interactions energy: -1290.968 where: short stacking energy: -559.663 Base-Backbone interact. energy: -2.132 local terms energy: -502.179744 where: bonds (distance) C4'-P energy: -95.322 bonds (distance) P-C4' energy: -97.537 flat angles C4'-P-C4' energy: -104.756 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -138.102 Dist. restrs. and SS energy: 17.791 (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: 4 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -1596.554434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.554434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.462256 (E_RNA) where: Base-Base interactions energy: -1149.213 where: short stacking energy: -466.468 Base-Backbone interact. energy: -1.774 local terms energy: -461.474909 where: bonds (distance) C4'-P energy: -91.188 bonds (distance) P-C4' energy: -80.454 flat angles C4'-P-C4' energy: -100.128 flat angles P-C4'-P energy: -84.205 tors. eta vs tors. theta energy: -105.500 Dist. restrs. and SS energy: 15.908 (S_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: 379 Temperature: 1.221429 Total energy: -1550.529795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.529795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.496388 (E_RNA) where: Base-Base interactions energy: -1113.407 where: short stacking energy: -437.260 Base-Backbone interact. energy: -2.033 local terms energy: -454.056032 where: bonds (distance) C4'-P energy: -97.135 bonds (distance) P-C4' energy: -97.149 flat angles C4'-P-C4' energy: -92.511 flat angles P-C4'-P energy: -56.115 tors. eta vs tors. theta energy: -111.146 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -1348.867206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.867206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.225413 (E_RNA) where: Base-Base interactions energy: -977.254 where: short stacking energy: -386.372 Base-Backbone interact. energy: -1.509 local terms energy: -388.461884 where: bonds (distance) C4'-P energy: -87.147 bonds (distance) P-C4' energy: -83.073 flat angles C4'-P-C4' energy: -84.138 flat angles P-C4'-P energy: -59.927 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: 18.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1311.852785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.852785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.395651 (E_RNA) where: Base-Base interactions energy: -925.200 where: short stacking energy: -396.266 Base-Backbone interact. energy: 0.118 local terms energy: -411.314098 where: bonds (distance) C4'-P energy: -68.187 bonds (distance) P-C4' energy: -81.538 flat angles C4'-P-C4' energy: -112.891 flat angles P-C4'-P energy: -61.720 tors. eta vs tors. theta energy: -86.978 Dist. restrs. and SS energy: 24.543 (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: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2084.061091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.061091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.069141 (E_RNA) where: Base-Base interactions energy: -1502.751 where: short stacking energy: -622.698 Base-Backbone interact. energy: -2.804 local terms energy: -581.513612 where: bonds (distance) C4'-P energy: -103.145 bonds (distance) P-C4' energy: -109.989 flat angles C4'-P-C4' energy: -129.459 flat angles P-C4'-P energy: -77.743 tors. eta vs tors. theta energy: -161.178 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -1980.693564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.693564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.576228 (E_RNA) where: Base-Base interactions energy: -1414.224 where: short stacking energy: -588.028 Base-Backbone interact. energy: -2.624 local terms energy: -575.728964 where: bonds (distance) C4'-P energy: -117.190 bonds (distance) P-C4' energy: -109.619 flat angles C4'-P-C4' energy: -114.108 flat angles P-C4'-P energy: -84.080 tors. eta vs tors. theta energy: -150.732 Dist. restrs. and SS energy: 11.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -1878.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.912741 (E_RNA) where: Base-Base interactions energy: -1347.675 where: short stacking energy: -554.862 Base-Backbone interact. energy: -2.081 local terms energy: -543.157127 where: bonds (distance) C4'-P energy: -100.001 bonds (distance) P-C4' energy: -112.109 flat angles C4'-P-C4' energy: -110.596 flat angles P-C4'-P energy: -81.202 tors. eta vs tors. theta energy: -139.249 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -1785.918899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.918899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.788791 (E_RNA) where: Base-Base interactions energy: -1298.309 where: short stacking energy: -547.482 Base-Backbone interact. energy: -3.070 local terms energy: -498.409957 where: bonds (distance) C4'-P energy: -96.762 bonds (distance) P-C4' energy: -99.681 flat angles C4'-P-C4' energy: -108.556 flat angles P-C4'-P energy: -64.743 tors. eta vs tors. theta energy: -128.668 Dist. restrs. and SS energy: 13.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -1596.996285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.996285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.607994 (E_RNA) where: Base-Base interactions energy: -1123.500 where: short stacking energy: -482.647 Base-Backbone interact. energy: 7.448 local terms energy: -496.555677 where: bonds (distance) C4'-P energy: -106.390 bonds (distance) P-C4' energy: -115.234 flat angles C4'-P-C4' energy: -98.086 flat angles P-C4'-P energy: -61.233 tors. eta vs tors. theta energy: -115.613 Dist. restrs. and SS energy: 15.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -1554.017643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.017643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.411437 (E_RNA) where: Base-Base interactions energy: -1137.685 where: short stacking energy: -449.979 Base-Backbone interact. energy: 6.829 local terms energy: -443.555189 where: bonds (distance) C4'-P energy: -93.448 bonds (distance) P-C4' energy: -86.459 flat angles C4'-P-C4' energy: -108.052 flat angles P-C4'-P energy: -52.080 tors. eta vs tors. theta energy: -103.516 Dist. restrs. and SS energy: 20.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -1385.713246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.713246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.424213 (E_RNA) where: Base-Base interactions energy: -971.344 where: short stacking energy: -401.304 Base-Backbone interact. energy: -0.649 local terms energy: -440.431099 where: bonds (distance) C4'-P energy: -90.104 bonds (distance) P-C4' energy: -98.648 flat angles C4'-P-C4' energy: -107.377 flat angles P-C4'-P energy: -57.881 tors. eta vs tors. theta energy: -86.422 Dist. restrs. and SS energy: 26.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1315.549616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.549616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.789938 (E_RNA) where: Base-Base interactions energy: -960.269 where: short stacking energy: -397.613 Base-Backbone interact. energy: -3.402 local terms energy: -373.118400 where: bonds (distance) C4'-P energy: -73.907 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -98.036 flat angles P-C4'-P energy: -55.021 tors. eta vs tors. theta energy: -80.717 Dist. restrs. and SS energy: 21.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2057.987890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.987890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.565697 (E_RNA) where: Base-Base interactions energy: -1480.646 where: short stacking energy: -615.964 Base-Backbone interact. energy: -4.533 local terms energy: -578.387654 where: bonds (distance) C4'-P energy: -106.233 bonds (distance) P-C4' energy: -104.235 flat angles C4'-P-C4' energy: -119.355 flat angles P-C4'-P energy: -87.799 tors. eta vs tors. theta energy: -160.766 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -1958.010786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.010786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.568448 (E_RNA) where: Base-Base interactions energy: -1413.195 where: short stacking energy: -588.749 Base-Backbone interact. energy: -2.023 local terms energy: -553.350096 where: bonds (distance) C4'-P energy: -112.434 bonds (distance) P-C4' energy: -108.564 flat angles C4'-P-C4' energy: -109.071 flat angles P-C4'-P energy: -76.380 tors. eta vs tors. theta energy: -146.901 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -1885.914272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.914272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.744307 (E_RNA) where: Base-Base interactions energy: -1364.550 where: short stacking energy: -557.554 Base-Backbone interact. energy: -1.154 local terms energy: -530.040724 where: bonds (distance) C4'-P energy: -96.009 bonds (distance) P-C4' energy: -102.573 flat angles C4'-P-C4' energy: -115.406 flat angles P-C4'-P energy: -81.022 tors. eta vs tors. theta energy: -135.030 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -1781.425803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.425803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.685807 (E_RNA) where: Base-Base interactions energy: -1283.886 where: short stacking energy: -522.320 Base-Backbone interact. energy: -4.365 local terms energy: -510.434887 where: bonds (distance) C4'-P energy: -99.032 bonds (distance) P-C4' energy: -98.250 flat angles C4'-P-C4' energy: -118.577 flat angles P-C4'-P energy: -68.667 tors. eta vs tors. theta energy: -125.908 Dist. restrs. and SS energy: 17.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -1586.820206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.820206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.268822 (E_RNA) where: Base-Base interactions energy: -1107.902 where: short stacking energy: -487.176 Base-Backbone interact. energy: -3.014 local terms energy: -491.353117 where: bonds (distance) C4'-P energy: -112.132 bonds (distance) P-C4' energy: -93.702 flat angles C4'-P-C4' energy: -103.825 flat angles P-C4'-P energy: -57.516 tors. eta vs tors. theta energy: -124.177 Dist. restrs. and SS energy: 15.449 (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: 1 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -1488.008319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.008319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.004162 (E_RNA) where: Base-Base interactions energy: -1059.851 where: short stacking energy: -435.149 Base-Backbone interact. energy: 0.975 local terms energy: -450.127837 where: bonds (distance) C4'-P energy: -93.366 bonds (distance) P-C4' energy: -92.791 flat angles C4'-P-C4' energy: -103.134 flat angles P-C4'-P energy: -56.233 tors. eta vs tors. theta energy: -104.604 Dist. restrs. and SS energy: 20.996 (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: 3 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -1376.441045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.441045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.583877 (E_RNA) where: Base-Base interactions energy: -971.297 where: short stacking energy: -395.230 Base-Backbone interact. energy: -3.529 local terms energy: -418.757863 where: bonds (distance) C4'-P energy: -80.155 bonds (distance) P-C4' energy: -100.180 flat angles C4'-P-C4' energy: -98.726 flat angles P-C4'-P energy: -57.615 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: 17.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1312.819650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.819650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.276241 (E_RNA) where: Base-Base interactions energy: -957.381 where: short stacking energy: -366.219 Base-Backbone interact. energy: -5.672 local terms energy: -369.223362 where: bonds (distance) C4'-P energy: -69.912 bonds (distance) P-C4' energy: -71.012 flat angles C4'-P-C4' energy: -87.176 flat angles P-C4'-P energy: -57.012 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 19.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2070.535305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.535305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.155665 (E_RNA) where: Base-Base interactions energy: -1471.933 where: short stacking energy: -625.934 Base-Backbone interact. energy: -5.070 local terms energy: -599.152920 where: bonds (distance) C4'-P energy: -125.696 bonds (distance) P-C4' energy: -105.493 flat angles C4'-P-C4' energy: -116.042 flat angles P-C4'-P energy: -87.034 tors. eta vs tors. theta energy: -164.887 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -1975.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.049542 (E_RNA) where: Base-Base interactions energy: -1432.337 where: short stacking energy: -592.878 Base-Backbone interact. energy: -2.470 local terms energy: -549.241923 where: bonds (distance) C4'-P energy: -112.388 bonds (distance) P-C4' energy: -93.364 flat angles C4'-P-C4' energy: -122.277 flat angles P-C4'-P energy: -77.181 tors. eta vs tors. theta energy: -144.032 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -1866.932894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.932894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.145924 (E_RNA) where: Base-Base interactions energy: -1374.157 where: short stacking energy: -573.864 Base-Backbone interact. energy: -0.718 local terms energy: -502.270861 where: bonds (distance) C4'-P energy: -92.042 bonds (distance) P-C4' energy: -99.319 flat angles C4'-P-C4' energy: -103.860 flat angles P-C4'-P energy: -73.668 tors. eta vs tors. theta energy: -133.381 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -1761.737381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.737381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.188793 (E_RNA) where: Base-Base interactions energy: -1258.046 where: short stacking energy: -525.763 Base-Backbone interact. energy: -2.727 local terms energy: -513.415865 where: bonds (distance) C4'-P energy: -110.713 bonds (distance) P-C4' energy: -102.446 flat angles C4'-P-C4' energy: -106.807 flat angles P-C4'-P energy: -63.555 tors. eta vs tors. theta energy: -129.896 Dist. restrs. and SS energy: 12.451 (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: 4 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -1639.311839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.311839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.722910 (E_RNA) where: Base-Base interactions energy: -1165.254 where: short stacking energy: -506.903 Base-Backbone interact. energy: -0.829 local terms energy: -487.640286 where: bonds (distance) C4'-P energy: -98.176 bonds (distance) P-C4' energy: -86.982 flat angles C4'-P-C4' energy: -113.582 flat angles P-C4'-P energy: -64.594 tors. eta vs tors. theta energy: -124.306 Dist. restrs. and SS energy: 14.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -1511.660129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.660129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.576156 (E_RNA) where: Base-Base interactions energy: -1076.540 where: short stacking energy: -454.285 Base-Backbone interact. energy: -3.429 local terms energy: -452.607322 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -105.763 flat angles C4'-P-C4' energy: -109.772 flat angles P-C4'-P energy: -57.377 tors. eta vs tors. theta energy: -110.843 Dist. restrs. and SS energy: 20.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -1393.942708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.942708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.839399 (E_RNA) where: Base-Base interactions energy: -986.254 where: short stacking energy: -419.897 Base-Backbone interact. energy: 1.331 local terms energy: -426.916094 where: bonds (distance) C4'-P energy: -77.318 bonds (distance) P-C4' energy: -89.835 flat angles C4'-P-C4' energy: -103.350 flat angles P-C4'-P energy: -63.878 tors. eta vs tors. theta energy: -92.536 Dist. restrs. and SS energy: 17.897 (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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1295.799997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.799997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.815328 (E_RNA) where: Base-Base interactions energy: -931.663 where: short stacking energy: -374.115 Base-Backbone interact. energy: -0.798 local terms energy: -390.354900 where: bonds (distance) C4'-P energy: -88.956 bonds (distance) P-C4' energy: -71.737 flat angles C4'-P-C4' energy: -92.152 flat angles P-C4'-P energy: -63.757 tors. eta vs tors. theta energy: -73.752 Dist. restrs. and SS energy: 27.015 (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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2097.862681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.862681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.618973 (E_RNA) where: Base-Base interactions energy: -1510.479 where: short stacking energy: -628.716 Base-Backbone interact. energy: -4.754 local terms energy: -588.385769 where: bonds (distance) C4'-P energy: -106.513 bonds (distance) P-C4' energy: -104.193 flat angles C4'-P-C4' energy: -124.517 flat angles P-C4'-P energy: -84.745 tors. eta vs tors. theta energy: -168.418 Dist. restrs. and SS energy: 5.756 (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: 5 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -2001.552799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.552799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.848343 (E_RNA) where: Base-Base interactions energy: -1444.787 where: short stacking energy: -600.708 Base-Backbone interact. energy: -4.056 local terms energy: -561.005608 where: bonds (distance) C4'-P energy: -98.980 bonds (distance) P-C4' energy: -117.121 flat angles C4'-P-C4' energy: -125.748 flat angles P-C4'-P energy: -73.524 tors. eta vs tors. theta energy: -145.633 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -1896.735585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.735585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.391360 (E_RNA) where: Base-Base interactions energy: -1389.269 where: short stacking energy: -562.306 Base-Backbone interact. energy: -2.953 local terms energy: -514.169989 where: bonds (distance) C4'-P energy: -94.917 bonds (distance) P-C4' energy: -104.247 flat angles C4'-P-C4' energy: -106.795 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -134.829 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -1763.290890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.290890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.416154 (E_RNA) where: Base-Base interactions energy: -1250.936 where: short stacking energy: -524.014 Base-Backbone interact. energy: 1.117 local terms energy: -530.596570 where: bonds (distance) C4'-P energy: -103.842 bonds (distance) P-C4' energy: -99.714 flat angles C4'-P-C4' energy: -116.687 flat angles P-C4'-P energy: -74.869 tors. eta vs tors. theta energy: -135.485 Dist. restrs. and SS energy: 17.125 (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: 4 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -1619.362004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.362004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.161135 (E_RNA) where: Base-Base interactions energy: -1134.525 where: short stacking energy: -477.019 Base-Backbone interact. energy: -0.572 local terms energy: -497.064185 where: bonds (distance) C4'-P energy: -102.929 bonds (distance) P-C4' energy: -109.915 flat angles C4'-P-C4' energy: -110.573 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -111.721 Dist. restrs. and SS energy: 12.799 (S_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: 383 Temperature: 1.221429 Total energy: -1515.727841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.727841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.979209 (E_RNA) where: Base-Base interactions energy: -1094.336 where: short stacking energy: -432.602 Base-Backbone interact. energy: -0.471 local terms energy: -442.172281 where: bonds (distance) C4'-P energy: -78.721 bonds (distance) P-C4' energy: -95.816 flat angles C4'-P-C4' energy: -107.350 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -112.069 Dist. restrs. and SS energy: 21.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -1363.407976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.407976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.848673 (E_RNA) where: Base-Base interactions energy: -993.716 where: short stacking energy: -416.928 Base-Backbone interact. energy: 0.575 local terms energy: -388.707297 where: bonds (distance) C4'-P energy: -83.387 bonds (distance) P-C4' energy: -98.188 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -49.426 tors. eta vs tors. theta energy: -86.417 Dist. restrs. and SS energy: 18.441 (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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1277.200635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.200635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.857108 (E_RNA) where: Base-Base interactions energy: -956.156 where: short stacking energy: -399.415 Base-Backbone interact. energy: 0.026 local terms energy: -349.726301 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -95.287 flat angles C4'-P-C4' energy: -94.191 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: 28.656 (S_DIST_RNA) chem. 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: -2068.064281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.064281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.482818 (E_RNA) where: Base-Base interactions energy: -1475.919 where: short stacking energy: -618.960 Base-Backbone interact. energy: -2.197 local terms energy: -594.367169 where: bonds (distance) C4'-P energy: -104.569 bonds (distance) P-C4' energy: -114.317 flat angles C4'-P-C4' energy: -126.286 flat angles P-C4'-P energy: -85.923 tors. eta vs tors. theta energy: -163.272 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -2002.469185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.469185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.442233 (E_RNA) where: Base-Base interactions energy: -1439.456 where: short stacking energy: -599.011 Base-Backbone interact. energy: 0.659 local terms energy: -572.645784 where: bonds (distance) C4'-P energy: -105.926 bonds (distance) P-C4' energy: -111.768 flat angles C4'-P-C4' energy: -124.906 flat angles P-C4'-P energy: -77.729 tors. eta vs tors. theta energy: -152.318 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -1878.652059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.652059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.127946 (E_RNA) where: Base-Base interactions energy: -1378.113 where: short stacking energy: -561.499 Base-Backbone interact. energy: -2.243 local terms energy: -508.772018 where: bonds (distance) C4'-P energy: -90.987 bonds (distance) P-C4' energy: -114.288 flat angles C4'-P-C4' energy: -106.343 flat angles P-C4'-P energy: -64.669 tors. eta vs tors. theta energy: -132.485 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -1760.760703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.760703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.320565 (E_RNA) where: Base-Base interactions energy: -1255.511 where: short stacking energy: -536.886 Base-Backbone interact. energy: -1.938 local terms energy: -516.871814 where: bonds (distance) C4'-P energy: -99.479 bonds (distance) P-C4' energy: -101.338 flat angles C4'-P-C4' energy: -119.777 flat angles P-C4'-P energy: -60.056 tors. eta vs tors. theta energy: -136.221 Dist. restrs. and SS energy: 13.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -1664.310496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.310496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.493976 (E_RNA) where: Base-Base interactions energy: -1184.813 where: short stacking energy: -500.702 Base-Backbone interact. energy: 0.379 local terms energy: -494.059960 where: bonds (distance) C4'-P energy: -90.471 bonds (distance) P-C4' energy: -85.080 flat angles C4'-P-C4' energy: -112.922 flat angles P-C4'-P energy: -72.795 tors. eta vs tors. theta energy: -132.792 Dist. restrs. and SS energy: 14.183 (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: 1 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -1526.749515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.749515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.933550 (E_RNA) where: Base-Base interactions energy: -1087.464 where: short stacking energy: -431.722 Base-Backbone interact. energy: 0.248 local terms energy: -460.717698 where: bonds (distance) C4'-P energy: -92.532 bonds (distance) P-C4' energy: -109.098 flat angles C4'-P-C4' energy: -88.545 flat angles P-C4'-P energy: -58.984 tors. eta vs tors. theta energy: -111.558 Dist. restrs. and SS energy: 21.184 (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: 3 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -1425.595156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.595156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.061409 (E_RNA) where: Base-Base interactions energy: -1026.695 where: short stacking energy: -416.553 Base-Backbone interact. energy: 0.135 local terms energy: -421.501856 where: bonds (distance) C4'-P energy: -79.007 bonds (distance) P-C4' energy: -95.270 flat angles C4'-P-C4' energy: -105.799 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: 22.466 (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: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1294.660495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.660495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.457987 (E_RNA) where: Base-Base interactions energy: -943.482 where: short stacking energy: -391.965 Base-Backbone interact. energy: -1.562 local terms energy: -366.413563 where: bonds (distance) C4'-P energy: -77.289 bonds (distance) P-C4' energy: -87.246 flat angles C4'-P-C4' energy: -81.751 flat angles P-C4'-P energy: -58.576 tors. eta vs tors. theta energy: -61.551 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: 385 Temperature: 0.900000 Total energy: -2073.699275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.699275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.981590 (E_RNA) where: Base-Base interactions energy: -1478.868 where: short stacking energy: -633.913 Base-Backbone interact. energy: -2.921 local terms energy: -596.192606 where: bonds (distance) C4'-P energy: -120.921 bonds (distance) P-C4' energy: -121.405 flat angles C4'-P-C4' energy: -112.118 flat angles P-C4'-P energy: -82.652 tors. eta vs tors. theta energy: -159.097 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -1981.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.005418 (E_RNA) where: Base-Base interactions energy: -1425.524 where: short stacking energy: -610.163 Base-Backbone interact. energy: 1.467 local terms energy: -566.948876 where: bonds (distance) C4'-P energy: -98.403 bonds (distance) P-C4' energy: -103.085 flat angles C4'-P-C4' energy: -126.434 flat angles P-C4'-P energy: -83.453 tors. eta vs tors. theta energy: -155.574 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -1883.753528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.753528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.617230 (E_RNA) where: Base-Base interactions energy: -1368.527 where: short stacking energy: -563.706 Base-Backbone interact. energy: -0.199 local terms energy: -523.891343 where: bonds (distance) C4'-P energy: -102.266 bonds (distance) P-C4' energy: -115.214 flat angles C4'-P-C4' energy: -111.920 flat angles P-C4'-P energy: -66.113 tors. eta vs tors. theta energy: -128.378 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -1813.351052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.351052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.612704 (E_RNA) where: Base-Base interactions energy: -1319.210 where: short stacking energy: -560.309 Base-Backbone interact. energy: -3.554 local terms energy: -504.848070 where: bonds (distance) C4'-P energy: -87.014 bonds (distance) P-C4' energy: -94.884 flat angles C4'-P-C4' energy: -118.557 flat angles P-C4'-P energy: -66.342 tors. eta vs tors. theta energy: -138.051 Dist. restrs. and SS energy: 14.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -1633.668280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.668280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.821102 (E_RNA) where: Base-Base interactions energy: -1179.719 where: short stacking energy: -493.447 Base-Backbone interact. energy: 5.443 local terms energy: -477.545462 where: bonds (distance) C4'-P energy: -95.667 bonds (distance) P-C4' energy: -99.295 flat angles C4'-P-C4' energy: -112.055 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -117.307 Dist. restrs. and SS energy: 18.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -1547.856049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.856049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.764029 (E_RNA) where: Base-Base interactions energy: -1095.003 where: short stacking energy: -472.608 Base-Backbone interact. energy: -3.486 local terms energy: -470.274863 where: bonds (distance) C4'-P energy: -104.676 bonds (distance) P-C4' energy: -93.300 flat angles C4'-P-C4' energy: -102.393 flat angles P-C4'-P energy: -54.265 tors. eta vs tors. theta energy: -115.640 Dist. restrs. and SS energy: 20.908 (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: 3 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -1389.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.767822 (E_RNA) where: Base-Base interactions energy: -999.502 where: short stacking energy: -419.377 Base-Backbone interact. energy: 0.086 local terms energy: -410.352100 where: bonds (distance) C4'-P energy: -80.671 bonds (distance) P-C4' energy: -78.129 flat angles C4'-P-C4' energy: -109.926 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: 19.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1308.354143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.889975 (E_RNA) where: Base-Base interactions energy: -949.207 where: short stacking energy: -377.935 Base-Backbone interact. energy: -2.349 local terms energy: -371.333525 where: bonds (distance) C4'-P energy: -81.905 bonds (distance) P-C4' energy: -95.261 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -87.867 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2045.168200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.168200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.724523 (E_RNA) where: Base-Base interactions energy: -1480.880 where: short stacking energy: -617.303 Base-Backbone interact. energy: 1.577 local terms energy: -568.421576 where: bonds (distance) C4'-P energy: -107.644 bonds (distance) P-C4' energy: -116.073 flat angles C4'-P-C4' energy: -115.576 flat angles P-C4'-P energy: -77.586 tors. eta vs tors. theta energy: -151.543 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -1996.720292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.720292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.662075 (E_RNA) where: Base-Base interactions energy: -1427.472 where: short stacking energy: -605.885 Base-Backbone interact. energy: -1.922 local terms energy: -577.268076 where: bonds (distance) C4'-P energy: -114.759 bonds (distance) P-C4' energy: -118.168 flat angles C4'-P-C4' energy: -115.922 flat angles P-C4'-P energy: -77.432 tors. eta vs tors. theta energy: -150.987 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -1904.993673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.993673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.669036 (E_RNA) where: Base-Base interactions energy: -1396.822 where: short stacking energy: -548.134 Base-Backbone interact. energy: -2.625 local terms energy: -516.222752 where: bonds (distance) C4'-P energy: -81.857 bonds (distance) P-C4' energy: -118.882 flat angles C4'-P-C4' energy: -110.438 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -135.571 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -1815.664377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.664377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.766128 (E_RNA) where: Base-Base interactions energy: -1304.438 where: short stacking energy: -542.262 Base-Backbone interact. energy: -2.220 local terms energy: -520.107323 where: bonds (distance) C4'-P energy: -100.098 bonds (distance) P-C4' energy: -97.511 flat angles C4'-P-C4' energy: -109.268 flat angles P-C4'-P energy: -72.123 tors. eta vs tors. theta energy: -141.107 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -1647.018625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.018625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.895084 (E_RNA) where: Base-Base interactions energy: -1168.083 where: short stacking energy: -475.951 Base-Backbone interact. energy: -0.408 local terms energy: -491.403356 where: bonds (distance) C4'-P energy: -105.185 bonds (distance) P-C4' energy: -90.609 flat angles C4'-P-C4' energy: -105.153 flat angles P-C4'-P energy: -75.386 tors. eta vs tors. theta energy: -115.071 Dist. restrs. and SS energy: 12.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -1569.771479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.771479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.698759 (E_RNA) where: Base-Base interactions energy: -1114.641 where: short stacking energy: -491.851 Base-Backbone interact. energy: -1.602 local terms energy: -475.455573 where: bonds (distance) C4'-P energy: -79.141 bonds (distance) P-C4' energy: -100.494 flat angles C4'-P-C4' energy: -96.818 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -131.387 Dist. restrs. and SS energy: 21.927 (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: 3 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -1421.042153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.042153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.993791 (E_RNA) where: Base-Base interactions energy: -1016.233 where: short stacking energy: -419.614 Base-Backbone interact. energy: 0.331 local terms energy: -419.091763 where: bonds (distance) C4'-P energy: -82.092 bonds (distance) P-C4' energy: -99.695 flat angles C4'-P-C4' energy: -92.737 flat angles P-C4'-P energy: -56.209 tors. eta vs tors. theta energy: -88.358 Dist. restrs. and SS energy: 13.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1248.783040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.783040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.540518 (E_RNA) where: Base-Base interactions energy: -895.123 where: short stacking energy: -364.784 Base-Backbone interact. energy: 1.829 local terms energy: -380.245858 where: bonds (distance) C4'-P energy: -78.723 bonds (distance) P-C4' energy: -91.513 flat angles C4'-P-C4' energy: -84.519 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: 24.757 (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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2058.233524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.233524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.456746 (E_RNA) where: Base-Base interactions energy: -1471.565 where: short stacking energy: -611.409 Base-Backbone interact. energy: -2.957 local terms energy: -585.934370 where: bonds (distance) C4'-P energy: -121.742 bonds (distance) P-C4' energy: -111.683 flat angles C4'-P-C4' energy: -122.545 flat angles P-C4'-P energy: -72.959 tors. eta vs tors. theta energy: -157.005 Dist. restrs. and SS energy: 2.223 (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: 5 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -1963.916964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.916964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.105039 (E_RNA) where: Base-Base interactions energy: -1424.494 where: short stacking energy: -605.049 Base-Backbone interact. energy: 2.051 local terms energy: -551.661607 where: bonds (distance) C4'-P energy: -101.020 bonds (distance) P-C4' energy: -103.252 flat angles C4'-P-C4' energy: -116.555 flat angles P-C4'-P energy: -76.109 tors. eta vs tors. theta energy: -154.727 Dist. restrs. and SS energy: 10.188 (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: 7 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -1912.411072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.411072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.738452 (E_RNA) where: Base-Base interactions energy: -1374.031 where: short stacking energy: -535.974 Base-Backbone interact. energy: -2.778 local terms energy: -543.929658 where: bonds (distance) C4'-P energy: -106.553 bonds (distance) P-C4' energy: -97.883 flat angles C4'-P-C4' energy: -127.001 flat angles P-C4'-P energy: -79.047 tors. eta vs tors. theta energy: -133.445 Dist. restrs. and SS energy: 8.327 (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: 8 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -1789.782236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.782236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.984745 (E_RNA) where: Base-Base interactions energy: -1278.212 where: short stacking energy: -538.286 Base-Backbone interact. energy: -2.608 local terms energy: -521.164675 where: bonds (distance) C4'-P energy: -98.376 bonds (distance) P-C4' energy: -93.011 flat angles C4'-P-C4' energy: -113.164 flat angles P-C4'-P energy: -78.522 tors. eta vs tors. theta energy: -138.093 Dist. restrs. and SS energy: 12.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -1632.791382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.791382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.500391 (E_RNA) where: Base-Base interactions energy: -1187.714 where: short stacking energy: -520.425 Base-Backbone interact. energy: 5.579 local terms energy: -465.365500 where: bonds (distance) C4'-P energy: -89.988 bonds (distance) P-C4' energy: -99.044 flat angles C4'-P-C4' energy: -95.567 flat angles P-C4'-P energy: -67.033 tors. eta vs tors. theta energy: -113.734 Dist. restrs. and SS energy: 14.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -1531.509885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.509885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.052896 (E_RNA) where: Base-Base interactions energy: -1115.094 where: short stacking energy: -473.242 Base-Backbone interact. energy: -3.473 local terms energy: -434.485692 where: bonds (distance) C4'-P energy: -91.605 bonds (distance) P-C4' energy: -85.006 flat angles C4'-P-C4' energy: -96.594 flat angles P-C4'-P energy: -50.019 tors. eta vs tors. theta energy: -111.261 Dist. restrs. and SS energy: 21.543 (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: 3 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -1375.037868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.037868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.081248 (E_RNA) where: Base-Base interactions energy: -982.214 where: short stacking energy: -414.293 Base-Backbone interact. energy: 5.188 local terms energy: -416.055464 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -89.526 flat angles C4'-P-C4' energy: -99.143 flat angles P-C4'-P energy: -69.514 tors. eta vs tors. theta energy: -87.053 Dist. restrs. and SS energy: 18.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1302.363132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.363132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.899788 (E_RNA) where: Base-Base interactions energy: -978.368 where: short stacking energy: -409.571 Base-Backbone interact. energy: 3.661 local terms energy: -347.192551 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -73.026 flat angles C4'-P-C4' energy: -82.237 flat angles P-C4'-P energy: -43.357 tors. eta vs tors. theta energy: -66.333 Dist. restrs. and SS energy: 19.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2084.792993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.792993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.825180 (E_RNA) where: Base-Base interactions energy: -1500.081 where: short stacking energy: -626.050 Base-Backbone interact. energy: -2.811 local terms energy: -584.933729 where: bonds (distance) C4'-P energy: -102.973 bonds (distance) P-C4' energy: -110.593 flat angles C4'-P-C4' energy: -115.235 flat angles P-C4'-P energy: -86.661 tors. eta vs tors. theta energy: -169.472 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -1977.367179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.367179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.198234 (E_RNA) where: Base-Base interactions energy: -1417.636 where: short stacking energy: -571.091 Base-Backbone interact. energy: -4.208 local terms energy: -565.353482 where: bonds (distance) C4'-P energy: -107.192 bonds (distance) P-C4' energy: -109.132 flat angles C4'-P-C4' energy: -115.842 flat angles P-C4'-P energy: -83.021 tors. eta vs tors. theta energy: -150.166 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -1889.585204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.585204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.838348 (E_RNA) where: Base-Base interactions energy: -1373.290 where: short stacking energy: -546.002 Base-Backbone interact. energy: 3.561 local terms energy: -532.108959 where: bonds (distance) C4'-P energy: -107.963 bonds (distance) P-C4' energy: -116.245 flat angles C4'-P-C4' energy: -111.523 flat angles P-C4'-P energy: -63.300 tors. eta vs tors. theta energy: -133.078 Dist. restrs. and SS energy: 12.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -1813.134421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.134421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.041223 (E_RNA) where: Base-Base interactions energy: -1301.643 where: short stacking energy: -544.866 Base-Backbone interact. energy: -3.104 local terms energy: -518.294138 where: bonds (distance) C4'-P energy: -98.885 bonds (distance) P-C4' energy: -100.138 flat angles C4'-P-C4' energy: -105.385 flat angles P-C4'-P energy: -80.093 tors. eta vs tors. theta energy: -133.793 Dist. restrs. and SS energy: 9.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -1664.975887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.975887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.920854 (E_RNA) where: Base-Base interactions energy: -1181.099 where: short stacking energy: -526.005 Base-Backbone interact. energy: -1.668 local terms energy: -498.153460 where: bonds (distance) C4'-P energy: -81.319 bonds (distance) P-C4' energy: -106.034 flat angles C4'-P-C4' energy: -118.202 flat angles P-C4'-P energy: -71.979 tors. eta vs tors. theta energy: -120.619 Dist. restrs. and SS energy: 15.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -1556.759012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.759012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.800802 (E_RNA) where: Base-Base interactions energy: -1134.834 where: short stacking energy: -451.488 Base-Backbone interact. energy: 0.306 local terms energy: -446.272819 where: bonds (distance) C4'-P energy: -77.033 bonds (distance) P-C4' energy: -93.353 flat angles C4'-P-C4' energy: -101.208 flat angles P-C4'-P energy: -63.761 tors. eta vs tors. theta energy: -110.917 Dist. restrs. and SS energy: 24.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -1411.606739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.606739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.596169 (E_RNA) where: Base-Base interactions energy: -1009.688 where: short stacking energy: -413.388 Base-Backbone interact. energy: 3.640 local terms energy: -420.548835 where: bonds (distance) C4'-P energy: -79.796 bonds (distance) P-C4' energy: -80.980 flat angles C4'-P-C4' energy: -95.304 flat angles P-C4'-P energy: -70.023 tors. eta vs tors. theta energy: -94.447 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1290.863258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.430621 (E_RNA) where: Base-Base interactions energy: -939.729 where: short stacking energy: -364.334 Base-Backbone interact. energy: -2.347 local terms energy: -360.355375 where: bonds (distance) C4'-P energy: -94.532 bonds (distance) P-C4' energy: -65.998 flat angles C4'-P-C4' energy: -69.565 flat angles P-C4'-P energy: -65.152 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2092.245660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.245660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.646862 (E_RNA) where: Base-Base interactions energy: -1489.716 where: short stacking energy: -625.660 Base-Backbone interact. energy: -2.789 local terms energy: -603.142086 where: bonds (distance) C4'-P energy: -104.804 bonds (distance) P-C4' energy: -114.113 flat angles C4'-P-C4' energy: -125.314 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -166.786 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -1968.542859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.542859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.619226 (E_RNA) where: Base-Base interactions energy: -1434.260 where: short stacking energy: -594.005 Base-Backbone interact. energy: -3.571 local terms energy: -539.788119 where: bonds (distance) C4'-P energy: -90.147 bonds (distance) P-C4' energy: -108.903 flat angles C4'-P-C4' energy: -104.097 flat angles P-C4'-P energy: -83.896 tors. eta vs tors. theta energy: -152.745 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -1885.606905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.606905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.878850 (E_RNA) where: Base-Base interactions energy: -1376.170 where: short stacking energy: -552.350 Base-Backbone interact. energy: -4.068 local terms energy: -518.640034 where: bonds (distance) C4'-P energy: -92.679 bonds (distance) P-C4' energy: -103.162 flat angles C4'-P-C4' energy: -109.368 flat angles P-C4'-P energy: -71.170 tors. eta vs tors. theta energy: -142.260 Dist. restrs. and SS energy: 13.272 (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: 8 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -1824.558335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.558335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.283386 (E_RNA) where: Base-Base interactions energy: -1315.010 where: short stacking energy: -549.366 Base-Backbone interact. energy: -2.535 local terms energy: -519.737617 where: bonds (distance) C4'-P energy: -91.529 bonds (distance) P-C4' energy: -101.835 flat angles C4'-P-C4' energy: -109.827 flat angles P-C4'-P energy: -74.999 tors. eta vs tors. theta energy: -141.548 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -1680.939535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.939535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.634058 (E_RNA) where: Base-Base interactions energy: -1209.560 where: short stacking energy: -509.217 Base-Backbone interact. energy: -2.517 local terms energy: -484.557267 where: bonds (distance) C4'-P energy: -99.665 bonds (distance) P-C4' energy: -90.877 flat angles C4'-P-C4' energy: -103.802 flat angles P-C4'-P energy: -73.710 tors. eta vs tors. theta energy: -116.504 Dist. restrs. and SS energy: 15.695 (S_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: 389 Temperature: 1.221429 Total energy: -1585.121416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.121416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.042084 (E_RNA) where: Base-Base interactions energy: -1157.949 where: short stacking energy: -466.571 Base-Backbone interact. energy: -1.649 local terms energy: -451.444005 where: bonds (distance) C4'-P energy: -75.142 bonds (distance) P-C4' energy: -91.738 flat angles C4'-P-C4' energy: -103.690 flat angles P-C4'-P energy: -71.789 tors. eta vs tors. theta energy: -109.085 Dist. restrs. and SS energy: 25.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -1403.901553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.901553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.754417 (E_RNA) where: Base-Base interactions energy: -968.158 where: short stacking energy: -412.068 Base-Backbone interact. energy: 0.255 local terms energy: -450.850786 where: bonds (distance) C4'-P energy: -97.812 bonds (distance) P-C4' energy: -92.437 flat angles C4'-P-C4' energy: -99.869 flat angles P-C4'-P energy: -78.709 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: 14.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1291.635139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.087898 (E_RNA) where: Base-Base interactions energy: -946.863 where: short stacking energy: -373.977 Base-Backbone interact. energy: 1.307 local terms energy: -366.532209 where: bonds (distance) C4'-P energy: -75.654 bonds (distance) P-C4' energy: -86.972 flat angles C4'-P-C4' energy: -89.666 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -68.186 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2072.700434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.700434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.198876 (E_RNA) where: Base-Base interactions energy: -1480.416 where: short stacking energy: -619.413 Base-Backbone interact. energy: -5.725 local terms energy: -590.058031 where: bonds (distance) C4'-P energy: -113.393 bonds (distance) P-C4' energy: -104.760 flat angles C4'-P-C4' energy: -127.168 flat angles P-C4'-P energy: -80.006 tors. eta vs tors. theta energy: -164.731 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -1990.918398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.918398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.722234 (E_RNA) where: Base-Base interactions energy: -1423.988 where: short stacking energy: -574.025 Base-Backbone interact. energy: -0.001 local terms energy: -575.733947 where: bonds (distance) C4'-P energy: -106.288 bonds (distance) P-C4' energy: -110.982 flat angles C4'-P-C4' energy: -119.802 flat angles P-C4'-P energy: -86.690 tors. eta vs tors. theta energy: -151.972 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -1865.882664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.882664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.669810 (E_RNA) where: Base-Base interactions energy: -1346.815 where: short stacking energy: -555.603 Base-Backbone interact. energy: 0.257 local terms energy: -529.112000 where: bonds (distance) C4'-P energy: -104.584 bonds (distance) P-C4' energy: -113.447 flat angles C4'-P-C4' energy: -99.592 flat angles P-C4'-P energy: -72.583 tors. eta vs tors. theta energy: -138.906 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -1848.169562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.169562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.621765 (E_RNA) where: Base-Base interactions energy: -1334.481 where: short stacking energy: -526.481 Base-Backbone interact. energy: 0.075 local terms energy: -526.215238 where: bonds (distance) C4'-P energy: -86.468 bonds (distance) P-C4' energy: -121.297 flat angles C4'-P-C4' energy: -92.942 flat angles P-C4'-P energy: -84.200 tors. eta vs tors. theta energy: -141.308 Dist. restrs. and SS energy: 12.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -1675.168629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.168629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.434956 (E_RNA) where: Base-Base interactions energy: -1221.865 where: short stacking energy: -515.379 Base-Backbone interact. energy: 6.171 local terms energy: -474.741016 where: bonds (distance) C4'-P energy: -84.259 bonds (distance) P-C4' energy: -102.809 flat angles C4'-P-C4' energy: -99.727 flat angles P-C4'-P energy: -67.809 tors. eta vs tors. theta energy: -120.137 Dist. restrs. and SS energy: 15.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -1531.675975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.675975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.532957 (E_RNA) where: Base-Base interactions energy: -1098.681 where: short stacking energy: -451.413 Base-Backbone interact. energy: -0.551 local terms energy: -457.301021 where: bonds (distance) C4'-P energy: -89.237 bonds (distance) P-C4' energy: -88.149 flat angles C4'-P-C4' energy: -108.499 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -106.283 Dist. restrs. and SS energy: 24.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -1415.530040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.530040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.842028 (E_RNA) where: Base-Base interactions energy: -1004.900 where: short stacking energy: -439.951 Base-Backbone interact. energy: -1.420 local terms energy: -428.521815 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -103.543 flat angles C4'-P-C4' energy: -88.254 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -91.850 Dist. restrs. and SS energy: 19.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1340.306335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.306335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.045830 (E_RNA) where: Base-Base interactions energy: -958.855 where: short stacking energy: -400.131 Base-Backbone interact. energy: -1.829 local terms energy: -400.361524 where: bonds (distance) C4'-P energy: -92.312 bonds (distance) P-C4' energy: -74.084 flat angles C4'-P-C4' energy: -99.957 flat angles P-C4'-P energy: -52.277 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: 20.739 (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: 391 Temperature: 0.900000 Total energy: -2057.793623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.793623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.553963 (E_RNA) where: Base-Base interactions energy: -1491.932 where: short stacking energy: -623.746 Base-Backbone interact. energy: -3.367 local terms energy: -565.255026 where: bonds (distance) C4'-P energy: -99.721 bonds (distance) P-C4' energy: -104.148 flat angles C4'-P-C4' energy: -120.702 flat angles P-C4'-P energy: -79.967 tors. eta vs tors. theta energy: -160.717 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -1963.381603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.381603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.060644 (E_RNA) where: Base-Base interactions energy: -1436.730 where: short stacking energy: -584.251 Base-Backbone interact. energy: -2.048 local terms energy: -535.282656 where: bonds (distance) C4'-P energy: -103.262 bonds (distance) P-C4' energy: -99.769 flat angles C4'-P-C4' energy: -109.973 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -145.068 Dist. restrs. and SS energy: 10.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -1883.456582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.456582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.269191 (E_RNA) where: Base-Base interactions energy: -1354.003 where: short stacking energy: -563.908 Base-Backbone interact. energy: -2.219 local terms energy: -542.046918 where: bonds (distance) C4'-P energy: -100.660 bonds (distance) P-C4' energy: -105.132 flat angles C4'-P-C4' energy: -116.346 flat angles P-C4'-P energy: -72.012 tors. eta vs tors. theta energy: -147.898 Dist. restrs. and SS energy: 14.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -1836.394238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.394238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.341167 (E_RNA) where: Base-Base interactions energy: -1310.603 where: short stacking energy: -535.540 Base-Backbone interact. energy: -2.788 local terms energy: -532.950768 where: bonds (distance) C4'-P energy: -99.149 bonds (distance) P-C4' energy: -106.128 flat angles C4'-P-C4' energy: -114.478 flat angles P-C4'-P energy: -79.052 tors. eta vs tors. theta energy: -134.144 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -1638.885334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.885334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.201768 (E_RNA) where: Base-Base interactions energy: -1196.278 where: short stacking energy: -523.794 Base-Backbone interact. energy: 13.760 local terms energy: -467.683590 where: bonds (distance) C4'-P energy: -87.174 bonds (distance) P-C4' energy: -92.445 flat angles C4'-P-C4' energy: -105.758 flat angles P-C4'-P energy: -62.833 tors. eta vs tors. theta energy: -119.475 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -1571.551887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.551887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.851765 (E_RNA) where: Base-Base interactions energy: -1131.121 where: short stacking energy: -458.580 Base-Backbone interact. energy: -0.538 local terms energy: -460.192942 where: bonds (distance) C4'-P energy: -100.636 bonds (distance) P-C4' energy: -85.362 flat angles C4'-P-C4' energy: -108.424 flat angles P-C4'-P energy: -62.760 tors. eta vs tors. theta energy: -103.012 Dist. restrs. and SS energy: 20.300 (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: 3 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -1373.427254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.427254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.135716 (E_RNA) where: Base-Base interactions energy: -957.222 where: short stacking energy: -404.871 Base-Backbone interact. energy: 0.244 local terms energy: -440.157865 where: bonds (distance) C4'-P energy: -85.416 bonds (distance) P-C4' energy: -107.159 flat angles C4'-P-C4' energy: -90.495 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -89.110 Dist. restrs. and SS energy: 23.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1299.888746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.888746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.880402 (E_RNA) where: Base-Base interactions energy: -896.578 where: short stacking energy: -383.512 Base-Backbone interact. energy: 1.640 local terms energy: -425.942112 where: bonds (distance) C4'-P energy: -91.975 bonds (distance) P-C4' energy: -102.875 flat angles C4'-P-C4' energy: -106.093 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 20.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2046.118183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.118183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.215123 (E_RNA) where: Base-Base interactions energy: -1469.710 where: short stacking energy: -625.634 Base-Backbone interact. energy: 0.170 local terms energy: -583.675665 where: bonds (distance) C4'-P energy: -117.367 bonds (distance) P-C4' energy: -111.312 flat angles C4'-P-C4' energy: -128.075 flat angles P-C4'-P energy: -71.596 tors. eta vs tors. theta energy: -155.327 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -1958.393900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.393900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.679985 (E_RNA) where: Base-Base interactions energy: -1420.341 where: short stacking energy: -603.188 Base-Backbone interact. energy: -3.128 local terms energy: -545.210328 where: bonds (distance) C4'-P energy: -95.199 bonds (distance) P-C4' energy: -111.950 flat angles C4'-P-C4' energy: -120.960 flat angles P-C4'-P energy: -72.805 tors. eta vs tors. theta energy: -144.296 Dist. restrs. and SS energy: 10.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -1850.409258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.409258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.093652 (E_RNA) where: Base-Base interactions energy: -1352.116 where: short stacking energy: -561.791 Base-Backbone interact. energy: -4.333 local terms energy: -503.644448 where: bonds (distance) C4'-P energy: -88.342 bonds (distance) P-C4' energy: -95.621 flat angles C4'-P-C4' energy: -109.886 flat angles P-C4'-P energy: -60.777 tors. eta vs tors. theta energy: -149.019 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -1837.367704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.367704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.513969 (E_RNA) where: Base-Base interactions energy: -1338.923 where: short stacking energy: -539.873 Base-Backbone interact. energy: -0.970 local terms energy: -510.620976 where: bonds (distance) C4'-P energy: -92.534 bonds (distance) P-C4' energy: -96.592 flat angles C4'-P-C4' energy: -113.113 flat angles P-C4'-P energy: -73.345 tors. eta vs tors. theta energy: -135.037 Dist. restrs. and SS energy: 13.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -1653.838886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.838886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.910140 (E_RNA) where: Base-Base interactions energy: -1190.020 where: short stacking energy: -498.602 Base-Backbone interact. energy: 5.004 local terms energy: -480.894344 where: bonds (distance) C4'-P energy: -105.209 bonds (distance) P-C4' energy: -94.385 flat angles C4'-P-C4' energy: -108.036 flat angles P-C4'-P energy: -59.846 tors. eta vs tors. theta energy: -113.418 Dist. restrs. and SS energy: 12.071 (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: 392 Temperature: 1.221429 Total energy: -1575.311753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.311753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.570681 (E_RNA) where: Base-Base interactions energy: -1136.845 where: short stacking energy: -454.241 Base-Backbone interact. energy: 0.373 local terms energy: -462.098021 where: bonds (distance) C4'-P energy: -96.343 bonds (distance) P-C4' energy: -99.725 flat angles C4'-P-C4' energy: -100.862 flat angles P-C4'-P energy: -65.116 tors. eta vs tors. theta energy: -100.052 Dist. restrs. and SS energy: 23.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -1383.131429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.131429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.019450 (E_RNA) where: Base-Base interactions energy: -974.499 where: short stacking energy: -403.116 Base-Backbone interact. energy: -2.454 local terms energy: -422.066821 where: bonds (distance) C4'-P energy: -74.769 bonds (distance) P-C4' energy: -97.429 flat angles C4'-P-C4' energy: -91.128 flat angles P-C4'-P energy: -79.265 tors. eta vs tors. theta energy: -79.476 Dist. restrs. and SS energy: 15.888 (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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1302.130071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.130071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.194466 (E_RNA) where: Base-Base interactions energy: -936.969 where: short stacking energy: -375.382 Base-Backbone interact. energy: -1.997 local terms energy: -381.228918 where: bonds (distance) C4'-P energy: -84.035 bonds (distance) P-C4' energy: -79.834 flat angles C4'-P-C4' energy: -88.477 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -70.518 Dist. restrs. and SS energy: 18.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2053.142214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.142214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.035510 (E_RNA) where: Base-Base interactions energy: -1481.686 where: short stacking energy: -611.654 Base-Backbone interact. energy: -3.689 local terms energy: -571.660639 where: bonds (distance) C4'-P energy: -103.942 bonds (distance) P-C4' energy: -113.595 flat angles C4'-P-C4' energy: -112.407 flat angles P-C4'-P energy: -84.033 tors. eta vs tors. theta energy: -157.683 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: 5 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -1960.754709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.754709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.705809 (E_RNA) where: Base-Base interactions energy: -1407.232 where: short stacking energy: -574.391 Base-Backbone interact. energy: -4.882 local terms energy: -558.592458 where: bonds (distance) C4'-P energy: -104.020 bonds (distance) P-C4' energy: -117.023 flat angles C4'-P-C4' energy: -107.438 flat angles P-C4'-P energy: -81.862 tors. eta vs tors. theta energy: -148.249 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -1881.926145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.926145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.841951 (E_RNA) where: Base-Base interactions energy: -1340.508 where: short stacking energy: -556.501 Base-Backbone interact. energy: -3.875 local terms energy: -549.458722 where: bonds (distance) C4'-P energy: -109.036 bonds (distance) P-C4' energy: -104.821 flat angles C4'-P-C4' energy: -116.620 flat angles P-C4'-P energy: -76.186 tors. eta vs tors. theta energy: -142.796 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -1801.665444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.665444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.833146 (E_RNA) where: Base-Base interactions energy: -1313.209 where: short stacking energy: -528.180 Base-Backbone interact. energy: -2.633 local terms energy: -496.991374 where: bonds (distance) C4'-P energy: -94.665 bonds (distance) P-C4' energy: -103.671 flat angles C4'-P-C4' energy: -105.932 flat angles P-C4'-P energy: -59.357 tors. eta vs tors. theta energy: -133.367 Dist. restrs. and SS energy: 11.168 (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: 4 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -1666.289215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.940236 (E_RNA) where: Base-Base interactions energy: -1196.190 where: short stacking energy: -496.347 Base-Backbone interact. energy: 3.712 local terms energy: -491.461812 where: bonds (distance) C4'-P energy: -86.281 bonds (distance) P-C4' energy: -96.221 flat angles C4'-P-C4' energy: -117.367 flat angles P-C4'-P energy: -75.998 tors. eta vs tors. theta energy: -115.595 Dist. restrs. and SS energy: 17.651 (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: 1 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -1605.111556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.111556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.270750 (E_RNA) where: Base-Base interactions energy: -1163.485 where: short stacking energy: -488.738 Base-Backbone interact. energy: -4.281 local terms energy: -462.504340 where: bonds (distance) C4'-P energy: -89.093 bonds (distance) P-C4' energy: -85.071 flat angles C4'-P-C4' energy: -111.280 flat angles P-C4'-P energy: -65.470 tors. eta vs tors. theta energy: -111.590 Dist. restrs. and SS energy: 25.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -1417.783280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.783280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.910584 (E_RNA) where: Base-Base interactions energy: -1012.938 where: short stacking energy: -436.983 Base-Backbone interact. energy: -1.602 local terms energy: -417.371153 where: bonds (distance) C4'-P energy: -76.869 bonds (distance) P-C4' energy: -86.126 flat angles C4'-P-C4' energy: -106.051 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -99.158 Dist. restrs. and SS energy: 14.127 (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: 393 Temperature: 1.350000 Total energy: -1331.881738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.881738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.064529 (E_RNA) where: Base-Base interactions energy: -964.399 where: short stacking energy: -400.152 Base-Backbone interact. energy: -0.485 local terms energy: -381.180289 where: bonds (distance) C4'-P energy: -76.443 bonds (distance) P-C4' energy: -93.948 flat angles C4'-P-C4' energy: -92.093 flat angles P-C4'-P energy: -46.323 tors. eta vs tors. theta energy: -72.375 Dist. restrs. and SS energy: 14.183 (S_DIST_RNA) chem. 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: -2066.678964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.678964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.840306 (E_RNA) where: Base-Base interactions energy: -1476.475 where: short stacking energy: -628.600 Base-Backbone interact. energy: -1.763 local terms energy: -592.601659 where: bonds (distance) C4'-P energy: -110.091 bonds (distance) P-C4' energy: -108.091 flat angles C4'-P-C4' energy: -127.936 flat angles P-C4'-P energy: -83.805 tors. eta vs tors. theta energy: -162.677 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: 394 Temperature: 0.964286 Total energy: -1923.971197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.971197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.588796 (E_RNA) where: Base-Base interactions energy: -1390.084 where: short stacking energy: -573.749 Base-Backbone interact. energy: -5.338 local terms energy: -540.167172 where: bonds (distance) C4'-P energy: -100.804 bonds (distance) P-C4' energy: -109.700 flat angles C4'-P-C4' energy: -117.281 flat angles P-C4'-P energy: -64.519 tors. eta vs tors. theta energy: -147.864 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -1885.370560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.370560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.429055 (E_RNA) where: Base-Base interactions energy: -1325.866 where: short stacking energy: -539.302 Base-Backbone interact. energy: -3.591 local terms energy: -564.971605 where: bonds (distance) C4'-P energy: -116.151 bonds (distance) P-C4' energy: -109.022 flat angles C4'-P-C4' energy: -127.803 flat angles P-C4'-P energy: -82.035 tors. eta vs tors. theta energy: -129.962 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -1801.052087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.052087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.134704 (E_RNA) where: Base-Base interactions energy: -1300.788 where: short stacking energy: -523.188 Base-Backbone interact. energy: -2.905 local terms energy: -506.441836 where: bonds (distance) C4'-P energy: -100.967 bonds (distance) P-C4' energy: -96.752 flat angles C4'-P-C4' energy: -110.884 flat angles P-C4'-P energy: -74.682 tors. eta vs tors. theta energy: -123.157 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -1626.179240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.179240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.520306 (E_RNA) where: Base-Base interactions energy: -1174.431 where: short stacking energy: -499.086 Base-Backbone interact. energy: 3.833 local terms energy: -472.922425 where: bonds (distance) C4'-P energy: -90.505 bonds (distance) P-C4' energy: -94.327 flat angles C4'-P-C4' energy: -109.196 flat angles P-C4'-P energy: -65.925 tors. eta vs tors. theta energy: -112.969 Dist. restrs. and SS energy: 17.341 (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: 1 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -1610.994744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.994744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.244203 (E_RNA) where: Base-Base interactions energy: -1152.081 where: short stacking energy: -469.774 Base-Backbone interact. energy: -1.860 local terms energy: -477.303491 where: bonds (distance) C4'-P energy: -94.594 bonds (distance) P-C4' energy: -88.207 flat angles C4'-P-C4' energy: -96.539 flat angles P-C4'-P energy: -79.614 tors. eta vs tors. theta energy: -118.350 Dist. restrs. and SS energy: 20.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -1383.377453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.377453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.818113 (E_RNA) where: Base-Base interactions energy: -990.307 where: short stacking energy: -396.569 Base-Backbone interact. energy: 0.263 local terms energy: -403.773836 where: bonds (distance) C4'-P energy: -84.793 bonds (distance) P-C4' energy: -87.031 flat angles C4'-P-C4' energy: -87.436 flat angles P-C4'-P energy: -50.880 tors. eta vs tors. theta energy: -93.635 Dist. restrs. and SS energy: 10.441 (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: 394 Temperature: 1.350000 Total energy: -1313.755824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.755824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.225176 (E_RNA) where: Base-Base interactions energy: -929.705 where: short stacking energy: -391.366 Base-Backbone interact. energy: 3.467 local terms energy: -403.988032 where: bonds (distance) C4'-P energy: -77.096 bonds (distance) P-C4' energy: -89.197 flat angles C4'-P-C4' energy: -104.461 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: 16.469 (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: 395 Temperature: 0.900000 Total energy: -2080.491496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.491496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.500857 (E_RNA) where: Base-Base interactions energy: -1489.567 where: short stacking energy: -627.639 Base-Backbone interact. energy: -2.880 local terms energy: -592.054215 where: bonds (distance) C4'-P energy: -109.958 bonds (distance) P-C4' energy: -106.809 flat angles C4'-P-C4' energy: -114.068 flat angles P-C4'-P energy: -91.531 tors. eta vs tors. theta energy: -169.688 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -1929.404696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.404696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.222856 (E_RNA) where: Base-Base interactions energy: -1385.711 where: short stacking energy: -566.306 Base-Backbone interact. energy: -4.732 local terms energy: -551.780096 where: bonds (distance) C4'-P energy: -103.812 bonds (distance) P-C4' energy: -110.519 flat angles C4'-P-C4' energy: -127.668 flat angles P-C4'-P energy: -64.938 tors. eta vs tors. theta energy: -144.842 Dist. restrs. and SS energy: 12.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -1843.645175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.645175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.939902 (E_RNA) where: Base-Base interactions energy: -1325.799 where: short stacking energy: -552.265 Base-Backbone interact. energy: -2.531 local terms energy: -525.610271 where: bonds (distance) C4'-P energy: -95.948 bonds (distance) P-C4' energy: -108.876 flat angles C4'-P-C4' energy: -103.615 flat angles P-C4'-P energy: -71.386 tors. eta vs tors. theta energy: -145.785 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -1851.082920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.082920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.038080 (E_RNA) where: Base-Base interactions energy: -1359.592 where: short stacking energy: -525.838 Base-Backbone interact. energy: -2.856 local terms energy: -499.590424 where: bonds (distance) C4'-P energy: -91.846 bonds (distance) P-C4' energy: -111.754 flat angles C4'-P-C4' energy: -107.269 flat angles P-C4'-P energy: -59.381 tors. eta vs tors. theta energy: -129.340 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -1634.972726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.972726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.361589 (E_RNA) where: Base-Base interactions energy: -1150.340 where: short stacking energy: -481.666 Base-Backbone interact. energy: -1.878 local terms energy: -500.143269 where: bonds (distance) C4'-P energy: -104.792 bonds (distance) P-C4' energy: -102.314 flat angles C4'-P-C4' energy: -100.085 flat angles P-C4'-P energy: -76.320 tors. eta vs tors. theta energy: -116.632 Dist. restrs. and SS energy: 17.389 (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: 1 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -1586.571413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.571413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.772824 (E_RNA) where: Base-Base interactions energy: -1162.151 where: short stacking energy: -460.464 Base-Backbone interact. energy: -2.452 local terms energy: -442.169282 where: bonds (distance) C4'-P energy: -78.034 bonds (distance) P-C4' energy: -88.056 flat angles C4'-P-C4' energy: -96.879 flat angles P-C4'-P energy: -65.518 tors. eta vs tors. theta energy: -113.683 Dist. restrs. and SS energy: 20.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -1355.898905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.898905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.696548 (E_RNA) where: Base-Base interactions energy: -968.611 where: short stacking energy: -389.245 Base-Backbone interact. energy: 0.074 local terms energy: -404.158883 where: bonds (distance) C4'-P energy: -91.728 bonds (distance) P-C4' energy: -93.169 flat angles C4'-P-C4' energy: -93.405 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -82.895 Dist. restrs. and SS energy: 16.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1331.368601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.368601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.710978 (E_RNA) where: Base-Base interactions energy: -971.488 where: short stacking energy: -420.270 Base-Backbone interact. energy: 5.239 local terms energy: -376.462078 where: bonds (distance) C4'-P energy: -95.473 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -89.668 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -85.667 Dist. restrs. and SS energy: 11.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2048.305281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.305281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.896953 (E_RNA) where: Base-Base interactions energy: -1469.620 where: short stacking energy: -616.267 Base-Backbone interact. energy: -2.829 local terms energy: -580.447493 where: bonds (distance) C4'-P energy: -119.683 bonds (distance) P-C4' energy: -95.514 flat angles C4'-P-C4' energy: -118.050 flat angles P-C4'-P energy: -87.552 tors. eta vs tors. theta energy: -159.649 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -1968.709404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.709404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.046497 (E_RNA) where: Base-Base interactions energy: -1425.894 where: short stacking energy: -580.751 Base-Backbone interact. energy: -4.569 local terms energy: -547.583471 where: bonds (distance) C4'-P energy: -102.833 bonds (distance) P-C4' energy: -99.239 flat angles C4'-P-C4' energy: -118.709 flat angles P-C4'-P energy: -78.136 tors. eta vs tors. theta energy: -148.667 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -1871.262873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.262873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.279099 (E_RNA) where: Base-Base interactions energy: -1338.690 where: short stacking energy: -568.869 Base-Backbone interact. energy: 1.179 local terms energy: -544.767981 where: bonds (distance) C4'-P energy: -95.599 bonds (distance) P-C4' energy: -117.007 flat angles C4'-P-C4' energy: -104.011 flat angles P-C4'-P energy: -77.691 tors. eta vs tors. theta energy: -150.459 Dist. restrs. and SS energy: 11.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -1844.864300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.864300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.332466 (E_RNA) where: Base-Base interactions energy: -1333.142 where: short stacking energy: -538.296 Base-Backbone interact. energy: 3.216 local terms energy: -527.406419 where: bonds (distance) C4'-P energy: -119.541 bonds (distance) P-C4' energy: -88.972 flat angles C4'-P-C4' energy: -114.236 flat angles P-C4'-P energy: -75.823 tors. eta vs tors. theta energy: -128.834 Dist. restrs. and SS energy: 12.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -1647.877808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.877808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.205652 (E_RNA) where: Base-Base interactions energy: -1164.348 where: short stacking energy: -482.784 Base-Backbone interact. energy: -4.120 local terms energy: -496.737650 where: bonds (distance) C4'-P energy: -106.879 bonds (distance) P-C4' energy: -99.038 flat angles C4'-P-C4' energy: -104.192 flat angles P-C4'-P energy: -66.769 tors. eta vs tors. theta energy: -119.861 Dist. restrs. and SS energy: 17.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -1632.971394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.971394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.921032 (E_RNA) where: Base-Base interactions energy: -1172.436 where: short stacking energy: -473.984 Base-Backbone interact. energy: -2.407 local terms energy: -477.077954 where: bonds (distance) C4'-P energy: -81.467 bonds (distance) P-C4' energy: -99.304 flat angles C4'-P-C4' energy: -114.745 flat angles P-C4'-P energy: -62.683 tors. eta vs tors. theta energy: -118.879 Dist. restrs. and SS energy: 18.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -1379.411626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.411626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.253465 (E_RNA) where: Base-Base interactions energy: -979.253 where: short stacking energy: -414.700 Base-Backbone interact. energy: -4.020 local terms energy: -413.981063 where: bonds (distance) C4'-P energy: -86.030 bonds (distance) P-C4' energy: -81.857 flat angles C4'-P-C4' energy: -102.841 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: 17.842 (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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1310.587778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.587778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.492151 (E_RNA) where: Base-Base interactions energy: -936.034 where: short stacking energy: -389.272 Base-Backbone interact. energy: 5.269 local terms energy: -398.727562 where: bonds (distance) C4'-P energy: -105.261 bonds (distance) P-C4' energy: -96.051 flat angles C4'-P-C4' energy: -79.199 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: 18.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2054.563528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.563528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.898371 (E_RNA) where: Base-Base interactions energy: -1483.722 where: short stacking energy: -623.980 Base-Backbone interact. energy: -1.122 local terms energy: -575.053836 where: bonds (distance) C4'-P energy: -110.118 bonds (distance) P-C4' energy: -110.804 flat angles C4'-P-C4' energy: -114.861 flat angles P-C4'-P energy: -76.421 tors. eta vs tors. theta energy: -162.849 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: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -1979.401795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.401795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.631396 (E_RNA) where: Base-Base interactions energy: -1442.127 where: short stacking energy: -595.390 Base-Backbone interact. energy: -1.874 local terms energy: -543.630223 where: bonds (distance) C4'-P energy: -102.833 bonds (distance) P-C4' energy: -109.946 flat angles C4'-P-C4' energy: -116.957 flat angles P-C4'-P energy: -69.476 tors. eta vs tors. theta energy: -144.418 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -1916.177810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.177810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.967762 (E_RNA) where: Base-Base interactions energy: -1360.162 where: short stacking energy: -588.134 Base-Backbone interact. energy: -1.914 local terms energy: -569.891796 where: bonds (distance) C4'-P energy: -106.279 bonds (distance) P-C4' energy: -111.070 flat angles C4'-P-C4' energy: -121.265 flat angles P-C4'-P energy: -83.401 tors. eta vs tors. theta energy: -147.876 Dist. restrs. and SS energy: 15.790 (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: 7 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -1834.616707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.616707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.167319 (E_RNA) where: Base-Base interactions energy: -1345.288 where: short stacking energy: -525.706 Base-Backbone interact. energy: -0.266 local terms energy: -498.613408 where: bonds (distance) C4'-P energy: -97.713 bonds (distance) P-C4' energy: -98.203 flat angles C4'-P-C4' energy: -107.617 flat angles P-C4'-P energy: -62.761 tors. eta vs tors. theta energy: -132.320 Dist. restrs. and SS energy: 9.551 (S_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: 397 Temperature: 1.157143 Total energy: -1650.469024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.469024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.973689 (E_RNA) where: Base-Base interactions energy: -1175.778 where: short stacking energy: -507.435 Base-Backbone interact. energy: 0.435 local terms energy: -497.630869 where: bonds (distance) C4'-P energy: -74.688 bonds (distance) P-C4' energy: -105.471 flat angles C4'-P-C4' energy: -114.285 flat angles P-C4'-P energy: -76.212 tors. eta vs tors. theta energy: -126.976 Dist. restrs. and SS energy: 22.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -1581.718785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.718785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.666055 (E_RNA) where: Base-Base interactions energy: -1141.765 where: short stacking energy: -474.234 Base-Backbone interact. energy: -0.172 local terms energy: -459.728563 where: bonds (distance) C4'-P energy: -79.842 bonds (distance) P-C4' energy: -87.400 flat angles C4'-P-C4' energy: -109.045 flat angles P-C4'-P energy: -69.855 tors. eta vs tors. theta energy: -113.587 Dist. restrs. and SS energy: 19.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -1418.940774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.940774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.180098 (E_RNA) where: Base-Base interactions energy: -1042.852 where: short stacking energy: -421.426 Base-Backbone interact. energy: 1.605 local terms energy: -393.933076 where: bonds (distance) C4'-P energy: -66.665 bonds (distance) P-C4' energy: -85.150 flat angles C4'-P-C4' energy: -102.618 flat angles P-C4'-P energy: -59.421 tors. eta vs tors. theta energy: -80.079 Dist. restrs. and SS energy: 16.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1319.851247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.851247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.850227 (E_RNA) where: Base-Base interactions energy: -950.445 where: short stacking energy: -390.337 Base-Backbone interact. energy: -2.496 local terms energy: -379.909783 where: bonds (distance) C4'-P energy: -74.985 bonds (distance) P-C4' energy: -87.120 flat angles C4'-P-C4' energy: -93.991 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 12.999 (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: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2065.595341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.595341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.735034 (E_RNA) where: Base-Base interactions energy: -1512.063 where: short stacking energy: -625.365 Base-Backbone interact. energy: 0.241 local terms energy: -558.913204 where: bonds (distance) C4'-P energy: -104.475 bonds (distance) P-C4' energy: -101.449 flat angles C4'-P-C4' energy: -111.808 flat angles P-C4'-P energy: -81.269 tors. eta vs tors. theta energy: -159.914 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: 5 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -1987.012313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.012313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.728942 (E_RNA) where: Base-Base interactions energy: -1427.228 where: short stacking energy: -599.006 Base-Backbone interact. energy: 0.814 local terms energy: -569.315306 where: bonds (distance) C4'-P energy: -109.030 bonds (distance) P-C4' energy: -117.351 flat angles C4'-P-C4' energy: -129.697 flat angles P-C4'-P energy: -68.831 tors. eta vs tors. theta energy: -144.407 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -1882.416318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.416318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.735546 (E_RNA) where: Base-Base interactions energy: -1362.979 where: short stacking energy: -552.667 Base-Backbone interact. energy: 3.658 local terms energy: -532.414751 where: bonds (distance) C4'-P energy: -113.941 bonds (distance) P-C4' energy: -107.902 flat angles C4'-P-C4' energy: -105.411 flat angles P-C4'-P energy: -72.887 tors. eta vs tors. theta energy: -132.274 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -1854.629924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.629924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.483865 (E_RNA) where: Base-Base interactions energy: -1328.940 where: short stacking energy: -560.105 Base-Backbone interact. energy: -2.363 local terms energy: -541.181463 where: bonds (distance) C4'-P energy: -85.083 bonds (distance) P-C4' energy: -110.467 flat angles C4'-P-C4' energy: -123.927 flat angles P-C4'-P energy: -70.393 tors. eta vs tors. theta energy: -151.310 Dist. restrs. and SS energy: 17.854 (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: 4 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -1693.734226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.734226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.891629 (E_RNA) where: Base-Base interactions energy: -1213.351 where: short stacking energy: -518.545 Base-Backbone interact. energy: -2.370 local terms energy: -500.170663 where: bonds (distance) C4'-P energy: -86.187 bonds (distance) P-C4' energy: -94.131 flat angles C4'-P-C4' energy: -119.291 flat angles P-C4'-P energy: -70.249 tors. eta vs tors. theta energy: -130.311 Dist. restrs. and SS energy: 22.157 (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: 1 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -1596.269593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.269593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.418029 (E_RNA) where: Base-Base interactions energy: -1151.302 where: short stacking energy: -487.957 Base-Backbone interact. energy: 1.170 local terms energy: -466.286216 where: bonds (distance) C4'-P energy: -94.706 bonds (distance) P-C4' energy: -90.878 flat angles C4'-P-C4' energy: -95.492 flat angles P-C4'-P energy: -68.482 tors. eta vs tors. theta energy: -116.728 Dist. restrs. and SS energy: 20.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -1426.452710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.452710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.172573 (E_RNA) where: Base-Base interactions energy: -988.808 where: short stacking energy: -419.417 Base-Backbone interact. energy: -2.804 local terms energy: -450.560573 where: bonds (distance) C4'-P energy: -75.268 bonds (distance) P-C4' energy: -102.287 flat angles C4'-P-C4' energy: -108.291 flat angles P-C4'-P energy: -58.794 tors. eta vs tors. theta energy: -105.921 Dist. restrs. and SS energy: 15.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1363.643192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.643192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.978089 (E_RNA) where: Base-Base interactions energy: -994.633 where: short stacking energy: -383.395 Base-Backbone interact. energy: -0.940 local terms energy: -394.404821 where: bonds (distance) C4'-P energy: -99.568 bonds (distance) P-C4' energy: -91.046 flat angles C4'-P-C4' energy: -76.007 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -72.903 Dist. restrs. and SS energy: 26.335 (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: 399 Temperature: 0.900000 Total energy: -2042.557795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.557795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.157993 (E_RNA) where: Base-Base interactions energy: -1460.625 where: short stacking energy: -603.886 Base-Backbone interact. energy: -2.223 local terms energy: -585.310007 where: bonds (distance) C4'-P energy: -119.045 bonds (distance) P-C4' energy: -107.631 flat angles C4'-P-C4' energy: -125.641 flat angles P-C4'-P energy: -68.643 tors. eta vs tors. theta energy: -164.349 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -1984.020399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.020399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.740153 (E_RNA) where: Base-Base interactions energy: -1432.058 where: short stacking energy: -599.149 Base-Backbone interact. energy: 1.935 local terms energy: -563.617190 where: bonds (distance) C4'-P energy: -106.453 bonds (distance) P-C4' energy: -107.337 flat angles C4'-P-C4' energy: -118.483 flat angles P-C4'-P energy: -85.833 tors. eta vs tors. theta energy: -145.510 Dist. restrs. and SS energy: 9.720 (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: 399 Temperature: 1.028571 Total energy: -1885.962336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.962336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.727683 (E_RNA) where: Base-Base interactions energy: -1366.159 where: short stacking energy: -538.558 Base-Backbone interact. energy: -4.086 local terms energy: -527.482397 where: bonds (distance) C4'-P energy: -94.962 bonds (distance) P-C4' energy: -105.253 flat angles C4'-P-C4' energy: -116.012 flat angles P-C4'-P energy: -72.569 tors. eta vs tors. theta energy: -138.687 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: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -1728.161124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.161124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.413183 (E_RNA) where: Base-Base interactions energy: -1231.253 where: short stacking energy: -518.758 Base-Backbone interact. energy: -1.460 local terms energy: -510.700785 where: bonds (distance) C4'-P energy: -94.830 bonds (distance) P-C4' energy: -104.058 flat angles C4'-P-C4' energy: -120.815 flat angles P-C4'-P energy: -73.442 tors. eta vs tors. theta energy: -117.556 Dist. restrs. and SS energy: 15.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -1732.406166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.406166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.634224 (E_RNA) where: Base-Base interactions energy: -1246.130 where: short stacking energy: -505.075 Base-Backbone interact. energy: -0.984 local terms energy: -500.520343 where: bonds (distance) C4'-P energy: -98.318 bonds (distance) P-C4' energy: -95.808 flat angles C4'-P-C4' energy: -104.238 flat angles P-C4'-P energy: -72.417 tors. eta vs tors. theta energy: -129.738 Dist. restrs. and SS energy: 15.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -1574.045125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.045125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.105759 (E_RNA) where: Base-Base interactions energy: -1131.655 where: short stacking energy: -472.102 Base-Backbone interact. energy: -2.107 local terms energy: -463.343865 where: bonds (distance) C4'-P energy: -85.449 bonds (distance) P-C4' energy: -96.953 flat angles C4'-P-C4' energy: -105.235 flat angles P-C4'-P energy: -62.662 tors. eta vs tors. theta energy: -113.044 Dist. restrs. and SS energy: 23.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -1380.445266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.445266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.135050 (E_RNA) where: Base-Base interactions energy: -992.622 where: short stacking energy: -415.975 Base-Backbone interact. energy: 0.321 local terms energy: -407.833309 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -88.908 flat angles C4'-P-C4' energy: -100.275 flat angles P-C4'-P energy: -61.879 tors. eta vs tors. theta energy: -88.369 Dist. restrs. and SS energy: 19.690 (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: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1332.303656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.303656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.069016 (E_RNA) where: Base-Base interactions energy: -981.039 where: short stacking energy: -386.594 Base-Backbone interact. energy: -0.903 local terms energy: -367.127178 where: bonds (distance) C4'-P energy: -79.401 bonds (distance) P-C4' energy: -85.863 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 16.765 (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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2035.577620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.577620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.159678 (E_RNA) where: Base-Base interactions energy: -1456.588 where: short stacking energy: -618.453 Base-Backbone interact. energy: -2.694 local terms energy: -581.876914 where: bonds (distance) C4'-P energy: -105.676 bonds (distance) P-C4' energy: -118.707 flat angles C4'-P-C4' energy: -125.049 flat angles P-C4'-P energy: -72.977 tors. eta vs tors. theta energy: -159.468 Dist. restrs. and SS energy: 5.582 (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: 5 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -1945.102429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.102429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.583227 (E_RNA) where: Base-Base interactions energy: -1400.135 where: short stacking energy: -570.960 Base-Backbone interact. energy: -2.096 local terms energy: -550.352858 where: bonds (distance) C4'-P energy: -110.988 bonds (distance) P-C4' energy: -103.512 flat angles C4'-P-C4' energy: -116.313 flat angles P-C4'-P energy: -76.140 tors. eta vs tors. theta energy: -143.400 Dist. restrs. and SS energy: 7.481 (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: 7 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -1882.196458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.196458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.583742 (E_RNA) where: Base-Base interactions energy: -1376.616 where: short stacking energy: -544.839 Base-Backbone interact. energy: -2.566 local terms energy: -518.402257 where: bonds (distance) C4'-P energy: -105.675 bonds (distance) P-C4' energy: -98.623 flat angles C4'-P-C4' energy: -111.861 flat angles P-C4'-P energy: -71.094 tors. eta vs tors. theta energy: -131.150 Dist. restrs. and SS energy: 15.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -1687.468000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.468000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.718244 (E_RNA) where: Base-Base interactions energy: -1191.890 where: short stacking energy: -485.666 Base-Backbone interact. energy: 2.841 local terms energy: -514.669974 where: bonds (distance) C4'-P energy: -108.857 bonds (distance) P-C4' energy: -106.435 flat angles C4'-P-C4' energy: -112.461 flat angles P-C4'-P energy: -70.907 tors. eta vs tors. theta energy: -116.011 Dist. restrs. and SS energy: 16.250 (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: 1 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -1627.632520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.632520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.211667 (E_RNA) where: Base-Base interactions energy: -1183.102 where: short stacking energy: -496.662 Base-Backbone interact. energy: 0.511 local terms energy: -467.620664 where: bonds (distance) C4'-P energy: -74.190 bonds (distance) P-C4' energy: -110.472 flat angles C4'-P-C4' energy: -103.764 flat angles P-C4'-P energy: -58.987 tors. eta vs tors. theta energy: -120.207 Dist. restrs. and SS energy: 22.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -1713.900545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.900545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.498517 (E_RNA) where: Base-Base interactions energy: -1257.942 where: short stacking energy: -517.022 Base-Backbone interact. energy: -1.250 local terms energy: -467.307053 where: bonds (distance) C4'-P energy: -85.757 bonds (distance) P-C4' energy: -80.863 flat angles C4'-P-C4' energy: -106.403 flat angles P-C4'-P energy: -62.660 tors. eta vs tors. theta energy: -131.624 Dist. restrs. and SS energy: 12.598 (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: 3 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -1378.636508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.636508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.544086 (E_RNA) where: Base-Base interactions energy: -984.373 where: short stacking energy: -403.761 Base-Backbone interact. energy: -2.470 local terms energy: -412.700976 where: bonds (distance) C4'-P energy: -90.687 bonds (distance) P-C4' energy: -90.534 flat angles C4'-P-C4' energy: -96.083 flat angles P-C4'-P energy: -54.354 tors. eta vs tors. theta energy: -81.044 Dist. restrs. and SS energy: 20.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1295.478489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.478489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.606208 (E_RNA) where: Base-Base interactions energy: -913.240 where: short stacking energy: -376.704 Base-Backbone interact. energy: 0.822 local terms energy: -402.188480 where: bonds (distance) C4'-P energy: -97.137 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -87.388 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -88.492 Dist. restrs. and SS energy: 19.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2036.932413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.932413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.332089 (E_RNA) where: Base-Base interactions energy: -1460.803 where: short stacking energy: -598.164 Base-Backbone interact. energy: -0.830 local terms energy: -579.698925 where: bonds (distance) C4'-P energy: -111.821 bonds (distance) P-C4' energy: -107.663 flat angles C4'-P-C4' energy: -116.764 flat angles P-C4'-P energy: -79.273 tors. eta vs tors. theta energy: -164.178 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -1962.720201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.720201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.698362 (E_RNA) where: Base-Base interactions energy: -1417.306 where: short stacking energy: -591.041 Base-Backbone interact. energy: -4.012 local terms energy: -550.380655 where: bonds (distance) C4'-P energy: -109.691 bonds (distance) P-C4' energy: -96.786 flat angles C4'-P-C4' energy: -111.115 flat angles P-C4'-P energy: -85.905 tors. eta vs tors. theta energy: -146.883 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: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -1908.194472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.194472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.459221 (E_RNA) where: Base-Base interactions energy: -1410.100 where: short stacking energy: -564.301 Base-Backbone interact. energy: -2.541 local terms energy: -506.817902 where: bonds (distance) C4'-P energy: -104.203 bonds (distance) P-C4' energy: -104.044 flat angles C4'-P-C4' energy: -117.286 flat angles P-C4'-P energy: -53.549 tors. eta vs tors. theta energy: -127.736 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -1718.821270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.821270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.278555 (E_RNA) where: Base-Base interactions energy: -1233.056 where: short stacking energy: -508.654 Base-Backbone interact. energy: 3.137 local terms energy: -503.359352 where: bonds (distance) C4'-P energy: -80.893 bonds (distance) P-C4' energy: -106.178 flat angles C4'-P-C4' energy: -114.744 flat angles P-C4'-P energy: -77.712 tors. eta vs tors. theta energy: -123.832 Dist. restrs. and SS energy: 14.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -1579.630565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.630565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.954055 (E_RNA) where: Base-Base interactions energy: -1141.932 where: short stacking energy: -464.040 Base-Backbone interact. energy: 3.711 local terms energy: -462.733184 where: bonds (distance) C4'-P energy: -78.725 bonds (distance) P-C4' energy: -101.369 flat angles C4'-P-C4' energy: -105.761 flat angles P-C4'-P energy: -63.803 tors. eta vs tors. theta energy: -113.074 Dist. restrs. and SS energy: 21.323 (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: 8 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -1694.381834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.381834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.776417 (E_RNA) where: Base-Base interactions energy: -1226.268 where: short stacking energy: -522.836 Base-Backbone interact. energy: -3.460 local terms energy: -480.047876 where: bonds (distance) C4'-P energy: -74.507 bonds (distance) P-C4' energy: -102.986 flat angles C4'-P-C4' energy: -110.712 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -136.420 Dist. restrs. and SS energy: 15.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -1407.437816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.437816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.271913 (E_RNA) where: Base-Base interactions energy: -1018.998 where: short stacking energy: -435.518 Base-Backbone interact. energy: -2.361 local terms energy: -405.912619 where: bonds (distance) C4'-P energy: -72.149 bonds (distance) P-C4' energy: -89.791 flat angles C4'-P-C4' energy: -86.582 flat angles P-C4'-P energy: -69.087 tors. eta vs tors. theta energy: -88.304 Dist. restrs. and SS energy: 19.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1284.994416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.994416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.227901 (E_RNA) where: Base-Base interactions energy: -906.146 where: short stacking energy: -383.199 Base-Backbone interact. energy: -0.681 local terms energy: -402.400259 where: bonds (distance) C4'-P energy: -77.259 bonds (distance) P-C4' energy: -93.055 flat angles C4'-P-C4' energy: -99.000 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -91.948 Dist. restrs. and SS energy: 24.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2046.832070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.832070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.132292 (E_RNA) where: Base-Base interactions energy: -1488.224 where: short stacking energy: -612.596 Base-Backbone interact. energy: -2.729 local terms energy: -560.179754 where: bonds (distance) C4'-P energy: -105.984 bonds (distance) P-C4' energy: -99.370 flat angles C4'-P-C4' energy: -120.208 flat angles P-C4'-P energy: -77.801 tors. eta vs tors. theta energy: -156.817 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -1987.805458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.805458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.474350 (E_RNA) where: Base-Base interactions energy: -1432.224 where: short stacking energy: -602.817 Base-Backbone interact. energy: -4.547 local terms energy: -560.703310 where: bonds (distance) C4'-P energy: -114.506 bonds (distance) P-C4' energy: -98.282 flat angles C4'-P-C4' energy: -113.891 flat angles P-C4'-P energy: -81.558 tors. eta vs tors. theta energy: -152.466 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -1909.060231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.060231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.811157 (E_RNA) where: Base-Base interactions energy: -1376.794 where: short stacking energy: -532.784 Base-Backbone interact. energy: 2.493 local terms energy: -544.510648 where: bonds (distance) C4'-P energy: -105.916 bonds (distance) P-C4' energy: -113.720 flat angles C4'-P-C4' energy: -119.952 flat angles P-C4'-P energy: -73.976 tors. eta vs tors. theta energy: -130.946 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -1784.107545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.107545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.727625 (E_RNA) where: Base-Base interactions energy: -1297.431 where: short stacking energy: -533.394 Base-Backbone interact. energy: 8.903 local terms energy: -506.198866 where: bonds (distance) C4'-P energy: -89.375 bonds (distance) P-C4' energy: -111.835 flat angles C4'-P-C4' energy: -112.476 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -125.119 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -1738.110335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.110335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.098656 (E_RNA) where: Base-Base interactions energy: -1276.760 where: short stacking energy: -533.730 Base-Backbone interact. energy: -0.736 local terms energy: -474.602442 where: bonds (distance) C4'-P energy: -75.729 bonds (distance) P-C4' energy: -97.663 flat angles C4'-P-C4' energy: -106.492 flat angles P-C4'-P energy: -65.000 tors. eta vs tors. theta energy: -129.719 Dist. restrs. and SS energy: 13.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -1548.210775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.210775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.898745 (E_RNA) where: Base-Base interactions energy: -1104.207 where: short stacking energy: -454.670 Base-Backbone interact. energy: 0.429 local terms energy: -462.120282 where: bonds (distance) C4'-P energy: -74.361 bonds (distance) P-C4' energy: -108.004 flat angles C4'-P-C4' energy: -108.363 flat angles P-C4'-P energy: -61.417 tors. eta vs tors. theta energy: -109.974 Dist. restrs. and SS energy: 17.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -1404.514081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.514081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.609690 (E_RNA) where: Base-Base interactions energy: -1014.667 where: short stacking energy: -431.123 Base-Backbone interact. energy: -3.655 local terms energy: -409.287865 where: bonds (distance) C4'-P energy: -85.712 bonds (distance) P-C4' energy: -92.671 flat angles C4'-P-C4' energy: -87.844 flat angles P-C4'-P energy: -55.089 tors. eta vs tors. theta energy: -87.973 Dist. restrs. and SS energy: 23.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1296.617876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.617876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.459196 (E_RNA) where: Base-Base interactions energy: -925.694 where: short stacking energy: -387.197 Base-Backbone interact. energy: 4.316 local terms energy: -392.080775 where: bonds (distance) C4'-P energy: -86.663 bonds (distance) P-C4' energy: -74.721 flat angles C4'-P-C4' energy: -114.298 flat angles P-C4'-P energy: -53.895 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 16.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2044.578327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.578327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.924592 (E_RNA) where: Base-Base interactions energy: -1479.109 where: short stacking energy: -616.233 Base-Backbone interact. energy: -0.125 local terms energy: -569.689856 where: bonds (distance) C4'-P energy: -97.807 bonds (distance) P-C4' energy: -96.012 flat angles C4'-P-C4' energy: -120.267 flat angles P-C4'-P energy: -87.620 tors. eta vs tors. theta energy: -167.983 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -1969.644096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.644096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.659080 (E_RNA) where: Base-Base interactions energy: -1425.207 where: short stacking energy: -572.815 Base-Backbone interact. energy: -3.284 local terms energy: -548.167417 where: bonds (distance) C4'-P energy: -99.061 bonds (distance) P-C4' energy: -98.733 flat angles C4'-P-C4' energy: -113.049 flat angles P-C4'-P energy: -90.866 tors. eta vs tors. theta energy: -146.458 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -1924.352582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.352582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.993697 (E_RNA) where: Base-Base interactions energy: -1385.825 where: short stacking energy: -543.920 Base-Backbone interact. energy: -0.646 local terms energy: -546.522667 where: bonds (distance) C4'-P energy: -105.267 bonds (distance) P-C4' energy: -102.498 flat angles C4'-P-C4' energy: -121.248 flat angles P-C4'-P energy: -83.008 tors. eta vs tors. theta energy: -134.502 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -1791.281418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.281418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.531276 (E_RNA) where: Base-Base interactions energy: -1292.704 where: short stacking energy: -549.019 Base-Backbone interact. energy: 4.304 local terms energy: -511.131037 where: bonds (distance) C4'-P energy: -89.645 bonds (distance) P-C4' energy: -94.865 flat angles C4'-P-C4' energy: -126.416 flat angles P-C4'-P energy: -72.731 tors. eta vs tors. theta energy: -127.474 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -1731.058794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.058794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.060519 (E_RNA) where: Base-Base interactions energy: -1251.557 where: short stacking energy: -513.187 Base-Backbone interact. energy: -1.153 local terms energy: -496.350743 where: bonds (distance) C4'-P energy: -105.137 bonds (distance) P-C4' energy: -91.178 flat angles C4'-P-C4' energy: -106.439 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -134.450 Dist. restrs. and SS energy: 18.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -1582.472380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.472380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.450322 (E_RNA) where: Base-Base interactions energy: -1153.213 where: short stacking energy: -464.277 Base-Backbone interact. energy: -4.539 local terms energy: -453.697952 where: bonds (distance) C4'-P energy: -72.797 bonds (distance) P-C4' energy: -109.905 flat angles C4'-P-C4' energy: -94.137 flat angles P-C4'-P energy: -67.589 tors. eta vs tors. theta energy: -109.269 Dist. restrs. and SS energy: 28.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -1365.256221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.256221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.282378 (E_RNA) where: Base-Base interactions energy: -974.793 where: short stacking energy: -397.282 Base-Backbone interact. energy: -0.336 local terms energy: -413.153677 where: bonds (distance) C4'-P energy: -81.906 bonds (distance) P-C4' energy: -88.884 flat angles C4'-P-C4' energy: -90.237 flat angles P-C4'-P energy: -63.627 tors. eta vs tors. theta energy: -88.499 Dist. restrs. and SS energy: 23.026 (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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1288.624113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.624113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.635368 (E_RNA) where: Base-Base interactions energy: -929.082 where: short stacking energy: -379.979 Base-Backbone interact. energy: -3.989 local terms energy: -367.564581 where: bonds (distance) C4'-P energy: -79.653 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -91.062 flat angles P-C4'-P energy: -53.907 tors. eta vs tors. theta energy: -72.758 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2028.246572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.246572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.928866 (E_RNA) where: Base-Base interactions energy: -1425.467 where: short stacking energy: -607.643 Base-Backbone interact. energy: -1.596 local terms energy: -605.866352 where: bonds (distance) C4'-P energy: -111.752 bonds (distance) P-C4' energy: -112.813 flat angles C4'-P-C4' energy: -130.234 flat angles P-C4'-P energy: -89.152 tors. eta vs tors. theta energy: -161.916 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -1960.526853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.526853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.776591 (E_RNA) where: Base-Base interactions energy: -1429.485 where: short stacking energy: -586.529 Base-Backbone interact. energy: -3.416 local terms energy: -536.875721 where: bonds (distance) C4'-P energy: -102.253 bonds (distance) P-C4' energy: -104.345 flat angles C4'-P-C4' energy: -113.175 flat angles P-C4'-P energy: -78.499 tors. eta vs tors. theta energy: -138.603 Dist. restrs. and SS energy: 9.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -1932.326096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.326096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.692014 (E_RNA) where: Base-Base interactions energy: -1386.982 where: short stacking energy: -549.099 Base-Backbone interact. energy: -3.426 local terms energy: -549.283590 where: bonds (distance) C4'-P energy: -97.103 bonds (distance) P-C4' energy: -119.056 flat angles C4'-P-C4' energy: -128.551 flat angles P-C4'-P energy: -74.828 tors. eta vs tors. theta energy: -129.747 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -1751.779094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.779094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.559569 (E_RNA) where: Base-Base interactions energy: -1268.056 where: short stacking energy: -542.231 Base-Backbone interact. energy: 7.405 local terms energy: -505.908519 where: bonds (distance) C4'-P energy: -90.750 bonds (distance) P-C4' energy: -102.880 flat angles C4'-P-C4' energy: -121.113 flat angles P-C4'-P energy: -60.756 tors. eta vs tors. theta energy: -130.410 Dist. restrs. and SS energy: 14.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -1712.497479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.497479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.215279 (E_RNA) where: Base-Base interactions energy: -1235.241 where: short stacking energy: -526.197 Base-Backbone interact. energy: -1.802 local terms energy: -488.172660 where: bonds (distance) C4'-P energy: -97.849 bonds (distance) P-C4' energy: -81.153 flat angles C4'-P-C4' energy: -113.321 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -133.468 Dist. restrs. and SS energy: 12.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -1596.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.269482 (E_RNA) where: Base-Base interactions energy: -1162.895 where: short stacking energy: -471.147 Base-Backbone interact. energy: -0.493 local terms energy: -455.881664 where: bonds (distance) C4'-P energy: -96.402 bonds (distance) P-C4' energy: -93.966 flat angles C4'-P-C4' energy: -97.714 flat angles P-C4'-P energy: -64.017 tors. eta vs tors. theta energy: -103.782 Dist. restrs. and SS energy: 22.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -1373.862653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.862653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.137641 (E_RNA) where: Base-Base interactions energy: -973.659 where: short stacking energy: -398.961 Base-Backbone interact. energy: -3.685 local terms energy: -410.793309 where: bonds (distance) C4'-P energy: -88.382 bonds (distance) P-C4' energy: -72.321 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -72.013 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: 14.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1299.160553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.160553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.898471 (E_RNA) where: Base-Base interactions energy: -942.000 where: short stacking energy: -363.656 Base-Backbone interact. energy: -3.966 local terms energy: -367.932242 where: bonds (distance) C4'-P energy: -86.331 bonds (distance) P-C4' energy: -79.704 flat angles C4'-P-C4' energy: -91.936 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -80.951 Dist. restrs. and SS energy: 14.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2028.895982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.895982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.318547 (E_RNA) where: Base-Base interactions energy: -1446.294 where: short stacking energy: -619.912 Base-Backbone interact. energy: -3.230 local terms energy: -582.794711 where: bonds (distance) C4'-P energy: -107.523 bonds (distance) P-C4' energy: -113.261 flat angles C4'-P-C4' energy: -115.172 flat angles P-C4'-P energy: -82.438 tors. eta vs tors. theta energy: -164.401 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -1950.929935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.929935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.809600 (E_RNA) where: Base-Base interactions energy: -1431.992 where: short stacking energy: -586.560 Base-Backbone interact. energy: -2.156 local terms energy: -525.661588 where: bonds (distance) C4'-P energy: -100.592 bonds (distance) P-C4' energy: -98.588 flat angles C4'-P-C4' energy: -109.230 flat angles P-C4'-P energy: -69.389 tors. eta vs tors. theta energy: -147.863 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -1913.897420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.897420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.427349 (E_RNA) where: Base-Base interactions energy: -1378.701 where: short stacking energy: -548.818 Base-Backbone interact. energy: -0.659 local terms energy: -546.067354 where: bonds (distance) C4'-P energy: -107.395 bonds (distance) P-C4' energy: -108.748 flat angles C4'-P-C4' energy: -117.126 flat angles P-C4'-P energy: -75.631 tors. eta vs tors. theta energy: -137.167 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -1793.902675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.902675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.299709 (E_RNA) where: Base-Base interactions energy: -1286.001 where: short stacking energy: -543.010 Base-Backbone interact. energy: -1.462 local terms energy: -518.837220 where: bonds (distance) C4'-P energy: -111.401 bonds (distance) P-C4' energy: -90.503 flat angles C4'-P-C4' energy: -111.472 flat angles P-C4'-P energy: -70.935 tors. eta vs tors. theta energy: -134.526 Dist. restrs. and SS energy: 12.397 (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: 4 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -1716.401334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.401334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.313843 (E_RNA) where: Base-Base interactions energy: -1234.345 where: short stacking energy: -528.655 Base-Backbone interact. energy: 4.620 local terms energy: -502.588654 where: bonds (distance) C4'-P energy: -85.858 bonds (distance) P-C4' energy: -101.749 flat angles C4'-P-C4' energy: -121.439 flat angles P-C4'-P energy: -73.989 tors. eta vs tors. theta energy: -119.553 Dist. restrs. and SS energy: 15.913 (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: 1 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -1563.772039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.772039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.278408 (E_RNA) where: Base-Base interactions energy: -1130.391 where: short stacking energy: -460.663 Base-Backbone interact. energy: 1.743 local terms energy: -464.630015 where: bonds (distance) C4'-P energy: -87.308 bonds (distance) P-C4' energy: -100.437 flat angles C4'-P-C4' energy: -106.765 flat angles P-C4'-P energy: -70.898 tors. eta vs tors. theta energy: -99.222 Dist. restrs. and SS energy: 29.506 (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: 3 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -1355.806587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.806587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.091201 (E_RNA) where: Base-Base interactions energy: -962.845 where: short stacking energy: -405.000 Base-Backbone interact. energy: 5.811 local terms energy: -426.057543 where: bonds (distance) C4'-P energy: -101.595 bonds (distance) P-C4' energy: -92.578 flat angles C4'-P-C4' energy: -93.342 flat angles P-C4'-P energy: -55.395 tors. eta vs tors. theta energy: -83.148 Dist. restrs. and SS energy: 27.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1295.156817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.156817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.582410 (E_RNA) where: Base-Base interactions energy: -934.421 where: short stacking energy: -362.528 Base-Backbone interact. energy: -2.223 local terms energy: -379.938318 where: bonds (distance) C4'-P energy: -81.584 bonds (distance) P-C4' energy: -84.829 flat angles C4'-P-C4' energy: -97.738 flat angles P-C4'-P energy: -43.519 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 21.426 (S_DIST_RNA) chem. 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: -2035.047105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.047105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.058665 (E_RNA) where: Base-Base interactions energy: -1475.431 where: short stacking energy: -621.477 Base-Backbone interact. energy: 2.168 local terms energy: -566.795642 where: bonds (distance) C4'-P energy: -102.857 bonds (distance) P-C4' energy: -104.421 flat angles C4'-P-C4' energy: -113.528 flat angles P-C4'-P energy: -81.044 tors. eta vs tors. theta energy: -164.945 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -1990.856004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.856004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.513941 (E_RNA) where: Base-Base interactions energy: -1415.132 where: short stacking energy: -581.121 Base-Backbone interact. energy: -5.244 local terms energy: -581.137954 where: bonds (distance) C4'-P energy: -104.495 bonds (distance) P-C4' energy: -121.197 flat angles C4'-P-C4' energy: -111.378 flat angles P-C4'-P energy: -95.825 tors. eta vs tors. theta energy: -148.243 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -1910.549759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.549759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.181764 (E_RNA) where: Base-Base interactions energy: -1416.358 where: short stacking energy: -557.668 Base-Backbone interact. energy: -2.859 local terms energy: -499.964843 where: bonds (distance) C4'-P energy: -92.055 bonds (distance) P-C4' energy: -99.294 flat angles C4'-P-C4' energy: -107.994 flat angles P-C4'-P energy: -70.766 tors. eta vs tors. theta energy: -129.856 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: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -1824.406077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.406077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.021913 (E_RNA) where: Base-Base interactions energy: -1325.017 where: short stacking energy: -557.968 Base-Backbone interact. energy: -1.255 local terms energy: -510.750729 where: bonds (distance) C4'-P energy: -89.532 bonds (distance) P-C4' energy: -90.047 flat angles C4'-P-C4' energy: -114.676 flat angles P-C4'-P energy: -82.554 tors. eta vs tors. theta energy: -133.941 Dist. restrs. and SS energy: 12.616 (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: 4 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -1723.219576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.219576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.826677 (E_RNA) where: Base-Base interactions energy: -1238.347 where: short stacking energy: -534.355 Base-Backbone interact. energy: 8.364 local terms energy: -505.843674 where: bonds (distance) C4'-P energy: -105.619 bonds (distance) P-C4' energy: -108.684 flat angles C4'-P-C4' energy: -107.030 flat angles P-C4'-P energy: -65.425 tors. eta vs tors. theta energy: -119.085 Dist. restrs. and SS energy: 12.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -1495.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.761727 (E_RNA) where: Base-Base interactions energy: -1095.900 where: short stacking energy: -455.226 Base-Backbone interact. energy: -0.935 local terms energy: -426.926507 where: bonds (distance) C4'-P energy: -76.642 bonds (distance) P-C4' energy: -93.917 flat angles C4'-P-C4' energy: -97.499 flat angles P-C4'-P energy: -56.382 tors. eta vs tors. theta energy: -102.488 Dist. restrs. and SS energy: 27.880 (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: 406 Temperature: 1.285714 Total energy: -1342.382357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.382357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.918292 (E_RNA) where: Base-Base interactions energy: -937.941 where: short stacking energy: -407.636 Base-Backbone interact. energy: -0.052 local terms energy: -427.925689 where: bonds (distance) C4'-P energy: -100.039 bonds (distance) P-C4' energy: -95.940 flat angles C4'-P-C4' energy: -89.394 flat angles P-C4'-P energy: -51.969 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: 23.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1303.195851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.195851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.593955 (E_RNA) where: Base-Base interactions energy: -935.377 where: short stacking energy: -375.188 Base-Backbone interact. energy: -0.809 local terms energy: -382.408133 where: bonds (distance) C4'-P energy: -72.934 bonds (distance) P-C4' energy: -80.168 flat angles C4'-P-C4' energy: -93.566 flat angles P-C4'-P energy: -62.331 tors. eta vs tors. theta energy: -73.409 Dist. restrs. and SS energy: 15.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2053.939099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.939099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.393452 (E_RNA) where: Base-Base interactions energy: -1473.503 where: short stacking energy: -619.491 Base-Backbone interact. energy: -2.937 local terms energy: -581.953209 where: bonds (distance) C4'-P energy: -104.344 bonds (distance) P-C4' energy: -106.862 flat angles C4'-P-C4' energy: -119.682 flat angles P-C4'-P energy: -85.521 tors. eta vs tors. theta energy: -165.543 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -1957.252460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.252460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.530633 (E_RNA) where: Base-Base interactions energy: -1434.300 where: short stacking energy: -579.581 Base-Backbone interact. energy: -0.483 local terms energy: -531.747059 where: bonds (distance) C4'-P energy: -93.881 bonds (distance) P-C4' energy: -106.355 flat angles C4'-P-C4' energy: -117.929 flat angles P-C4'-P energy: -77.484 tors. eta vs tors. theta energy: -136.098 Dist. restrs. and SS energy: 9.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -1903.023002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.023002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.133482 (E_RNA) where: Base-Base interactions energy: -1405.850 where: short stacking energy: -562.867 Base-Backbone interact. energy: -1.619 local terms energy: -504.664298 where: bonds (distance) C4'-P energy: -86.879 bonds (distance) P-C4' energy: -108.493 flat angles C4'-P-C4' energy: -119.099 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -127.123 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -1834.989657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.989657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.054032 (E_RNA) where: Base-Base interactions energy: -1308.801 where: short stacking energy: -574.054 Base-Backbone interact. energy: -1.225 local terms energy: -538.028456 where: bonds (distance) C4'-P energy: -95.897 bonds (distance) P-C4' energy: -106.391 flat angles C4'-P-C4' energy: -120.861 flat angles P-C4'-P energy: -72.864 tors. eta vs tors. theta energy: -142.016 Dist. restrs. and SS energy: 13.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -1690.717010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.717010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.069044 (E_RNA) where: Base-Base interactions energy: -1232.714 where: short stacking energy: -499.676 Base-Backbone interact. energy: 4.869 local terms energy: -478.223554 where: bonds (distance) C4'-P energy: -93.923 bonds (distance) P-C4' energy: -100.745 flat angles C4'-P-C4' energy: -97.153 flat angles P-C4'-P energy: -61.607 tors. eta vs tors. theta energy: -124.795 Dist. restrs. and SS energy: 15.352 (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: 1 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -1545.454822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.454822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.873210 (E_RNA) where: Base-Base interactions energy: -1121.594 where: short stacking energy: -457.715 Base-Backbone interact. energy: -1.789 local terms energy: -452.490260 where: bonds (distance) C4'-P energy: -82.616 bonds (distance) P-C4' energy: -99.625 flat angles C4'-P-C4' energy: -88.990 flat angles P-C4'-P energy: -67.497 tors. eta vs tors. theta energy: -113.762 Dist. restrs. and SS energy: 30.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -1413.585310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.585310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.724689 (E_RNA) where: Base-Base interactions energy: -993.887 where: short stacking energy: -425.246 Base-Backbone interact. energy: 2.925 local terms energy: -440.761917 where: bonds (distance) C4'-P energy: -96.347 bonds (distance) P-C4' energy: -90.204 flat angles C4'-P-C4' energy: -102.400 flat angles P-C4'-P energy: -65.348 tors. eta vs tors. theta energy: -86.462 Dist. restrs. and SS energy: 18.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1338.779477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.779477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.757308 (E_RNA) where: Base-Base interactions energy: -970.606 where: short stacking energy: -390.563 Base-Backbone interact. energy: -2.056 local terms energy: -384.095485 where: bonds (distance) C4'-P energy: -76.138 bonds (distance) P-C4' energy: -85.353 flat angles C4'-P-C4' energy: -96.026 flat angles P-C4'-P energy: -55.265 tors. eta vs tors. theta energy: -71.314 Dist. restrs. and SS energy: 17.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2071.347331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.347331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.287068 (E_RNA) where: Base-Base interactions energy: -1487.638 where: short stacking energy: -656.916 Base-Backbone interact. energy: -2.943 local terms energy: -586.706127 where: bonds (distance) C4'-P energy: -105.596 bonds (distance) P-C4' energy: -105.876 flat angles C4'-P-C4' energy: -122.638 flat angles P-C4'-P energy: -79.611 tors. eta vs tors. theta energy: -172.986 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -1975.497114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.497114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.125444 (E_RNA) where: Base-Base interactions energy: -1422.990 where: short stacking energy: -562.262 Base-Backbone interact. energy: -0.458 local terms energy: -561.676984 where: bonds (distance) C4'-P energy: -109.915 bonds (distance) P-C4' energy: -111.781 flat angles C4'-P-C4' energy: -110.435 flat angles P-C4'-P energy: -82.238 tors. eta vs tors. theta energy: -147.308 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -1908.966508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.966508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.480086 (E_RNA) where: Base-Base interactions energy: -1382.786 where: short stacking energy: -538.205 Base-Backbone interact. energy: -3.037 local terms energy: -530.656845 where: bonds (distance) C4'-P energy: -103.485 bonds (distance) P-C4' energy: -105.988 flat angles C4'-P-C4' energy: -111.003 flat angles P-C4'-P energy: -69.225 tors. eta vs tors. theta energy: -140.956 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -1788.807113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.807113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.608601 (E_RNA) where: Base-Base interactions energy: -1301.995 where: short stacking energy: -545.592 Base-Backbone interact. energy: -0.052 local terms energy: -498.560838 where: bonds (distance) C4'-P energy: -99.129 bonds (distance) P-C4' energy: -95.366 flat angles C4'-P-C4' energy: -110.797 flat angles P-C4'-P energy: -69.535 tors. eta vs tors. theta energy: -123.734 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -1689.593535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.593535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.089501 (E_RNA) where: Base-Base interactions energy: -1200.376 where: short stacking energy: -523.364 Base-Backbone interact. energy: 1.103 local terms energy: -505.816616 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -99.514 flat angles C4'-P-C4' energy: -115.691 flat angles P-C4'-P energy: -76.338 tors. eta vs tors. theta energy: -129.019 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -1548.360251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.360251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.032726 (E_RNA) where: Base-Base interactions energy: -1129.617 where: short stacking energy: -466.274 Base-Backbone interact. energy: -3.820 local terms energy: -436.595744 where: bonds (distance) C4'-P energy: -71.901 bonds (distance) P-C4' energy: -99.052 flat angles C4'-P-C4' energy: -88.523 flat angles P-C4'-P energy: -62.782 tors. eta vs tors. theta energy: -114.338 Dist. restrs. and SS energy: 21.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -1367.422037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.422037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.236259 (E_RNA) where: Base-Base interactions energy: -983.684 where: short stacking energy: -426.661 Base-Backbone interact. energy: -1.333 local terms energy: -404.219013 where: bonds (distance) C4'-P energy: -82.423 bonds (distance) P-C4' energy: -91.540 flat angles C4'-P-C4' energy: -95.066 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -92.756 Dist. restrs. and SS energy: 21.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1352.193611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.193611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.525119 (E_RNA) where: Base-Base interactions energy: -973.969 where: short stacking energy: -405.226 Base-Backbone interact. energy: -1.828 local terms energy: -395.728139 where: bonds (distance) C4'-P energy: -74.164 bonds (distance) P-C4' energy: -81.046 flat angles C4'-P-C4' energy: -93.499 flat angles P-C4'-P energy: -68.709 tors. eta vs tors. theta energy: -78.311 Dist. restrs. and SS energy: 19.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2075.954014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.954014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.526250 (E_RNA) where: Base-Base interactions energy: -1481.421 where: short stacking energy: -648.553 Base-Backbone interact. energy: -2.060 local terms energy: -596.045354 where: bonds (distance) C4'-P energy: -100.481 bonds (distance) P-C4' energy: -120.080 flat angles C4'-P-C4' energy: -119.661 flat angles P-C4'-P energy: -83.723 tors. eta vs tors. theta energy: -172.100 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -1938.082103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.082103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.341725 (E_RNA) where: Base-Base interactions energy: -1410.345 where: short stacking energy: -553.960 Base-Backbone interact. energy: -0.507 local terms energy: -535.489290 where: bonds (distance) C4'-P energy: -115.065 bonds (distance) P-C4' energy: -107.722 flat angles C4'-P-C4' energy: -106.843 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -130.076 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -1939.504784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.504784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.040452 (E_RNA) where: Base-Base interactions energy: -1405.719 where: short stacking energy: -570.285 Base-Backbone interact. energy: -1.676 local terms energy: -540.645336 where: bonds (distance) C4'-P energy: -107.702 bonds (distance) P-C4' energy: -105.249 flat angles C4'-P-C4' energy: -116.585 flat angles P-C4'-P energy: -68.385 tors. eta vs tors. theta energy: -142.724 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -1773.976381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.976381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.241990 (E_RNA) where: Base-Base interactions energy: -1283.308 where: short stacking energy: -488.790 Base-Backbone interact. energy: 1.527 local terms energy: -500.461093 where: bonds (distance) C4'-P energy: -103.693 bonds (distance) P-C4' energy: -108.234 flat angles C4'-P-C4' energy: -107.746 flat angles P-C4'-P energy: -64.554 tors. eta vs tors. theta energy: -116.233 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -1659.499774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.499774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.907975 (E_RNA) where: Base-Base interactions energy: -1178.498 where: short stacking energy: -491.249 Base-Backbone interact. energy: -0.869 local terms energy: -492.540125 where: bonds (distance) C4'-P energy: -112.965 bonds (distance) P-C4' energy: -77.785 flat angles C4'-P-C4' energy: -114.985 flat angles P-C4'-P energy: -73.436 tors. eta vs tors. theta energy: -113.369 Dist. restrs. and SS energy: 12.408 (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: 1 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -1610.273344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.273344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.404462 (E_RNA) where: Base-Base interactions energy: -1152.421 where: short stacking energy: -480.530 Base-Backbone interact. energy: -2.756 local terms energy: -476.227431 where: bonds (distance) C4'-P energy: -91.453 bonds (distance) P-C4' energy: -88.598 flat angles C4'-P-C4' energy: -112.039 flat angles P-C4'-P energy: -73.860 tors. eta vs tors. theta energy: -110.277 Dist. restrs. and SS energy: 21.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -1376.262475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.262475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.294453 (E_RNA) where: Base-Base interactions energy: -994.176 where: short stacking energy: -421.547 Base-Backbone interact. energy: -1.684 local terms energy: -399.433985 where: bonds (distance) C4'-P energy: -73.992 bonds (distance) P-C4' energy: -96.010 flat angles C4'-P-C4' energy: -76.504 flat angles P-C4'-P energy: -58.155 tors. eta vs tors. theta energy: -94.773 Dist. restrs. and SS energy: 19.032 (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: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1342.248259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.248259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.074244 (E_RNA) where: Base-Base interactions energy: -983.982 where: short stacking energy: -398.364 Base-Backbone interact. energy: 2.207 local terms energy: -381.299039 where: bonds (distance) C4'-P energy: -81.666 bonds (distance) P-C4' energy: -82.621 flat angles C4'-P-C4' energy: -90.857 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: 20.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2062.751236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.751236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.257647 (E_RNA) where: Base-Base interactions energy: -1491.398 where: short stacking energy: -628.129 Base-Backbone interact. energy: -2.576 local terms energy: -573.283156 where: bonds (distance) C4'-P energy: -97.187 bonds (distance) P-C4' energy: -115.514 flat angles C4'-P-C4' energy: -110.496 flat angles P-C4'-P energy: -79.012 tors. eta vs tors. theta energy: -171.074 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -1977.983614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.983614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.302676 (E_RNA) where: Base-Base interactions energy: -1451.650 where: short stacking energy: -581.571 Base-Backbone interact. energy: -2.544 local terms energy: -532.108763 where: bonds (distance) C4'-P energy: -93.918 bonds (distance) P-C4' energy: -103.584 flat angles C4'-P-C4' energy: -119.073 flat angles P-C4'-P energy: -75.177 tors. eta vs tors. theta energy: -140.357 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: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -1937.029753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.029753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.197827 (E_RNA) where: Base-Base interactions energy: -1394.653 where: short stacking energy: -587.750 Base-Backbone interact. energy: -1.429 local terms energy: -551.115765 where: bonds (distance) C4'-P energy: -100.811 bonds (distance) P-C4' energy: -106.602 flat angles C4'-P-C4' energy: -126.627 flat angles P-C4'-P energy: -66.898 tors. eta vs tors. theta energy: -150.178 Dist. restrs. and SS energy: 10.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -1777.170069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.170069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.102462 (E_RNA) where: Base-Base interactions energy: -1271.736 where: short stacking energy: -514.929 Base-Backbone interact. energy: 2.192 local terms energy: -517.558005 where: bonds (distance) C4'-P energy: -86.349 bonds (distance) P-C4' energy: -97.831 flat angles C4'-P-C4' energy: -128.013 flat angles P-C4'-P energy: -89.972 tors. eta vs tors. theta energy: -115.394 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -1674.679269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.679269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.050003 (E_RNA) where: Base-Base interactions energy: -1194.580 where: short stacking energy: -507.592 Base-Backbone interact. energy: -0.687 local terms energy: -491.783067 where: bonds (distance) C4'-P energy: -92.222 bonds (distance) P-C4' energy: -86.125 flat angles C4'-P-C4' energy: -114.167 flat angles P-C4'-P energy: -70.490 tors. eta vs tors. theta energy: -128.778 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: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -1580.741435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.741435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.946805 (E_RNA) where: Base-Base interactions energy: -1126.413 where: short stacking energy: -450.674 Base-Backbone interact. energy: -3.134 local terms energy: -471.399626 where: bonds (distance) C4'-P energy: -108.076 bonds (distance) P-C4' energy: -87.539 flat angles C4'-P-C4' energy: -101.877 flat angles P-C4'-P energy: -56.348 tors. eta vs tors. theta energy: -117.558 Dist. restrs. and SS energy: 20.205 (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: 3 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -1367.413475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.413475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.661078 (E_RNA) where: Base-Base interactions energy: -970.672 where: short stacking energy: -408.109 Base-Backbone interact. energy: 0.411 local terms energy: -414.400619 where: bonds (distance) C4'-P energy: -85.197 bonds (distance) P-C4' energy: -88.720 flat angles C4'-P-C4' energy: -91.136 flat angles P-C4'-P energy: -52.175 tors. eta vs tors. theta energy: -97.173 Dist. restrs. and SS energy: 17.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1314.352436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.352436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.911934 (E_RNA) where: Base-Base interactions energy: -947.698 where: short stacking energy: -403.389 Base-Backbone interact. energy: -0.523 local terms energy: -383.691315 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -84.792 flat angles C4'-P-C4' energy: -92.116 flat angles P-C4'-P energy: -67.936 tors. eta vs tors. theta energy: -82.497 Dist. restrs. and SS energy: 17.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2083.803703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.803703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.168393 (E_RNA) where: Base-Base interactions energy: -1484.354 where: short stacking energy: -635.565 Base-Backbone interact. energy: -4.672 local terms energy: -600.141721 where: bonds (distance) C4'-P energy: -113.331 bonds (distance) P-C4' energy: -105.184 flat angles C4'-P-C4' energy: -119.141 flat angles P-C4'-P energy: -89.421 tors. eta vs tors. theta energy: -173.064 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -1977.352421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.352421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.626769 (E_RNA) where: Base-Base interactions energy: -1433.223 where: short stacking energy: -580.488 Base-Backbone interact. energy: 0.208 local terms energy: -555.611666 where: bonds (distance) C4'-P energy: -95.469 bonds (distance) P-C4' energy: -108.722 flat angles C4'-P-C4' energy: -123.181 flat angles P-C4'-P energy: -85.762 tors. eta vs tors. theta energy: -142.477 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -1898.252290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.252290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.171543 (E_RNA) where: Base-Base interactions energy: -1368.073 where: short stacking energy: -554.643 Base-Backbone interact. energy: 0.055 local terms energy: -540.153058 where: bonds (distance) C4'-P energy: -98.898 bonds (distance) P-C4' energy: -116.371 flat angles C4'-P-C4' energy: -116.907 flat angles P-C4'-P energy: -64.402 tors. eta vs tors. theta energy: -143.575 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -1762.047533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.047533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.688473 (E_RNA) where: Base-Base interactions energy: -1268.756 where: short stacking energy: -530.317 Base-Backbone interact. energy: 4.066 local terms energy: -510.997675 where: bonds (distance) C4'-P energy: -85.881 bonds (distance) P-C4' energy: -112.287 flat angles C4'-P-C4' energy: -103.474 flat angles P-C4'-P energy: -72.744 tors. eta vs tors. theta energy: -136.611 Dist. restrs. and SS energy: 13.641 (S_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: 411 Temperature: 1.157143 Total energy: -1683.004760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.004760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.661137 (E_RNA) where: Base-Base interactions energy: -1180.522 where: short stacking energy: -510.732 Base-Backbone interact. energy: -2.885 local terms energy: -512.253435 where: bonds (distance) C4'-P energy: -101.651 bonds (distance) P-C4' energy: -111.377 flat angles C4'-P-C4' energy: -112.943 flat angles P-C4'-P energy: -63.985 tors. eta vs tors. theta energy: -122.297 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: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -1603.256550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.256550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.116902 (E_RNA) where: Base-Base interactions energy: -1141.076 where: short stacking energy: -465.293 Base-Backbone interact. energy: 0.840 local terms energy: -484.880668 where: bonds (distance) C4'-P energy: -102.402 bonds (distance) P-C4' energy: -90.011 flat angles C4'-P-C4' energy: -96.686 flat angles P-C4'-P energy: -78.154 tors. eta vs tors. theta energy: -117.628 Dist. restrs. and SS energy: 21.860 (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: 3 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -1395.075798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.075798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.770112 (E_RNA) where: Base-Base interactions energy: -991.735 where: short stacking energy: -413.724 Base-Backbone interact. energy: -2.994 local terms energy: -421.041119 where: bonds (distance) C4'-P energy: -88.240 bonds (distance) P-C4' energy: -91.169 flat angles C4'-P-C4' energy: -97.489 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -94.458 Dist. restrs. and SS energy: 20.694 (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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1322.444934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.444934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.264728 (E_RNA) where: Base-Base interactions energy: -970.245 where: short stacking energy: -400.621 Base-Backbone interact. energy: 2.845 local terms energy: -368.864044 where: bonds (distance) C4'-P energy: -70.490 bonds (distance) P-C4' energy: -91.849 flat angles C4'-P-C4' energy: -81.061 flat angles P-C4'-P energy: -55.757 tors. eta vs tors. theta energy: -69.708 Dist. restrs. and SS energy: 13.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2064.431775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.431775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.204069 (E_RNA) where: Base-Base interactions energy: -1485.061 where: short stacking energy: -622.431 Base-Backbone interact. energy: -1.052 local terms energy: -581.090436 where: bonds (distance) C4'-P energy: -103.247 bonds (distance) P-C4' energy: -99.259 flat angles C4'-P-C4' energy: -117.766 flat angles P-C4'-P energy: -89.042 tors. eta vs tors. theta energy: -171.777 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -1976.360539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.360539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.718848 (E_RNA) where: Base-Base interactions energy: -1463.041 where: short stacking energy: -583.876 Base-Backbone interact. energy: -3.061 local terms energy: -519.616807 where: bonds (distance) C4'-P energy: -110.657 bonds (distance) P-C4' energy: -91.081 flat angles C4'-P-C4' energy: -115.890 flat angles P-C4'-P energy: -65.605 tors. eta vs tors. theta energy: -136.384 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: 5 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -1940.694462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.694462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.382094 (E_RNA) where: Base-Base interactions energy: -1411.292 where: short stacking energy: -559.602 Base-Backbone interact. energy: -2.787 local terms energy: -535.302660 where: bonds (distance) C4'-P energy: -93.358 bonds (distance) P-C4' energy: -104.864 flat angles C4'-P-C4' energy: -114.482 flat angles P-C4'-P energy: -72.452 tors. eta vs tors. theta energy: -150.147 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: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -1774.332746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.332746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.973024 (E_RNA) where: Base-Base interactions energy: -1267.713 where: short stacking energy: -539.168 Base-Backbone interact. energy: -2.676 local terms energy: -522.583317 where: bonds (distance) C4'-P energy: -91.518 bonds (distance) P-C4' energy: -103.768 flat angles C4'-P-C4' energy: -105.427 flat angles P-C4'-P energy: -83.302 tors. eta vs tors. theta energy: -138.569 Dist. restrs. and SS energy: 18.640 (S_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: 412 Temperature: 1.157143 Total energy: -1697.580760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.580760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.886908 (E_RNA) where: Base-Base interactions energy: -1211.735 where: short stacking energy: -533.453 Base-Backbone interact. energy: -0.369 local terms energy: -496.782454 where: bonds (distance) C4'-P energy: -89.584 bonds (distance) P-C4' energy: -96.183 flat angles C4'-P-C4' energy: -120.838 flat angles P-C4'-P energy: -73.699 tors. eta vs tors. theta energy: -116.478 Dist. restrs. and SS energy: 11.306 (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: 1 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -1611.104697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.104697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.968446 (E_RNA) where: Base-Base interactions energy: -1161.052 where: short stacking energy: -480.208 Base-Backbone interact. energy: -0.121 local terms energy: -474.795202 where: bonds (distance) C4'-P energy: -98.431 bonds (distance) P-C4' energy: -82.579 flat angles C4'-P-C4' energy: -115.736 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -115.094 Dist. restrs. and SS energy: 24.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -1374.329292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.329292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.751463 (E_RNA) where: Base-Base interactions energy: -1014.273 where: short stacking energy: -431.066 Base-Backbone interact. energy: -3.267 local terms energy: -382.211378 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -83.948 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -90.123 Dist. restrs. and SS energy: 25.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1272.272852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.272852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.154697 (E_RNA) where: Base-Base interactions energy: -921.875 where: short stacking energy: -385.036 Base-Backbone interact. energy: -0.183 local terms energy: -371.097091 where: bonds (distance) C4'-P energy: -83.902 bonds (distance) P-C4' energy: -79.992 flat angles C4'-P-C4' energy: -95.391 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -70.863 Dist. restrs. and SS energy: 20.882 (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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2076.462046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.462046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.193818 (E_RNA) where: Base-Base interactions energy: -1483.018 where: short stacking energy: -630.320 Base-Backbone interact. energy: -4.067 local terms energy: -594.108721 where: bonds (distance) C4'-P energy: -114.044 bonds (distance) P-C4' energy: -98.272 flat angles C4'-P-C4' energy: -124.946 flat angles P-C4'-P energy: -86.677 tors. eta vs tors. theta energy: -170.169 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -2011.602970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.602970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.690550 (E_RNA) where: Base-Base interactions energy: -1463.253 where: short stacking energy: -592.893 Base-Backbone interact. energy: -1.408 local terms energy: -553.030112 where: bonds (distance) C4'-P energy: -109.959 bonds (distance) P-C4' energy: -110.281 flat angles C4'-P-C4' energy: -125.301 flat angles P-C4'-P energy: -69.906 tors. eta vs tors. theta energy: -137.584 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -1940.216973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.216973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.530546 (E_RNA) where: Base-Base interactions energy: -1374.162 where: short stacking energy: -578.520 Base-Backbone interact. energy: -2.143 local terms energy: -574.225340 where: bonds (distance) C4'-P energy: -110.381 bonds (distance) P-C4' energy: -123.110 flat angles C4'-P-C4' energy: -128.607 flat angles P-C4'-P energy: -65.314 tors. eta vs tors. theta energy: -146.814 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -1750.208403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.208403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.236725 (E_RNA) where: Base-Base interactions energy: -1235.448 where: short stacking energy: -539.944 Base-Backbone interact. energy: 6.728 local terms energy: -530.516968 where: bonds (distance) C4'-P energy: -91.172 bonds (distance) P-C4' energy: -102.356 flat angles C4'-P-C4' energy: -129.461 flat angles P-C4'-P energy: -77.899 tors. eta vs tors. theta energy: -129.628 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -1763.753015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.753015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.327381 (E_RNA) where: Base-Base interactions energy: -1271.603 where: short stacking energy: -536.056 Base-Backbone interact. energy: -0.352 local terms energy: -504.371987 where: bonds (distance) C4'-P energy: -97.034 bonds (distance) P-C4' energy: -98.146 flat angles C4'-P-C4' energy: -116.233 flat angles P-C4'-P energy: -59.954 tors. eta vs tors. theta energy: -133.005 Dist. restrs. and SS energy: 12.574 (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: 413 Temperature: 1.221429 Total energy: -1607.089821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.089821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.300607 (E_RNA) where: Base-Base interactions energy: -1164.257 where: short stacking energy: -485.631 Base-Backbone interact. energy: 4.084 local terms energy: -470.127212 where: bonds (distance) C4'-P energy: -97.134 bonds (distance) P-C4' energy: -106.564 flat angles C4'-P-C4' energy: -97.553 flat angles P-C4'-P energy: -61.369 tors. eta vs tors. theta energy: -107.507 Dist. restrs. and SS energy: 23.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -1363.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.831333 (E_RNA) where: Base-Base interactions energy: -992.691 where: short stacking energy: -412.518 Base-Backbone interact. energy: 0.784 local terms energy: -401.925039 where: bonds (distance) C4'-P energy: -68.557 bonds (distance) P-C4' energy: -96.015 flat angles C4'-P-C4' energy: -96.061 flat angles P-C4'-P energy: -51.570 tors. eta vs tors. theta energy: -89.722 Dist. restrs. and SS energy: 30.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1315.674503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.674503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.808883 (E_RNA) where: Base-Base interactions energy: -929.567 where: short stacking energy: -391.752 Base-Backbone interact. energy: -0.444 local terms energy: -398.797951 where: bonds (distance) C4'-P energy: -94.037 bonds (distance) P-C4' energy: -86.670 flat angles C4'-P-C4' energy: -90.585 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -77.023 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2065.224771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.224771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.315228 (E_RNA) where: Base-Base interactions energy: -1473.184 where: short stacking energy: -620.730 Base-Backbone interact. energy: -2.057 local terms energy: -592.073832 where: bonds (distance) C4'-P energy: -107.790 bonds (distance) P-C4' energy: -108.533 flat angles C4'-P-C4' energy: -115.793 flat angles P-C4'-P energy: -88.185 tors. eta vs tors. theta energy: -171.772 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -1962.696536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.696536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.834240 (E_RNA) where: Base-Base interactions energy: -1422.674 where: short stacking energy: -556.131 Base-Backbone interact. energy: -2.968 local terms energy: -544.192672 where: bonds (distance) C4'-P energy: -102.686 bonds (distance) P-C4' energy: -98.928 flat angles C4'-P-C4' energy: -127.215 flat angles P-C4'-P energy: -77.435 tors. eta vs tors. theta energy: -137.928 Dist. restrs. and SS energy: 7.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -1928.952486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.952486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.571611 (E_RNA) where: Base-Base interactions energy: -1391.421 where: short stacking energy: -562.589 Base-Backbone interact. energy: -1.161 local terms energy: -543.989560 where: bonds (distance) C4'-P energy: -113.786 bonds (distance) P-C4' energy: -96.232 flat angles C4'-P-C4' energy: -121.732 flat angles P-C4'-P energy: -70.726 tors. eta vs tors. theta energy: -141.514 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -1744.397440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.397440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.148262 (E_RNA) where: Base-Base interactions energy: -1222.455 where: short stacking energy: -522.692 Base-Backbone interact. energy: -2.378 local terms energy: -529.314510 where: bonds (distance) C4'-P energy: -84.277 bonds (distance) P-C4' energy: -122.532 flat angles C4'-P-C4' energy: -108.296 flat angles P-C4'-P energy: -74.724 tors. eta vs tors. theta energy: -139.485 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -1767.856871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.856871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.232699 (E_RNA) where: Base-Base interactions energy: -1281.711 where: short stacking energy: -535.755 Base-Backbone interact. energy: -0.365 local terms energy: -496.156195 where: bonds (distance) C4'-P energy: -95.479 bonds (distance) P-C4' energy: -102.604 flat angles C4'-P-C4' energy: -104.321 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -132.047 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -1586.945828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.945828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.857125 (E_RNA) where: Base-Base interactions energy: -1170.176 where: short stacking energy: -469.264 Base-Backbone interact. energy: 0.741 local terms energy: -439.421488 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -89.966 flat angles C4'-P-C4' energy: -112.273 flat angles P-C4'-P energy: -64.612 tors. eta vs tors. theta energy: -105.299 Dist. restrs. and SS energy: 21.911 (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: 3 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -1383.693507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.693507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.789934 (E_RNA) where: Base-Base interactions energy: -1023.434 where: short stacking energy: -425.754 Base-Backbone interact. energy: 0.190 local terms energy: -383.545386 where: bonds (distance) C4'-P energy: -87.863 bonds (distance) P-C4' energy: -81.594 flat angles C4'-P-C4' energy: -90.501 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -77.251 Dist. restrs. and SS energy: 23.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1338.204386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.204386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.419616 (E_RNA) where: Base-Base interactions energy: -996.249 where: short stacking energy: -397.804 Base-Backbone interact. energy: 1.168 local terms energy: -369.337885 where: bonds (distance) C4'-P energy: -72.539 bonds (distance) P-C4' energy: -69.620 flat angles C4'-P-C4' energy: -91.060 flat angles P-C4'-P energy: -56.130 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: 26.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2073.429423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.429423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.481941 (E_RNA) where: Base-Base interactions energy: -1488.784 where: short stacking energy: -618.148 Base-Backbone interact. energy: -2.190 local terms energy: -585.508460 where: bonds (distance) C4'-P energy: -114.573 bonds (distance) P-C4' energy: -110.093 flat angles C4'-P-C4' energy: -115.336 flat angles P-C4'-P energy: -86.719 tors. eta vs tors. theta energy: -158.787 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -2004.682264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.682264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.030652 (E_RNA) where: Base-Base interactions energy: -1469.092 where: short stacking energy: -577.627 Base-Backbone interact. energy: 0.600 local terms energy: -547.538024 where: bonds (distance) C4'-P energy: -98.752 bonds (distance) P-C4' energy: -117.886 flat angles C4'-P-C4' energy: -104.815 flat angles P-C4'-P energy: -88.431 tors. eta vs tors. theta energy: -137.653 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -1888.091828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.091828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.927300 (E_RNA) where: Base-Base interactions energy: -1371.054 where: short stacking energy: -525.706 Base-Backbone interact. energy: -3.288 local terms energy: -523.585515 where: bonds (distance) C4'-P energy: -101.128 bonds (distance) P-C4' energy: -103.339 flat angles C4'-P-C4' energy: -106.968 flat angles P-C4'-P energy: -68.857 tors. eta vs tors. theta energy: -143.294 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -1809.565719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.565719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.174074 (E_RNA) where: Base-Base interactions energy: -1295.228 where: short stacking energy: -541.433 Base-Backbone interact. energy: 2.480 local terms energy: -528.426080 where: bonds (distance) C4'-P energy: -99.853 bonds (distance) P-C4' energy: -105.093 flat angles C4'-P-C4' energy: -110.356 flat angles P-C4'-P energy: -73.143 tors. eta vs tors. theta energy: -139.981 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -1696.077399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.077399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.613999 (E_RNA) where: Base-Base interactions energy: -1206.447 where: short stacking energy: -508.074 Base-Backbone interact. energy: -1.813 local terms energy: -501.354595 where: bonds (distance) C4'-P energy: -94.815 bonds (distance) P-C4' energy: -94.644 flat angles C4'-P-C4' energy: -110.457 flat angles P-C4'-P energy: -66.163 tors. eta vs tors. theta energy: -135.275 Dist. restrs. and SS energy: 13.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -1615.292158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.292158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.589052 (E_RNA) where: Base-Base interactions energy: -1185.784 where: short stacking energy: -492.015 Base-Backbone interact. energy: -3.697 local terms energy: -447.107858 where: bonds (distance) C4'-P energy: -88.100 bonds (distance) P-C4' energy: -88.615 flat angles C4'-P-C4' energy: -93.671 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -115.862 Dist. restrs. and SS energy: 21.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -1411.951389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.951389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.956844 (E_RNA) where: Base-Base interactions energy: -1015.761 where: short stacking energy: -421.345 Base-Backbone interact. energy: 5.539 local terms energy: -413.734355 where: bonds (distance) C4'-P energy: -84.147 bonds (distance) P-C4' energy: -79.318 flat angles C4'-P-C4' energy: -95.543 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -100.926 Dist. restrs. and SS energy: 12.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1353.033817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.033817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.712523 (E_RNA) where: Base-Base interactions energy: -981.754 where: short stacking energy: -411.982 Base-Backbone interact. energy: -1.365 local terms energy: -385.593974 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -74.626 flat angles C4'-P-C4' energy: -94.097 flat angles P-C4'-P energy: -58.503 tors. eta vs tors. theta energy: -95.183 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2069.562526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.562526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.505646 (E_RNA) where: Base-Base interactions energy: -1488.354 where: short stacking energy: -629.523 Base-Backbone interact. energy: -0.891 local terms energy: -585.260984 where: bonds (distance) C4'-P energy: -116.955 bonds (distance) P-C4' energy: -104.423 flat angles C4'-P-C4' energy: -123.320 flat angles P-C4'-P energy: -73.692 tors. eta vs tors. theta energy: -166.870 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: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -2006.787054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.787054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.170092 (E_RNA) where: Base-Base interactions energy: -1458.363 where: short stacking energy: -569.125 Base-Backbone interact. energy: -3.483 local terms energy: -553.323640 where: bonds (distance) C4'-P energy: -99.609 bonds (distance) P-C4' energy: -118.067 flat angles C4'-P-C4' energy: -117.483 flat angles P-C4'-P energy: -73.900 tors. eta vs tors. theta energy: -144.265 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -1946.761143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.761143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.490346 (E_RNA) where: Base-Base interactions energy: -1401.941 where: short stacking energy: -567.766 Base-Backbone interact. energy: -2.870 local terms energy: -552.679480 where: bonds (distance) C4'-P energy: -96.459 bonds (distance) P-C4' energy: -103.853 flat angles C4'-P-C4' energy: -120.574 flat angles P-C4'-P energy: -77.328 tors. eta vs tors. theta energy: -154.465 Dist. restrs. and SS energy: 10.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -1810.463735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.463735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.662857 (E_RNA) where: Base-Base interactions energy: -1296.246 where: short stacking energy: -541.494 Base-Backbone interact. energy: -4.175 local terms energy: -522.242432 where: bonds (distance) C4'-P energy: -84.399 bonds (distance) P-C4' energy: -100.009 flat angles C4'-P-C4' energy: -123.561 flat angles P-C4'-P energy: -80.043 tors. eta vs tors. theta energy: -134.231 Dist. restrs. and SS energy: 12.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -1668.708355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.708355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.415243 (E_RNA) where: Base-Base interactions energy: -1197.971 where: short stacking energy: -517.559 Base-Backbone interact. energy: 3.317 local terms energy: -486.761748 where: bonds (distance) C4'-P energy: -105.410 bonds (distance) P-C4' energy: -86.521 flat angles C4'-P-C4' energy: -107.094 flat angles P-C4'-P energy: -57.469 tors. eta vs tors. theta energy: -130.268 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -1560.396777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.396777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.320204 (E_RNA) where: Base-Base interactions energy: -1141.028 where: short stacking energy: -452.645 Base-Backbone interact. energy: -2.599 local terms energy: -441.692490 where: bonds (distance) C4'-P energy: -93.495 bonds (distance) P-C4' energy: -88.746 flat angles C4'-P-C4' energy: -101.668 flat angles P-C4'-P energy: -47.568 tors. eta vs tors. theta energy: -110.215 Dist. restrs. and SS energy: 24.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -1450.183241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.183241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.923656 (E_RNA) where: Base-Base interactions energy: -1028.841 where: short stacking energy: -439.157 Base-Backbone interact. energy: 2.006 local terms energy: -440.088250 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -92.322 flat angles C4'-P-C4' energy: -104.595 flat angles P-C4'-P energy: -68.517 tors. eta vs tors. theta energy: -99.464 Dist. restrs. and SS energy: 16.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1339.336838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.336838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.723472 (E_RNA) where: Base-Base interactions energy: -982.950 where: short stacking energy: -389.335 Base-Backbone interact. energy: -0.145 local terms energy: -372.628542 where: bonds (distance) C4'-P energy: -79.647 bonds (distance) P-C4' energy: -88.183 flat angles C4'-P-C4' energy: -81.462 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -75.421 Dist. restrs. and SS energy: 16.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2068.715228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.715228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.354962 (E_RNA) where: Base-Base interactions energy: -1472.795 where: short stacking energy: -622.764 Base-Backbone interact. energy: -2.452 local terms energy: -595.108133 where: bonds (distance) C4'-P energy: -106.512 bonds (distance) P-C4' energy: -122.423 flat angles C4'-P-C4' energy: -120.729 flat angles P-C4'-P energy: -80.223 tors. eta vs tors. theta energy: -165.221 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -1984.899058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.899058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.920531 (E_RNA) where: Base-Base interactions energy: -1466.842 where: short stacking energy: -570.678 Base-Backbone interact. energy: -1.451 local terms energy: -525.627537 where: bonds (distance) C4'-P energy: -91.120 bonds (distance) P-C4' energy: -103.754 flat angles C4'-P-C4' energy: -117.396 flat angles P-C4'-P energy: -75.320 tors. eta vs tors. theta energy: -138.038 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -1930.243579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.243579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.111281 (E_RNA) where: Base-Base interactions energy: -1394.808 where: short stacking energy: -574.982 Base-Backbone interact. energy: 0.381 local terms energy: -545.683697 where: bonds (distance) C4'-P energy: -108.171 bonds (distance) P-C4' energy: -96.134 flat angles C4'-P-C4' energy: -113.864 flat angles P-C4'-P energy: -83.807 tors. eta vs tors. theta energy: -143.708 Dist. restrs. and SS energy: 9.868 (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: 8 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -1803.246507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.246507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.762722 (E_RNA) where: Base-Base interactions energy: -1274.355 where: short stacking energy: -535.094 Base-Backbone interact. energy: -3.138 local terms energy: -534.270230 where: bonds (distance) C4'-P energy: -110.625 bonds (distance) P-C4' energy: -106.671 flat angles C4'-P-C4' energy: -119.759 flat angles P-C4'-P energy: -64.543 tors. eta vs tors. theta energy: -132.673 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -1687.975276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.975276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.070895 (E_RNA) where: Base-Base interactions energy: -1212.755 where: short stacking energy: -519.803 Base-Backbone interact. energy: 1.123 local terms energy: -487.438676 where: bonds (distance) C4'-P energy: -82.296 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -124.389 flat angles P-C4'-P energy: -67.467 tors. eta vs tors. theta energy: -124.654 Dist. restrs. and SS energy: 11.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -1531.729410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.729410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.851027 (E_RNA) where: Base-Base interactions energy: -1118.043 where: short stacking energy: -446.348 Base-Backbone interact. energy: 0.093 local terms energy: -438.900317 where: bonds (distance) C4'-P energy: -90.566 bonds (distance) P-C4' energy: -96.761 flat angles C4'-P-C4' energy: -99.706 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -106.356 Dist. restrs. and SS energy: 25.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -1413.984534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.984534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.980921 (E_RNA) where: Base-Base interactions energy: -1036.173 where: short stacking energy: -413.241 Base-Backbone interact. energy: 7.665 local terms energy: -400.472588 where: bonds (distance) C4'-P energy: -84.037 bonds (distance) P-C4' energy: -79.871 flat angles C4'-P-C4' energy: -79.846 flat angles P-C4'-P energy: -57.713 tors. eta vs tors. theta energy: -99.005 Dist. restrs. and SS energy: 14.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1369.453868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.453868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.209177 (E_RNA) where: Base-Base interactions energy: -978.806 where: short stacking energy: -409.211 Base-Backbone interact. energy: -0.852 local terms energy: -410.550985 where: bonds (distance) C4'-P energy: -71.802 bonds (distance) P-C4' energy: -84.049 flat angles C4'-P-C4' energy: -83.731 flat angles P-C4'-P energy: -71.786 tors. eta vs tors. theta energy: -99.183 Dist. restrs. and SS energy: 20.755 (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: 418 Temperature: 0.900000 Total energy: -2050.421195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.421195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.547039 (E_RNA) where: Base-Base interactions energy: -1480.297 where: short stacking energy: -611.986 Base-Backbone interact. energy: 4.845 local terms energy: -582.095068 where: bonds (distance) C4'-P energy: -111.517 bonds (distance) P-C4' energy: -103.300 flat angles C4'-P-C4' energy: -129.931 flat angles P-C4'-P energy: -75.792 tors. eta vs tors. theta energy: -161.555 Dist. restrs. and SS energy: 7.126 (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: 7 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -1979.324319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.324319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.101692 (E_RNA) where: Base-Base interactions energy: -1457.595 where: short stacking energy: -567.697 Base-Backbone interact. energy: 2.514 local terms energy: -532.021383 where: bonds (distance) C4'-P energy: -112.110 bonds (distance) P-C4' energy: -90.593 flat angles C4'-P-C4' energy: -115.322 flat angles P-C4'-P energy: -73.414 tors. eta vs tors. theta energy: -140.583 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -1946.885044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.885044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.675450 (E_RNA) where: Base-Base interactions energy: -1418.752 where: short stacking energy: -597.809 Base-Backbone interact. energy: -2.568 local terms energy: -541.355286 where: bonds (distance) C4'-P energy: -98.207 bonds (distance) P-C4' energy: -111.652 flat angles C4'-P-C4' energy: -114.012 flat angles P-C4'-P energy: -70.199 tors. eta vs tors. theta energy: -147.285 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -1791.481530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.481530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.191379 (E_RNA) where: Base-Base interactions energy: -1283.802 where: short stacking energy: -516.686 Base-Backbone interact. energy: 0.200 local terms energy: -518.588576 where: bonds (distance) C4'-P energy: -92.232 bonds (distance) P-C4' energy: -105.136 flat angles C4'-P-C4' energy: -113.644 flat angles P-C4'-P energy: -73.730 tors. eta vs tors. theta energy: -133.847 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -1734.506712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.506712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.126857 (E_RNA) where: Base-Base interactions energy: -1234.766 where: short stacking energy: -534.043 Base-Backbone interact. energy: 2.391 local terms energy: -517.751644 where: bonds (distance) C4'-P energy: -88.015 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -119.430 flat angles P-C4'-P energy: -74.513 tors. eta vs tors. theta energy: -139.209 Dist. restrs. and SS energy: 15.620 (S_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: 418 Temperature: 1.221429 Total energy: -1650.260842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.260842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.321695 (E_RNA) where: Base-Base interactions energy: -1206.840 where: short stacking energy: -485.738 Base-Backbone interact. energy: -0.078 local terms energy: -463.403356 where: bonds (distance) C4'-P energy: -87.091 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -106.572 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -111.046 Dist. restrs. and SS energy: 20.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -1421.103009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.103009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.199798 (E_RNA) where: Base-Base interactions energy: -993.652 where: short stacking energy: -400.534 Base-Backbone interact. energy: 0.203 local terms energy: -438.751081 where: bonds (distance) C4'-P energy: -79.551 bonds (distance) P-C4' energy: -110.671 flat angles C4'-P-C4' energy: -94.153 flat angles P-C4'-P energy: -67.057 tors. eta vs tors. theta energy: -87.319 Dist. restrs. and SS energy: 11.097 (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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1341.053871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.053871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.669334 (E_RNA) where: Base-Base interactions energy: -985.155 where: short stacking energy: -396.465 Base-Backbone interact. energy: 4.236 local terms energy: -371.750687 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -96.202 flat angles C4'-P-C4' energy: -85.556 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -82.369 Dist. restrs. and SS energy: 11.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2048.005408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.005408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.859551 (E_RNA) where: Base-Base interactions energy: -1468.006 where: short stacking energy: -624.368 Base-Backbone interact. energy: -2.957 local terms energy: -580.896632 where: bonds (distance) C4'-P energy: -105.114 bonds (distance) P-C4' energy: -113.879 flat angles C4'-P-C4' energy: -119.895 flat angles P-C4'-P energy: -86.156 tors. eta vs tors. theta energy: -155.854 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -2035.864408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.864408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.947653 (E_RNA) where: Base-Base interactions energy: -1491.461 where: short stacking energy: -595.226 Base-Backbone interact. energy: -2.731 local terms energy: -548.756158 where: bonds (distance) C4'-P energy: -90.245 bonds (distance) P-C4' energy: -105.955 flat angles C4'-P-C4' energy: -127.050 flat angles P-C4'-P energy: -79.100 tors. eta vs tors. theta energy: -146.406 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: 5 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -1942.787364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.787364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.128939 (E_RNA) where: Base-Base interactions energy: -1417.450 where: short stacking energy: -583.504 Base-Backbone interact. energy: -1.259 local terms energy: -536.419791 where: bonds (distance) C4'-P energy: -83.792 bonds (distance) P-C4' energy: -103.325 flat angles C4'-P-C4' energy: -128.242 flat angles P-C4'-P energy: -69.961 tors. eta vs tors. theta energy: -151.100 Dist. restrs. and SS energy: 12.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -1821.638608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.638608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.223999 (E_RNA) where: Base-Base interactions energy: -1323.057 where: short stacking energy: -555.940 Base-Backbone interact. energy: -2.493 local terms energy: -508.674419 where: bonds (distance) C4'-P energy: -92.690 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -119.516 flat angles P-C4'-P energy: -62.870 tors. eta vs tors. theta energy: -144.646 Dist. restrs. and SS energy: 12.585 (S_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: 419 Temperature: 1.157143 Total energy: -1698.581319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.581319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.494183 (E_RNA) where: Base-Base interactions energy: -1192.276 where: short stacking energy: -505.654 Base-Backbone interact. energy: -4.689 local terms energy: -516.529417 where: bonds (distance) C4'-P energy: -88.900 bonds (distance) P-C4' energy: -105.457 flat angles C4'-P-C4' energy: -116.798 flat angles P-C4'-P energy: -79.437 tors. eta vs tors. theta energy: -125.939 Dist. restrs. and SS energy: 14.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -1592.478174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.478174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.499716 (E_RNA) where: Base-Base interactions energy: -1165.114 where: short stacking energy: -448.979 Base-Backbone interact. energy: 2.151 local terms energy: -449.537239 where: bonds (distance) C4'-P energy: -86.273 bonds (distance) P-C4' energy: -102.214 flat angles C4'-P-C4' energy: -102.604 flat angles P-C4'-P energy: -52.092 tors. eta vs tors. theta energy: -106.353 Dist. restrs. and SS energy: 20.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -1407.080202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.080202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.125326 (E_RNA) where: Base-Base interactions energy: -1008.124 where: short stacking energy: -420.771 Base-Backbone interact. energy: -0.555 local terms energy: -413.446177 where: bonds (distance) C4'-P energy: -78.890 bonds (distance) P-C4' energy: -83.133 flat angles C4'-P-C4' energy: -112.608 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -89.891 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1361.444869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.444869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.521587 (E_RNA) where: Base-Base interactions energy: -966.107 where: short stacking energy: -402.005 Base-Backbone interact. energy: -1.907 local terms energy: -411.508028 where: bonds (distance) C4'-P energy: -83.449 bonds (distance) P-C4' energy: -84.719 flat angles C4'-P-C4' energy: -93.394 flat angles P-C4'-P energy: -69.688 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: 18.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2039.103584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.103584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.579819 (E_RNA) where: Base-Base interactions energy: -1441.390 where: short stacking energy: -581.926 Base-Backbone interact. energy: -1.918 local terms energy: -600.271912 where: bonds (distance) C4'-P energy: -111.294 bonds (distance) P-C4' energy: -112.192 flat angles C4'-P-C4' energy: -127.114 flat angles P-C4'-P energy: -92.974 tors. eta vs tors. theta energy: -156.698 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -2024.164674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.164674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.799034 (E_RNA) where: Base-Base interactions energy: -1466.551 where: short stacking energy: -570.553 Base-Backbone interact. energy: -1.505 local terms energy: -563.743135 where: bonds (distance) C4'-P energy: -102.626 bonds (distance) P-C4' energy: -120.484 flat angles C4'-P-C4' energy: -117.565 flat angles P-C4'-P energy: -82.909 tors. eta vs tors. theta energy: -140.159 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: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -1921.670879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.670879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.597800 (E_RNA) where: Base-Base interactions energy: -1392.270 where: short stacking energy: -584.553 Base-Backbone interact. energy: -3.581 local terms energy: -541.746782 where: bonds (distance) C4'-P energy: -104.911 bonds (distance) P-C4' energy: -108.769 flat angles C4'-P-C4' energy: -111.679 flat angles P-C4'-P energy: -75.628 tors. eta vs tors. theta energy: -140.760 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -1853.475024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.475024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.724845 (E_RNA) where: Base-Base interactions energy: -1344.123 where: short stacking energy: -555.073 Base-Backbone interact. energy: -1.138 local terms energy: -520.463649 where: bonds (distance) C4'-P energy: -92.819 bonds (distance) P-C4' energy: -94.378 flat angles C4'-P-C4' energy: -105.738 flat angles P-C4'-P energy: -79.181 tors. eta vs tors. theta energy: -148.347 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -1641.828364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.828364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.963131 (E_RNA) where: Base-Base interactions energy: -1198.893 where: short stacking energy: -483.947 Base-Backbone interact. energy: -0.895 local terms energy: -459.174399 where: bonds (distance) C4'-P energy: -97.412 bonds (distance) P-C4' energy: -79.392 flat angles C4'-P-C4' energy: -95.301 flat angles P-C4'-P energy: -72.886 tors. eta vs tors. theta energy: -114.184 Dist. restrs. and SS energy: 17.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -1581.712749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.712749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.421850 (E_RNA) where: Base-Base interactions energy: -1149.224 where: short stacking energy: -465.935 Base-Backbone interact. energy: -2.638 local terms energy: -446.559056 where: bonds (distance) C4'-P energy: -95.565 bonds (distance) P-C4' energy: -87.298 flat angles C4'-P-C4' energy: -87.736 flat angles P-C4'-P energy: -60.859 tors. eta vs tors. theta energy: -115.101 Dist. restrs. and SS energy: 16.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -1380.664887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.878642 (E_RNA) where: Base-Base interactions energy: -973.616 where: short stacking energy: -384.521 Base-Backbone interact. energy: -0.776 local terms energy: -424.487101 where: bonds (distance) C4'-P energy: -96.665 bonds (distance) P-C4' energy: -85.618 flat angles C4'-P-C4' energy: -99.114 flat angles P-C4'-P energy: -64.086 tors. eta vs tors. theta energy: -79.004 Dist. restrs. and SS energy: 18.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1319.835757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.835757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.802879 (E_RNA) where: Base-Base interactions energy: -950.925 where: short stacking energy: -376.487 Base-Backbone interact. energy: -0.767 local terms energy: -389.111601 where: bonds (distance) C4'-P energy: -80.891 bonds (distance) P-C4' energy: -91.196 flat angles C4'-P-C4' energy: -90.241 flat angles P-C4'-P energy: -45.460 tors. eta vs tors. theta energy: -81.324 Dist. restrs. and SS energy: 20.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2039.974721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.974721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.730615 (E_RNA) where: Base-Base interactions energy: -1441.461 where: short stacking energy: -612.567 Base-Backbone interact. energy: -4.712 local terms energy: -599.557904 where: bonds (distance) C4'-P energy: -117.838 bonds (distance) P-C4' energy: -116.202 flat angles C4'-P-C4' energy: -120.817 flat angles P-C4'-P energy: -87.031 tors. eta vs tors. theta energy: -157.670 Dist. restrs. and SS energy: 5.756 (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: 421 Temperature: 0.964286 Total energy: -2031.711165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.711165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.003051 (E_RNA) where: Base-Base interactions energy: -1481.862 where: short stacking energy: -588.228 Base-Backbone interact. energy: -2.567 local terms energy: -558.573644 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -105.403 flat angles C4'-P-C4' energy: -118.420 flat angles P-C4'-P energy: -87.342 tors. eta vs tors. theta energy: -143.450 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -1922.361332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.361332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.478201 (E_RNA) where: Base-Base interactions energy: -1404.761 where: short stacking energy: -587.783 Base-Backbone interact. energy: 1.470 local terms energy: -535.186901 where: bonds (distance) C4'-P energy: -97.199 bonds (distance) P-C4' energy: -107.202 flat angles C4'-P-C4' energy: -120.319 flat angles P-C4'-P energy: -68.882 tors. eta vs tors. theta energy: -141.585 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -1845.526762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.526762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.928582 (E_RNA) where: Base-Base interactions energy: -1316.842 where: short stacking energy: -535.587 Base-Backbone interact. energy: -1.200 local terms energy: -538.886431 where: bonds (distance) C4'-P energy: -96.614 bonds (distance) P-C4' energy: -109.485 flat angles C4'-P-C4' energy: -120.085 flat angles P-C4'-P energy: -74.273 tors. eta vs tors. theta energy: -138.429 Dist. restrs. and SS energy: 11.402 (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: 4 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -1659.348880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.348880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.304643 (E_RNA) where: Base-Base interactions energy: -1195.929 where: short stacking energy: -486.629 Base-Backbone interact. energy: -1.089 local terms energy: -473.286262 where: bonds (distance) C4'-P energy: -90.051 bonds (distance) P-C4' energy: -116.134 flat angles C4'-P-C4' energy: -89.315 flat angles P-C4'-P energy: -59.315 tors. eta vs tors. theta energy: -118.472 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -1620.965198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.965198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.489693 (E_RNA) where: Base-Base interactions energy: -1175.852 where: short stacking energy: -496.853 Base-Backbone interact. energy: -1.406 local terms energy: -464.231496 where: bonds (distance) C4'-P energy: -96.215 bonds (distance) P-C4' energy: -92.340 flat angles C4'-P-C4' energy: -99.944 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -130.093 Dist. restrs. and SS energy: 20.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -1381.848190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.848190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.951276 (E_RNA) where: Base-Base interactions energy: -977.702 where: short stacking energy: -389.093 Base-Backbone interact. energy: 1.090 local terms energy: -418.339085 where: bonds (distance) C4'-P energy: -92.963 bonds (distance) P-C4' energy: -93.894 flat angles C4'-P-C4' energy: -92.086 flat angles P-C4'-P energy: -55.974 tors. eta vs tors. theta energy: -83.422 Dist. restrs. and SS energy: 13.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1316.111618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.111618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.578312 (E_RNA) where: Base-Base interactions energy: -940.883 where: short stacking energy: -376.109 Base-Backbone interact. energy: 2.390 local terms energy: -397.084876 where: bonds (distance) C4'-P energy: -91.294 bonds (distance) P-C4' energy: -92.689 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -86.081 Dist. restrs. and SS energy: 19.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2032.332273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.332273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.337603 (E_RNA) where: Base-Base interactions energy: -1452.244 where: short stacking energy: -604.979 Base-Backbone interact. energy: -0.243 local terms energy: -582.850628 where: bonds (distance) C4'-P energy: -107.011 bonds (distance) P-C4' energy: -120.168 flat angles C4'-P-C4' energy: -118.258 flat angles P-C4'-P energy: -78.979 tors. eta vs tors. theta energy: -158.436 Dist. restrs. and SS energy: 3.005 (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: 7 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -2030.492929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.492929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.060559 (E_RNA) where: Base-Base interactions energy: -1465.088 where: short stacking energy: -589.258 Base-Backbone interact. energy: -1.643 local terms energy: -572.329794 where: bonds (distance) C4'-P energy: -104.239 bonds (distance) P-C4' energy: -105.470 flat angles C4'-P-C4' energy: -126.381 flat angles P-C4'-P energy: -90.672 tors. eta vs tors. theta energy: -145.566 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -1952.682418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.682418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.515004 (E_RNA) where: Base-Base interactions energy: -1390.153 where: short stacking energy: -565.872 Base-Backbone interact. energy: -3.509 local terms energy: -571.853166 where: bonds (distance) C4'-P energy: -101.365 bonds (distance) P-C4' energy: -107.566 flat angles C4'-P-C4' energy: -131.360 flat angles P-C4'-P energy: -79.774 tors. eta vs tors. theta energy: -151.789 Dist. restrs. and SS energy: 12.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -1835.557702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.557702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.269309 (E_RNA) where: Base-Base interactions energy: -1325.276 where: short stacking energy: -562.671 Base-Backbone interact. energy: -1.784 local terms energy: -519.209332 where: bonds (distance) C4'-P energy: -97.822 bonds (distance) P-C4' energy: -96.601 flat angles C4'-P-C4' energy: -104.379 flat angles P-C4'-P energy: -70.973 tors. eta vs tors. theta energy: -149.435 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -1665.777541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.777541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.627574 (E_RNA) where: Base-Base interactions energy: -1191.794 where: short stacking energy: -514.280 Base-Backbone interact. energy: -0.625 local terms energy: -486.208287 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -92.954 flat angles C4'-P-C4' energy: -111.709 flat angles P-C4'-P energy: -64.938 tors. eta vs tors. theta energy: -113.945 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: 1 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -1630.846199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.846199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.030428 (E_RNA) where: Base-Base interactions energy: -1166.734 where: short stacking energy: -482.728 Base-Backbone interact. energy: -0.640 local terms energy: -487.656474 where: bonds (distance) C4'-P energy: -99.750 bonds (distance) P-C4' energy: -105.948 flat angles C4'-P-C4' energy: -94.379 flat angles P-C4'-P energy: -64.685 tors. eta vs tors. theta energy: -122.895 Dist. restrs. and SS energy: 24.184 (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: 2 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -1352.439317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.439317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.729633 (E_RNA) where: Base-Base interactions energy: -958.700 where: short stacking energy: -392.877 Base-Backbone interact. energy: 4.183 local terms energy: -422.212303 where: bonds (distance) C4'-P energy: -93.151 bonds (distance) P-C4' energy: -86.996 flat angles C4'-P-C4' energy: -94.908 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -101.796 Dist. restrs. and SS energy: 24.290 (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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1349.940619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.940619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.039091 (E_RNA) where: Base-Base interactions energy: -958.091 where: short stacking energy: -401.335 Base-Backbone interact. energy: -1.720 local terms energy: -399.228759 where: bonds (distance) C4'-P energy: -79.913 bonds (distance) P-C4' energy: -93.847 flat angles C4'-P-C4' energy: -105.735 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2023.967142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.967142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.065026 (E_RNA) where: Base-Base interactions energy: -1462.956 where: short stacking energy: -622.582 Base-Backbone interact. energy: -2.895 local terms energy: -562.214061 where: bonds (distance) C4'-P energy: -104.439 bonds (distance) P-C4' energy: -101.872 flat angles C4'-P-C4' energy: -119.696 flat angles P-C4'-P energy: -80.341 tors. eta vs tors. theta energy: -155.866 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -2017.208156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.208156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.007691 (E_RNA) where: Base-Base interactions energy: -1463.098 where: short stacking energy: -579.192 Base-Backbone interact. energy: 1.202 local terms energy: -563.112333 where: bonds (distance) C4'-P energy: -107.110 bonds (distance) P-C4' energy: -96.545 flat angles C4'-P-C4' energy: -126.679 flat angles P-C4'-P energy: -88.717 tors. eta vs tors. theta energy: -144.062 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -1949.471553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.471553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.246765 (E_RNA) where: Base-Base interactions energy: -1426.084 where: short stacking energy: -596.099 Base-Backbone interact. energy: -3.209 local terms energy: -535.953555 where: bonds (distance) C4'-P energy: -103.667 bonds (distance) P-C4' energy: -93.289 flat angles C4'-P-C4' energy: -115.763 flat angles P-C4'-P energy: -71.270 tors. eta vs tors. theta energy: -151.965 Dist. restrs. and SS energy: 15.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -1833.026796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.026796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.597326 (E_RNA) where: Base-Base interactions energy: -1336.941 where: short stacking energy: -544.078 Base-Backbone interact. energy: -3.486 local terms energy: -503.170056 where: bonds (distance) C4'-P energy: -88.440 bonds (distance) P-C4' energy: -92.333 flat angles C4'-P-C4' energy: -107.508 flat angles P-C4'-P energy: -68.840 tors. eta vs tors. theta energy: -146.050 Dist. restrs. and SS energy: 10.571 (S_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: 423 Temperature: 1.157143 Total energy: -1665.646612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.646612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.191314 (E_RNA) where: Base-Base interactions energy: -1174.712 where: short stacking energy: -501.920 Base-Backbone interact. energy: -0.753 local terms energy: -502.726306 where: bonds (distance) C4'-P energy: -98.667 bonds (distance) P-C4' energy: -92.417 flat angles C4'-P-C4' energy: -109.390 flat angles P-C4'-P energy: -85.279 tors. eta vs tors. theta energy: -116.973 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -1651.506915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.506915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.016447 (E_RNA) where: Base-Base interactions energy: -1192.803 where: short stacking energy: -495.847 Base-Backbone interact. energy: 0.298 local terms energy: -486.511273 where: bonds (distance) C4'-P energy: -103.762 bonds (distance) P-C4' energy: -95.463 flat angles C4'-P-C4' energy: -92.109 flat angles P-C4'-P energy: -62.141 tors. eta vs tors. theta energy: -133.037 Dist. restrs. and SS energy: 27.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -1420.206292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.206292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.338559 (E_RNA) where: Base-Base interactions energy: -1017.981 where: short stacking energy: -423.680 Base-Backbone interact. energy: 0.929 local terms energy: -421.286742 where: bonds (distance) C4'-P energy: -75.753 bonds (distance) P-C4' energy: -92.015 flat angles C4'-P-C4' energy: -100.269 flat angles P-C4'-P energy: -57.207 tors. eta vs tors. theta energy: -96.043 Dist. restrs. and SS energy: 18.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1320.443268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.443268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.172845 (E_RNA) where: Base-Base interactions energy: -932.869 where: short stacking energy: -376.796 Base-Backbone interact. energy: 2.600 local terms energy: -398.903384 where: bonds (distance) C4'-P energy: -79.315 bonds (distance) P-C4' energy: -103.344 flat angles C4'-P-C4' energy: -82.365 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -76.927 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2053.948646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.948646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.231473 (E_RNA) where: Base-Base interactions energy: -1455.226 where: short stacking energy: -609.684 Base-Backbone interact. energy: 1.506 local terms energy: -603.511774 where: bonds (distance) C4'-P energy: -115.721 bonds (distance) P-C4' energy: -117.344 flat angles C4'-P-C4' energy: -115.176 flat angles P-C4'-P energy: -96.656 tors. eta vs tors. theta energy: -158.615 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -2023.912556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.912556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.370271 (E_RNA) where: Base-Base interactions energy: -1491.667 where: short stacking energy: -580.344 Base-Backbone interact. energy: -2.758 local terms energy: -536.945169 where: bonds (distance) C4'-P energy: -95.574 bonds (distance) P-C4' energy: -109.143 flat angles C4'-P-C4' energy: -119.961 flat angles P-C4'-P energy: -73.848 tors. eta vs tors. theta energy: -138.419 Dist. restrs. and SS energy: 7.458 (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: 5 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -1953.253741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.253741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.142690 (E_RNA) where: Base-Base interactions energy: -1419.194 where: short stacking energy: -574.011 Base-Backbone interact. energy: -0.405 local terms energy: -548.544092 where: bonds (distance) C4'-P energy: -112.926 bonds (distance) P-C4' energy: -106.850 flat angles C4'-P-C4' energy: -122.339 flat angles P-C4'-P energy: -62.201 tors. eta vs tors. theta energy: -144.228 Dist. restrs. and SS energy: 14.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -1840.054399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.054399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.017448 (E_RNA) where: Base-Base interactions energy: -1307.479 where: short stacking energy: -520.784 Base-Backbone interact. energy: -4.146 local terms energy: -543.392541 where: bonds (distance) C4'-P energy: -104.614 bonds (distance) P-C4' energy: -105.257 flat angles C4'-P-C4' energy: -112.708 flat angles P-C4'-P energy: -82.963 tors. eta vs tors. theta energy: -137.850 Dist. restrs. and SS energy: 14.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -1660.054572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.054572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.047717 (E_RNA) where: Base-Base interactions energy: -1174.330 where: short stacking energy: -486.870 Base-Backbone interact. energy: -2.378 local terms energy: -497.339093 where: bonds (distance) C4'-P energy: -94.773 bonds (distance) P-C4' energy: -97.791 flat angles C4'-P-C4' energy: -117.255 flat angles P-C4'-P energy: -70.324 tors. eta vs tors. theta energy: -117.196 Dist. restrs. and SS energy: 13.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -1586.840265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.840265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.031235 (E_RNA) where: Base-Base interactions energy: -1141.335 where: short stacking energy: -468.941 Base-Backbone interact. energy: -1.484 local terms energy: -467.212327 where: bonds (distance) C4'-P energy: -95.909 bonds (distance) P-C4' energy: -89.226 flat angles C4'-P-C4' energy: -104.524 flat angles P-C4'-P energy: -67.685 tors. eta vs tors. theta energy: -109.868 Dist. restrs. and SS energy: 23.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -1429.900106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.900106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.956779 (E_RNA) where: Base-Base interactions energy: -1028.872 where: short stacking energy: -440.533 Base-Backbone interact. energy: 2.057 local terms energy: -414.141803 where: bonds (distance) C4'-P energy: -82.440 bonds (distance) P-C4' energy: -85.485 flat angles C4'-P-C4' energy: -84.301 flat angles P-C4'-P energy: -49.346 tors. eta vs tors. theta energy: -112.569 Dist. restrs. and SS energy: 11.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1274.981133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.981133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.249207 (E_RNA) where: Base-Base interactions energy: -927.189 where: short stacking energy: -382.906 Base-Backbone interact. energy: -0.053 local terms energy: -376.007542 where: bonds (distance) C4'-P energy: -77.502 bonds (distance) P-C4' energy: -75.638 flat angles C4'-P-C4' energy: -96.827 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: 28.268 (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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2066.499962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.499962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.222085 (E_RNA) where: Base-Base interactions energy: -1468.050 where: short stacking energy: -615.049 Base-Backbone interact. energy: -1.339 local terms energy: -600.832440 where: bonds (distance) C4'-P energy: -114.985 bonds (distance) P-C4' energy: -115.512 flat angles C4'-P-C4' energy: -131.926 flat angles P-C4'-P energy: -81.510 tors. eta vs tors. theta energy: -156.900 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -1959.727289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.727289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.402248 (E_RNA) where: Base-Base interactions energy: -1435.306 where: short stacking energy: -581.183 Base-Backbone interact. energy: -2.300 local terms energy: -536.795691 where: bonds (distance) C4'-P energy: -106.940 bonds (distance) P-C4' energy: -95.479 flat angles C4'-P-C4' energy: -119.814 flat angles P-C4'-P energy: -77.691 tors. eta vs tors. theta energy: -136.872 Dist. restrs. and SS energy: 14.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -1944.639963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.639963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.774773 (E_RNA) where: Base-Base interactions energy: -1432.592 where: short stacking energy: -563.725 Base-Backbone interact. energy: -3.545 local terms energy: -515.637601 where: bonds (distance) C4'-P energy: -85.537 bonds (distance) P-C4' energy: -96.534 flat angles C4'-P-C4' energy: -118.899 flat angles P-C4'-P energy: -75.454 tors. eta vs tors. theta energy: -139.215 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -1837.025525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.025525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.718202 (E_RNA) where: Base-Base interactions energy: -1310.187 where: short stacking energy: -508.321 Base-Backbone interact. energy: 2.821 local terms energy: -538.351902 where: bonds (distance) C4'-P energy: -102.026 bonds (distance) P-C4' energy: -111.479 flat angles C4'-P-C4' energy: -115.297 flat angles P-C4'-P energy: -70.887 tors. eta vs tors. theta energy: -138.663 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -1695.089452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.089452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.003551 (E_RNA) where: Base-Base interactions energy: -1220.238 where: short stacking energy: -510.531 Base-Backbone interact. energy: -0.085 local terms energy: -490.680829 where: bonds (distance) C4'-P energy: -88.060 bonds (distance) P-C4' energy: -117.267 flat angles C4'-P-C4' energy: -102.018 flat angles P-C4'-P energy: -65.295 tors. eta vs tors. theta energy: -118.041 Dist. restrs. and SS energy: 15.914 (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: 425 Temperature: 1.221429 Total energy: -1596.149537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.149537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.839294 (E_RNA) where: Base-Base interactions energy: -1154.264 where: short stacking energy: -467.650 Base-Backbone interact. energy: -2.443 local terms energy: -457.132467 where: bonds (distance) C4'-P energy: -96.259 bonds (distance) P-C4' energy: -69.217 flat angles C4'-P-C4' energy: -99.149 flat angles P-C4'-P energy: -73.536 tors. eta vs tors. theta energy: -118.971 Dist. restrs. and SS energy: 17.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -1417.884573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.884573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.671403 (E_RNA) where: Base-Base interactions energy: -979.465 where: short stacking energy: -408.673 Base-Backbone interact. energy: 3.401 local terms energy: -454.606789 where: bonds (distance) C4'-P energy: -102.024 bonds (distance) P-C4' energy: -106.693 flat angles C4'-P-C4' energy: -105.819 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -97.682 Dist. restrs. and SS energy: 12.787 (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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1287.413717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.413717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.160315 (E_RNA) where: Base-Base interactions energy: -919.360 where: short stacking energy: -386.653 Base-Backbone interact. energy: 1.617 local terms energy: -389.417928 where: bonds (distance) C4'-P energy: -85.000 bonds (distance) P-C4' energy: -96.752 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 19.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2066.892355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.892355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.184766 (E_RNA) where: Base-Base interactions energy: -1482.253 where: short stacking energy: -613.598 Base-Backbone interact. energy: -1.791 local terms energy: -585.141206 where: bonds (distance) C4'-P energy: -109.874 bonds (distance) P-C4' energy: -115.452 flat angles C4'-P-C4' energy: -121.917 flat angles P-C4'-P energy: -79.741 tors. eta vs tors. theta energy: -158.157 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -1984.491369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.491369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.612460 (E_RNA) where: Base-Base interactions energy: -1430.178 where: short stacking energy: -588.656 Base-Backbone interact. energy: -4.582 local terms energy: -565.852470 where: bonds (distance) C4'-P energy: -98.569 bonds (distance) P-C4' energy: -96.340 flat angles C4'-P-C4' energy: -133.826 flat angles P-C4'-P energy: -82.629 tors. eta vs tors. theta energy: -154.489 Dist. restrs. and SS energy: 16.121 (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: 7 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -1931.856556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.856556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.134348 (E_RNA) where: Base-Base interactions energy: -1425.554 where: short stacking energy: -575.837 Base-Backbone interact. energy: -1.302 local terms energy: -518.277895 where: bonds (distance) C4'-P energy: -111.628 bonds (distance) P-C4' energy: -92.790 flat angles C4'-P-C4' energy: -105.570 flat angles P-C4'-P energy: -71.902 tors. eta vs tors. theta energy: -136.388 Dist. restrs. and SS energy: 13.278 (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: 8 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -1805.612790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.612790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.658351 (E_RNA) where: Base-Base interactions energy: -1311.277 where: short stacking energy: -541.756 Base-Backbone interact. energy: 0.463 local terms energy: -512.844637 where: bonds (distance) C4'-P energy: -98.509 bonds (distance) P-C4' energy: -105.893 flat angles C4'-P-C4' energy: -107.064 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -155.876 Dist. restrs. and SS energy: 18.046 (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: 4 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -1667.612332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.612332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.854395 (E_RNA) where: Base-Base interactions energy: -1193.094 where: short stacking energy: -491.691 Base-Backbone interact. energy: 0.342 local terms energy: -486.102164 where: bonds (distance) C4'-P energy: -97.358 bonds (distance) P-C4' energy: -97.286 flat angles C4'-P-C4' energy: -114.644 flat angles P-C4'-P energy: -59.310 tors. eta vs tors. theta energy: -117.505 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -1559.602482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.602482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.009905 (E_RNA) where: Base-Base interactions energy: -1107.575 where: short stacking energy: -456.254 Base-Backbone interact. energy: -3.568 local terms energy: -470.866895 where: bonds (distance) C4'-P energy: -86.292 bonds (distance) P-C4' energy: -95.325 flat angles C4'-P-C4' energy: -111.580 flat angles P-C4'-P energy: -65.788 tors. eta vs tors. theta energy: -111.882 Dist. restrs. and SS energy: 22.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -1411.319003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.319003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.575013 (E_RNA) where: Base-Base interactions energy: -1034.582 where: short stacking energy: -439.821 Base-Backbone interact. energy: 2.449 local terms energy: -395.442337 where: bonds (distance) C4'-P energy: -77.653 bonds (distance) P-C4' energy: -77.219 flat angles C4'-P-C4' energy: -95.390 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -87.011 Dist. restrs. and SS energy: 16.256 (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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1318.151934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.151934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.825493 (E_RNA) where: Base-Base interactions energy: -940.866 where: short stacking energy: -403.483 Base-Backbone interact. energy: 3.964 local terms energy: -398.923293 where: bonds (distance) C4'-P energy: -83.629 bonds (distance) P-C4' energy: -85.746 flat angles C4'-P-C4' energy: -85.652 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -90.635 Dist. restrs. and SS energy: 17.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2079.002342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.006060 (E_RNA) where: Base-Base interactions energy: -1493.966 where: short stacking energy: -620.658 Base-Backbone interact. energy: -2.689 local terms energy: -589.350919 where: bonds (distance) C4'-P energy: -108.257 bonds (distance) P-C4' energy: -105.450 flat angles C4'-P-C4' energy: -124.537 flat angles P-C4'-P energy: -94.064 tors. eta vs tors. theta energy: -157.042 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -1978.056141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.056141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.196247 (E_RNA) where: Base-Base interactions energy: -1431.598 where: short stacking energy: -597.963 Base-Backbone interact. energy: -6.161 local terms energy: -554.437584 where: bonds (distance) C4'-P energy: -96.706 bonds (distance) P-C4' energy: -114.090 flat angles C4'-P-C4' energy: -114.882 flat angles P-C4'-P energy: -73.241 tors. eta vs tors. theta energy: -155.518 Dist. restrs. and SS energy: 14.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -1930.221458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.221458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.806317 (E_RNA) where: Base-Base interactions energy: -1415.400 where: short stacking energy: -562.174 Base-Backbone interact. energy: -2.787 local terms energy: -522.619168 where: bonds (distance) C4'-P energy: -102.609 bonds (distance) P-C4' energy: -105.127 flat angles C4'-P-C4' energy: -116.747 flat angles P-C4'-P energy: -65.839 tors. eta vs tors. theta energy: -132.297 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -1815.672863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.672863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.280849 (E_RNA) where: Base-Base interactions energy: -1296.148 where: short stacking energy: -540.074 Base-Backbone interact. energy: -2.958 local terms energy: -534.174377 where: bonds (distance) C4'-P energy: -84.838 bonds (distance) P-C4' energy: -103.234 flat angles C4'-P-C4' energy: -129.271 flat angles P-C4'-P energy: -73.470 tors. eta vs tors. theta energy: -143.362 Dist. restrs. and SS energy: 17.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -1671.322311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.322311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.340658 (E_RNA) where: Base-Base interactions energy: -1188.930 where: short stacking energy: -512.184 Base-Backbone interact. energy: -1.393 local terms energy: -494.017973 where: bonds (distance) C4'-P energy: -103.696 bonds (distance) P-C4' energy: -92.611 flat angles C4'-P-C4' energy: -103.205 flat angles P-C4'-P energy: -68.412 tors. eta vs tors. theta energy: -126.094 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: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -1530.917724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.917724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.475331 (E_RNA) where: Base-Base interactions energy: -1095.353 where: short stacking energy: -466.625 Base-Backbone interact. energy: -3.486 local terms energy: -452.635779 where: bonds (distance) C4'-P energy: -73.628 bonds (distance) P-C4' energy: -97.522 flat angles C4'-P-C4' energy: -107.531 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -107.963 Dist. restrs. and SS energy: 20.558 (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: 2 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -1397.560749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.560749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.336335 (E_RNA) where: Base-Base interactions energy: -995.831 where: short stacking energy: -414.753 Base-Backbone interact. energy: -0.497 local terms energy: -415.008461 where: bonds (distance) C4'-P energy: -86.752 bonds (distance) P-C4' energy: -87.985 flat angles C4'-P-C4' energy: -81.708 flat angles P-C4'-P energy: -55.365 tors. eta vs tors. theta energy: -103.198 Dist. restrs. and SS energy: 13.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1284.721266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.721266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.817007 (E_RNA) where: Base-Base interactions energy: -912.876 where: short stacking energy: -391.294 Base-Backbone interact. energy: -1.630 local terms energy: -386.310971 where: bonds (distance) C4'-P energy: -65.502 bonds (distance) P-C4' energy: -97.531 flat angles C4'-P-C4' energy: -80.890 flat angles P-C4'-P energy: -59.216 tors. eta vs tors. theta energy: -83.173 Dist. restrs. and SS energy: 16.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2088.816731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.816731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.069494 (E_RNA) where: Base-Base interactions energy: -1513.333 where: short stacking energy: -651.486 Base-Backbone interact. energy: -3.413 local terms energy: -578.323662 where: bonds (distance) C4'-P energy: -100.673 bonds (distance) P-C4' energy: -98.595 flat angles C4'-P-C4' energy: -127.541 flat angles P-C4'-P energy: -84.580 tors. eta vs tors. theta energy: -166.934 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -1999.339821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.339821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.407247 (E_RNA) where: Base-Base interactions energy: -1447.074 where: short stacking energy: -585.417 Base-Backbone interact. energy: -2.806 local terms energy: -564.526899 where: bonds (distance) C4'-P energy: -104.879 bonds (distance) P-C4' energy: -110.860 flat angles C4'-P-C4' energy: -121.076 flat angles P-C4'-P energy: -73.796 tors. eta vs tors. theta energy: -153.916 Dist. restrs. and SS energy: 15.067 (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: 428 Temperature: 1.028571 Total energy: -1912.603369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.603369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.263480 (E_RNA) where: Base-Base interactions energy: -1400.252 where: short stacking energy: -553.048 Base-Backbone interact. energy: 5.487 local terms energy: -530.498772 where: bonds (distance) C4'-P energy: -98.554 bonds (distance) P-C4' energy: -109.189 flat angles C4'-P-C4' energy: -112.874 flat angles P-C4'-P energy: -74.954 tors. eta vs tors. theta energy: -134.928 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -1851.059160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.059160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.701960 (E_RNA) where: Base-Base interactions energy: -1347.453 where: short stacking energy: -546.281 Base-Backbone interact. energy: 0.270 local terms energy: -523.519353 where: bonds (distance) C4'-P energy: -93.680 bonds (distance) P-C4' energy: -94.259 flat angles C4'-P-C4' energy: -108.039 flat angles P-C4'-P energy: -78.984 tors. eta vs tors. theta energy: -148.558 Dist. restrs. and SS energy: 19.643 (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: 4 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -1659.653697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.653697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.865208 (E_RNA) where: Base-Base interactions energy: -1173.744 where: short stacking energy: -502.154 Base-Backbone interact. energy: 1.086 local terms energy: -496.206313 where: bonds (distance) C4'-P energy: -99.296 bonds (distance) P-C4' energy: -94.441 flat angles C4'-P-C4' energy: -114.792 flat angles P-C4'-P energy: -60.709 tors. eta vs tors. theta energy: -126.968 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -1508.356717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.356717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.917479 (E_RNA) where: Base-Base interactions energy: -1091.775 where: short stacking energy: -436.803 Base-Backbone interact. energy: -1.157 local terms energy: -439.985829 where: bonds (distance) C4'-P energy: -89.473 bonds (distance) P-C4' energy: -95.145 flat angles C4'-P-C4' energy: -96.320 flat angles P-C4'-P energy: -55.061 tors. eta vs tors. theta energy: -103.987 Dist. restrs. and SS energy: 24.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -1404.756004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.756004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.554937 (E_RNA) where: Base-Base interactions energy: -993.968 where: short stacking energy: -409.764 Base-Backbone interact. energy: 4.001 local terms energy: -437.588602 where: bonds (distance) C4'-P energy: -83.969 bonds (distance) P-C4' energy: -92.867 flat angles C4'-P-C4' energy: -96.500 flat angles P-C4'-P energy: -72.597 tors. eta vs tors. theta energy: -91.656 Dist. restrs. and SS energy: 22.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1240.354253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.354253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.514861 (E_RNA) where: Base-Base interactions energy: -901.978 where: short stacking energy: -356.131 Base-Backbone interact. energy: 0.814 local terms energy: -363.350951 where: bonds (distance) C4'-P energy: -71.568 bonds (distance) P-C4' energy: -84.933 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -53.228 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 24.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2070.018577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.018577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.518739 (E_RNA) where: Base-Base interactions energy: -1463.464 where: short stacking energy: -627.995 Base-Backbone interact. energy: -3.448 local terms energy: -611.607654 where: bonds (distance) C4'-P energy: -111.045 bonds (distance) P-C4' energy: -111.146 flat angles C4'-P-C4' energy: -130.234 flat angles P-C4'-P energy: -87.417 tors. eta vs tors. theta energy: -171.765 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -1969.909938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.909938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.928209 (E_RNA) where: Base-Base interactions energy: -1438.895 where: short stacking energy: -584.834 Base-Backbone interact. energy: -2.590 local terms energy: -544.442842 where: bonds (distance) C4'-P energy: -97.921 bonds (distance) P-C4' energy: -114.633 flat angles C4'-P-C4' energy: -114.833 flat angles P-C4'-P energy: -71.394 tors. eta vs tors. theta energy: -145.662 Dist. restrs. and SS energy: 16.018 (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: 7 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -1938.969958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.969958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.034004 (E_RNA) where: Base-Base interactions energy: -1419.066 where: short stacking energy: -554.725 Base-Backbone interact. energy: 0.453 local terms energy: -532.421592 where: bonds (distance) C4'-P energy: -99.976 bonds (distance) P-C4' energy: -107.228 flat angles C4'-P-C4' energy: -109.289 flat angles P-C4'-P energy: -81.348 tors. eta vs tors. theta energy: -134.580 Dist. restrs. and SS energy: 12.064 (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: 8 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -1841.765141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.765141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.897983 (E_RNA) where: Base-Base interactions energy: -1307.778 where: short stacking energy: -551.478 Base-Backbone interact. energy: -3.549 local terms energy: -550.570915 where: bonds (distance) C4'-P energy: -106.460 bonds (distance) P-C4' energy: -96.836 flat angles C4'-P-C4' energy: -113.588 flat angles P-C4'-P energy: -84.369 tors. eta vs tors. theta energy: -149.317 Dist. restrs. and SS energy: 20.133 (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: 4 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -1678.455658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.455658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.719713 (E_RNA) where: Base-Base interactions energy: -1185.957 where: short stacking energy: -507.018 Base-Backbone interact. energy: 2.642 local terms energy: -506.404748 where: bonds (distance) C4'-P energy: -99.126 bonds (distance) P-C4' energy: -104.955 flat angles C4'-P-C4' energy: -112.905 flat angles P-C4'-P energy: -66.131 tors. eta vs tors. theta energy: -123.289 Dist. restrs. and SS energy: 11.264 (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: 1 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -1532.532118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.532118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.155672 (E_RNA) where: Base-Base interactions energy: -1111.887 where: short stacking energy: -453.489 Base-Backbone interact. energy: -1.791 local terms energy: -437.476821 where: bonds (distance) C4'-P energy: -78.712 bonds (distance) P-C4' energy: -81.830 flat angles C4'-P-C4' energy: -102.726 flat angles P-C4'-P energy: -63.913 tors. eta vs tors. theta energy: -110.296 Dist. restrs. and SS energy: 18.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -1419.758972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.758972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.961754 (E_RNA) where: Base-Base interactions energy: -1022.146 where: short stacking energy: -393.574 Base-Backbone interact. energy: 2.181 local terms energy: -410.996452 where: bonds (distance) C4'-P energy: -64.033 bonds (distance) P-C4' energy: -92.708 flat angles C4'-P-C4' energy: -92.512 flat angles P-C4'-P energy: -59.548 tors. eta vs tors. theta energy: -102.196 Dist. restrs. and SS energy: 11.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1333.086402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.086402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.631964 (E_RNA) where: Base-Base interactions energy: -948.486 where: short stacking energy: -382.299 Base-Backbone interact. energy: -0.194 local terms energy: -402.952285 where: bonds (distance) C4'-P energy: -84.607 bonds (distance) P-C4' energy: -95.491 flat angles C4'-P-C4' energy: -96.354 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 18.546 (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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2085.577233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.577233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.764275 (E_RNA) where: Base-Base interactions energy: -1485.703 where: short stacking energy: -639.693 Base-Backbone interact. energy: -4.161 local terms energy: -600.900212 where: bonds (distance) C4'-P energy: -101.726 bonds (distance) P-C4' energy: -108.899 flat angles C4'-P-C4' energy: -128.118 flat angles P-C4'-P energy: -92.579 tors. eta vs tors. theta energy: -169.578 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -1962.189103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.189103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.832499 (E_RNA) where: Base-Base interactions energy: -1428.723 where: short stacking energy: -608.959 Base-Backbone interact. energy: -0.095 local terms energy: -549.014284 where: bonds (distance) C4'-P energy: -84.047 bonds (distance) P-C4' energy: -115.193 flat angles C4'-P-C4' energy: -125.660 flat angles P-C4'-P energy: -80.096 tors. eta vs tors. theta energy: -144.018 Dist. restrs. and SS energy: 15.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -1924.569455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.569455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.645115 (E_RNA) where: Base-Base interactions energy: -1373.363 where: short stacking energy: -557.249 Base-Backbone interact. energy: -4.242 local terms energy: -556.040125 where: bonds (distance) C4'-P energy: -102.792 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -123.487 flat angles P-C4'-P energy: -91.144 tors. eta vs tors. theta energy: -134.838 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -1836.366939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.366939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.628829 (E_RNA) where: Base-Base interactions energy: -1327.153 where: short stacking energy: -564.206 Base-Backbone interact. energy: -2.849 local terms energy: -523.626679 where: bonds (distance) C4'-P energy: -93.250 bonds (distance) P-C4' energy: -99.400 flat angles C4'-P-C4' energy: -109.117 flat angles P-C4'-P energy: -82.599 tors. eta vs tors. theta energy: -139.260 Dist. restrs. and SS energy: 17.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -1610.980866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.980866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.841887 (E_RNA) where: Base-Base interactions energy: -1151.098 where: short stacking energy: -489.413 Base-Backbone interact. energy: 0.836 local terms energy: -476.579500 where: bonds (distance) C4'-P energy: -103.220 bonds (distance) P-C4' energy: -86.361 flat angles C4'-P-C4' energy: -102.352 flat angles P-C4'-P energy: -71.989 tors. eta vs tors. theta energy: -112.658 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -1617.711679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.711679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.857986 (E_RNA) where: Base-Base interactions energy: -1165.611 where: short stacking energy: -495.731 Base-Backbone interact. energy: -1.426 local terms energy: -473.821092 where: bonds (distance) C4'-P energy: -104.379 bonds (distance) P-C4' energy: -79.823 flat angles C4'-P-C4' energy: -90.472 flat angles P-C4'-P energy: -75.244 tors. eta vs tors. theta energy: -123.903 Dist. restrs. and SS energy: 23.146 (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: 430 Temperature: 1.285714 Total energy: -1365.906779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.906779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.977171 (E_RNA) where: Base-Base interactions energy: -965.140 where: short stacking energy: -404.390 Base-Backbone interact. energy: -0.164 local terms energy: -414.672942 where: bonds (distance) C4'-P energy: -87.065 bonds (distance) P-C4' energy: -87.062 flat angles C4'-P-C4' energy: -94.403 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -94.971 Dist. restrs. and SS energy: 14.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1359.646465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.646465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.272780 (E_RNA) where: Base-Base interactions energy: -970.598 where: short stacking energy: -390.616 Base-Backbone interact. energy: 1.363 local terms energy: -405.038664 where: bonds (distance) C4'-P energy: -75.918 bonds (distance) P-C4' energy: -85.968 flat angles C4'-P-C4' energy: -93.825 flat angles P-C4'-P energy: -58.061 tors. eta vs tors. theta energy: -91.267 Dist. restrs. and SS energy: 14.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2080.861930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.861930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.613253 (E_RNA) where: Base-Base interactions energy: -1477.130 where: short stacking energy: -627.698 Base-Backbone interact. energy: -2.004 local terms energy: -604.479311 where: bonds (distance) C4'-P energy: -109.172 bonds (distance) P-C4' energy: -114.053 flat angles C4'-P-C4' energy: -125.003 flat angles P-C4'-P energy: -95.647 tors. eta vs tors. theta energy: -160.605 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -1991.858376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.858376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.110263 (E_RNA) where: Base-Base interactions energy: -1442.849 where: short stacking energy: -605.550 Base-Backbone interact. energy: -4.525 local terms energy: -561.735610 where: bonds (distance) C4'-P energy: -100.042 bonds (distance) P-C4' energy: -117.706 flat angles C4'-P-C4' energy: -115.813 flat angles P-C4'-P energy: -80.946 tors. eta vs tors. theta energy: -147.229 Dist. restrs. and SS energy: 17.252 (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: 7 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -1899.468233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.468233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.677494 (E_RNA) where: Base-Base interactions energy: -1379.207 where: short stacking energy: -544.517 Base-Backbone interact. energy: 1.644 local terms energy: -533.114399 where: bonds (distance) C4'-P energy: -92.449 bonds (distance) P-C4' energy: -102.938 flat angles C4'-P-C4' energy: -115.855 flat angles P-C4'-P energy: -86.358 tors. eta vs tors. theta energy: -135.515 Dist. restrs. and SS energy: 11.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -1834.258490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.258490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.370960 (E_RNA) where: Base-Base interactions energy: -1313.984 where: short stacking energy: -545.257 Base-Backbone interact. energy: 0.243 local terms energy: -538.629780 where: bonds (distance) C4'-P energy: -108.010 bonds (distance) P-C4' energy: -104.824 flat angles C4'-P-C4' energy: -132.076 flat angles P-C4'-P energy: -56.555 tors. eta vs tors. theta energy: -137.165 Dist. restrs. and SS energy: 18.112 (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: 4 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -1565.977002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.977002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.186225 (E_RNA) where: Base-Base interactions energy: -1128.876 where: short stacking energy: -477.128 Base-Backbone interact. energy: 2.049 local terms energy: -453.359404 where: bonds (distance) C4'-P energy: -95.903 bonds (distance) P-C4' energy: -87.010 flat angles C4'-P-C4' energy: -103.239 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -104.629 Dist. restrs. and SS energy: 14.209 (S_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: 1.221429 Total energy: -1595.546592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.546592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.972540 (E_RNA) where: Base-Base interactions energy: -1185.365 where: short stacking energy: -482.991 Base-Backbone interact. energy: 1.126 local terms energy: -432.733144 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -94.011 flat angles C4'-P-C4' energy: -97.743 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -125.768 Dist. restrs. and SS energy: 21.426 (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: 3 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -1337.565553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.565553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.935286 (E_RNA) where: Base-Base interactions energy: -950.888 where: short stacking energy: -406.942 Base-Backbone interact. energy: 1.669 local terms energy: -408.715730 where: bonds (distance) C4'-P energy: -89.760 bonds (distance) P-C4' energy: -90.409 flat angles C4'-P-C4' energy: -85.898 flat angles P-C4'-P energy: -55.878 tors. eta vs tors. theta energy: -86.771 Dist. restrs. and SS energy: 20.370 (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: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1347.864992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.864992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.203202 (E_RNA) where: Base-Base interactions energy: -973.106 where: short stacking energy: -396.662 Base-Backbone interact. energy: 7.145 local terms energy: -399.241890 where: bonds (distance) C4'-P energy: -92.172 bonds (distance) P-C4' energy: -80.754 flat angles C4'-P-C4' energy: -97.108 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -86.509 Dist. restrs. and SS energy: 17.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2060.882015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.882015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.878870 (E_RNA) where: Base-Base interactions energy: -1487.027 where: short stacking energy: -628.691 Base-Backbone interact. energy: -3.867 local terms energy: -573.985346 where: bonds (distance) C4'-P energy: -119.777 bonds (distance) P-C4' energy: -96.952 flat angles C4'-P-C4' energy: -113.933 flat angles P-C4'-P energy: -74.434 tors. eta vs tors. theta energy: -168.890 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -1982.804442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.804442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.145322 (E_RNA) where: Base-Base interactions energy: -1430.840 where: short stacking energy: -574.231 Base-Backbone interact. energy: -1.806 local terms energy: -566.499220 where: bonds (distance) C4'-P energy: -107.428 bonds (distance) P-C4' energy: -116.133 flat angles C4'-P-C4' energy: -113.571 flat angles P-C4'-P energy: -88.127 tors. eta vs tors. theta energy: -141.239 Dist. restrs. and SS energy: 16.341 (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: 432 Temperature: 1.028571 Total energy: -1900.266037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.266037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.207782 (E_RNA) where: Base-Base interactions energy: -1373.921 where: short stacking energy: -551.251 Base-Backbone interact. energy: -3.153 local terms energy: -539.133672 where: bonds (distance) C4'-P energy: -94.445 bonds (distance) P-C4' energy: -105.728 flat angles C4'-P-C4' energy: -124.763 flat angles P-C4'-P energy: -78.739 tors. eta vs tors. theta energy: -135.459 Dist. restrs. and SS energy: 15.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -1817.266775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.266775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.192897 (E_RNA) where: Base-Base interactions energy: -1314.593 where: short stacking energy: -525.169 Base-Backbone interact. energy: -1.355 local terms energy: -514.245192 where: bonds (distance) C4'-P energy: -94.064 bonds (distance) P-C4' energy: -107.517 flat angles C4'-P-C4' energy: -104.804 flat angles P-C4'-P energy: -73.320 tors. eta vs tors. theta energy: -134.540 Dist. restrs. and SS energy: 12.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -1656.279836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.279836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.337517 (E_RNA) where: Base-Base interactions energy: -1186.243 where: short stacking energy: -517.128 Base-Backbone interact. energy: -2.684 local terms energy: -490.410438 where: bonds (distance) C4'-P energy: -96.447 bonds (distance) P-C4' energy: -101.543 flat angles C4'-P-C4' energy: -116.548 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -128.785 Dist. restrs. and SS energy: 23.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -1608.954099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.954099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.580995 (E_RNA) where: Base-Base interactions energy: -1150.561 where: short stacking energy: -492.435 Base-Backbone interact. energy: 7.622 local terms energy: -480.642439 where: bonds (distance) C4'-P energy: -84.956 bonds (distance) P-C4' energy: -99.906 flat angles C4'-P-C4' energy: -113.220 flat angles P-C4'-P energy: -65.238 tors. eta vs tors. theta energy: -117.322 Dist. restrs. and SS energy: 14.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -1350.441683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.441683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.645446 (E_RNA) where: Base-Base interactions energy: -968.334 where: short stacking energy: -379.614 Base-Backbone interact. energy: 1.169 local terms energy: -404.481039 where: bonds (distance) C4'-P energy: -89.104 bonds (distance) P-C4' energy: -88.011 flat angles C4'-P-C4' energy: -87.968 flat angles P-C4'-P energy: -61.386 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: 21.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1322.622748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.622748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.103211 (E_RNA) where: Base-Base interactions energy: -965.984 where: short stacking energy: -384.813 Base-Backbone interact. energy: 7.916 local terms energy: -386.035339 where: bonds (distance) C4'-P energy: -81.539 bonds (distance) P-C4' energy: -76.013 flat angles C4'-P-C4' energy: -87.796 flat angles P-C4'-P energy: -70.765 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 21.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2050.354075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.354075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.248321 (E_RNA) where: Base-Base interactions energy: -1481.149 where: short stacking energy: -631.760 Base-Backbone interact. energy: -3.323 local terms energy: -570.776266 where: bonds (distance) C4'-P energy: -107.380 bonds (distance) P-C4' energy: -92.402 flat angles C4'-P-C4' energy: -128.536 flat angles P-C4'-P energy: -80.964 tors. eta vs tors. theta energy: -161.494 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -1947.916732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.916732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.842649 (E_RNA) where: Base-Base interactions energy: -1441.057 where: short stacking energy: -572.398 Base-Backbone interact. energy: -1.654 local terms energy: -517.131562 where: bonds (distance) C4'-P energy: -97.035 bonds (distance) P-C4' energy: -88.693 flat angles C4'-P-C4' energy: -113.455 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: -135.991 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -1911.014672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.014672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.756950 (E_RNA) where: Base-Base interactions energy: -1395.283 where: short stacking energy: -570.951 Base-Backbone interact. energy: -2.833 local terms energy: -523.640876 where: bonds (distance) C4'-P energy: -91.735 bonds (distance) P-C4' energy: -110.262 flat angles C4'-P-C4' energy: -105.818 flat angles P-C4'-P energy: -72.776 tors. eta vs tors. theta energy: -143.049 Dist. restrs. and SS energy: 10.742 (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: 8 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -1835.091035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.091035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.095588 (E_RNA) where: Base-Base interactions energy: -1325.466 where: short stacking energy: -546.421 Base-Backbone interact. energy: -0.375 local terms energy: -529.254621 where: bonds (distance) C4'-P energy: -112.008 bonds (distance) P-C4' energy: -91.276 flat angles C4'-P-C4' energy: -114.421 flat angles P-C4'-P energy: -68.231 tors. eta vs tors. theta energy: -143.318 Dist. restrs. and SS energy: 20.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -1634.955647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.955647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.228069 (E_RNA) where: Base-Base interactions energy: -1153.476 where: short stacking energy: -471.529 Base-Backbone interact. energy: -3.529 local terms energy: -500.223778 where: bonds (distance) C4'-P energy: -103.120 bonds (distance) P-C4' energy: -100.395 flat angles C4'-P-C4' energy: -109.325 flat angles P-C4'-P energy: -66.369 tors. eta vs tors. theta energy: -121.014 Dist. restrs. and SS energy: 22.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -1563.637870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.637870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.960124 (E_RNA) where: Base-Base interactions energy: -1120.848 where: short stacking energy: -469.929 Base-Backbone interact. energy: -2.180 local terms energy: -463.932004 where: bonds (distance) C4'-P energy: -106.955 bonds (distance) P-C4' energy: -97.977 flat angles C4'-P-C4' energy: -95.061 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -110.964 Dist. restrs. and SS energy: 23.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -1412.210290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.210290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.414925 (E_RNA) where: Base-Base interactions energy: -1013.845 where: short stacking energy: -384.986 Base-Backbone interact. energy: 1.500 local terms energy: -420.069688 where: bonds (distance) C4'-P energy: -84.541 bonds (distance) P-C4' energy: -97.923 flat angles C4'-P-C4' energy: -99.605 flat angles P-C4'-P energy: -61.284 tors. eta vs tors. theta energy: -76.717 Dist. restrs. and SS energy: 20.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1315.286318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.286318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.503033 (E_RNA) where: Base-Base interactions energy: -960.251 where: short stacking energy: -387.925 Base-Backbone interact. energy: -0.747 local terms energy: -372.505613 where: bonds (distance) C4'-P energy: -68.198 bonds (distance) P-C4' energy: -80.783 flat angles C4'-P-C4' energy: -97.442 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -82.008 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2031.594457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.594457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.860351 (E_RNA) where: Base-Base interactions energy: -1467.919 where: short stacking energy: -621.791 Base-Backbone interact. energy: 1.545 local terms energy: -569.486287 where: bonds (distance) C4'-P energy: -99.256 bonds (distance) P-C4' energy: -110.278 flat angles C4'-P-C4' energy: -122.072 flat angles P-C4'-P energy: -81.011 tors. eta vs tors. theta energy: -156.869 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -1937.609977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.609977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.325544 (E_RNA) where: Base-Base interactions energy: -1411.058 where: short stacking energy: -574.241 Base-Backbone interact. energy: -3.437 local terms energy: -536.830201 where: bonds (distance) C4'-P energy: -94.805 bonds (distance) P-C4' energy: -88.821 flat angles C4'-P-C4' energy: -126.053 flat angles P-C4'-P energy: -85.636 tors. eta vs tors. theta energy: -141.516 Dist. restrs. and SS energy: 13.716 (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: 8 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -1873.571668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.571668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.432641 (E_RNA) where: Base-Base interactions energy: -1347.954 where: short stacking energy: -573.982 Base-Backbone interact. energy: 1.398 local terms energy: -541.876984 where: bonds (distance) C4'-P energy: -105.015 bonds (distance) P-C4' energy: -106.466 flat angles C4'-P-C4' energy: -115.051 flat angles P-C4'-P energy: -70.491 tors. eta vs tors. theta energy: -144.854 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -1845.644280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.644280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.017530 (E_RNA) where: Base-Base interactions energy: -1349.647 where: short stacking energy: -540.183 Base-Backbone interact. energy: 3.697 local terms energy: -513.067489 where: bonds (distance) C4'-P energy: -91.679 bonds (distance) P-C4' energy: -99.852 flat angles C4'-P-C4' energy: -109.586 flat angles P-C4'-P energy: -76.419 tors. eta vs tors. theta energy: -135.532 Dist. restrs. and SS energy: 13.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -1647.697675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.697675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.282598 (E_RNA) where: Base-Base interactions energy: -1186.207 where: short stacking energy: -503.964 Base-Backbone interact. energy: 2.282 local terms energy: -485.357728 where: bonds (distance) C4'-P energy: -95.258 bonds (distance) P-C4' energy: -82.913 flat angles C4'-P-C4' energy: -105.540 flat angles P-C4'-P energy: -76.255 tors. eta vs tors. theta energy: -125.392 Dist. restrs. and SS energy: 21.585 (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: 4 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -1600.443303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.443303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.817514 (E_RNA) where: Base-Base interactions energy: -1137.295 where: short stacking energy: -469.966 Base-Backbone interact. energy: -2.474 local terms energy: -479.047944 where: bonds (distance) C4'-P energy: -93.779 bonds (distance) P-C4' energy: -95.080 flat angles C4'-P-C4' energy: -102.894 flat angles P-C4'-P energy: -76.109 tors. eta vs tors. theta energy: -111.186 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -1387.107738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.107738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.827858 (E_RNA) where: Base-Base interactions energy: -1027.387 where: short stacking energy: -423.315 Base-Backbone interact. energy: 6.917 local terms energy: -384.358112 where: bonds (distance) C4'-P energy: -90.610 bonds (distance) P-C4' energy: -85.585 flat angles C4'-P-C4' energy: -79.054 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 17.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1309.012069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.012069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.287925 (E_RNA) where: Base-Base interactions energy: -921.209 where: short stacking energy: -368.366 Base-Backbone interact. energy: 2.235 local terms energy: -414.313393 where: bonds (distance) C4'-P energy: -86.258 bonds (distance) P-C4' energy: -88.567 flat angles C4'-P-C4' energy: -93.294 flat angles P-C4'-P energy: -63.955 tors. eta vs tors. theta energy: -82.239 Dist. restrs. and SS energy: 24.276 (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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2029.423153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.423153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.805605 (E_RNA) where: Base-Base interactions energy: -1424.417 where: short stacking energy: -602.582 Base-Backbone interact. energy: -1.192 local terms energy: -607.196373 where: bonds (distance) C4'-P energy: -112.128 bonds (distance) P-C4' energy: -123.679 flat angles C4'-P-C4' energy: -131.064 flat angles P-C4'-P energy: -91.403 tors. eta vs tors. theta energy: -148.922 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -1954.892844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.892844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.455908 (E_RNA) where: Base-Base interactions energy: -1427.632 where: short stacking energy: -588.762 Base-Backbone interact. energy: -2.740 local terms energy: -538.084052 where: bonds (distance) C4'-P energy: -88.655 bonds (distance) P-C4' energy: -110.587 flat angles C4'-P-C4' energy: -117.700 flat angles P-C4'-P energy: -83.878 tors. eta vs tors. theta energy: -137.264 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -1861.809860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.809860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.072836 (E_RNA) where: Base-Base interactions energy: -1333.038 where: short stacking energy: -565.248 Base-Backbone interact. energy: 1.906 local terms energy: -543.941340 where: bonds (distance) C4'-P energy: -97.930 bonds (distance) P-C4' energy: -93.352 flat angles C4'-P-C4' energy: -125.437 flat angles P-C4'-P energy: -84.789 tors. eta vs tors. theta energy: -142.435 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -1824.226193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.226193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.731754 (E_RNA) where: Base-Base interactions energy: -1342.822 where: short stacking energy: -551.341 Base-Backbone interact. energy: 5.116 local terms energy: -502.024991 where: bonds (distance) C4'-P energy: -90.792 bonds (distance) P-C4' energy: -86.350 flat angles C4'-P-C4' energy: -117.837 flat angles P-C4'-P energy: -69.619 tors. eta vs tors. theta energy: -137.426 Dist. restrs. and SS energy: 15.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -1610.495975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.495975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.857901 (E_RNA) where: Base-Base interactions energy: -1153.659 where: short stacking energy: -472.391 Base-Backbone interact. energy: -0.065 local terms energy: -478.133335 where: bonds (distance) C4'-P energy: -87.306 bonds (distance) P-C4' energy: -91.766 flat angles C4'-P-C4' energy: -115.270 flat angles P-C4'-P energy: -72.961 tors. eta vs tors. theta energy: -110.831 Dist. restrs. and SS energy: 21.362 (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: 4 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -1584.503789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.503789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.882709 (E_RNA) where: Base-Base interactions energy: -1143.590 where: short stacking energy: -458.853 Base-Backbone interact. energy: -1.462 local terms energy: -456.830920 where: bonds (distance) C4'-P energy: -86.086 bonds (distance) P-C4' energy: -92.213 flat angles C4'-P-C4' energy: -110.877 flat angles P-C4'-P energy: -70.844 tors. eta vs tors. theta energy: -96.810 Dist. restrs. and SS energy: 17.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -1394.686241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.686241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.138029 (E_RNA) where: Base-Base interactions energy: -994.718 where: short stacking energy: -411.457 Base-Backbone interact. energy: 0.495 local terms energy: -413.914774 where: bonds (distance) C4'-P energy: -86.224 bonds (distance) P-C4' energy: -81.215 flat angles C4'-P-C4' energy: -81.806 flat angles P-C4'-P energy: -64.371 tors. eta vs tors. theta energy: -100.299 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1341.398529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.398529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.957405 (E_RNA) where: Base-Base interactions energy: -964.203 where: short stacking energy: -395.763 Base-Backbone interact. energy: 8.691 local terms energy: -412.445713 where: bonds (distance) C4'-P energy: -74.870 bonds (distance) P-C4' energy: -92.767 flat angles C4'-P-C4' energy: -105.038 flat angles P-C4'-P energy: -64.739 tors. eta vs tors. theta energy: -75.031 Dist. restrs. and SS energy: 26.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2048.244396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.244396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.353705 (E_RNA) where: Base-Base interactions energy: -1455.095 where: short stacking energy: -624.404 Base-Backbone interact. energy: -2.163 local terms energy: -593.095433 where: bonds (distance) C4'-P energy: -110.077 bonds (distance) P-C4' energy: -106.242 flat angles C4'-P-C4' energy: -129.985 flat angles P-C4'-P energy: -86.260 tors. eta vs tors. theta energy: -160.532 Dist. restrs. and SS energy: 2.109 (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: 5 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -1943.188176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.188176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.062164 (E_RNA) where: Base-Base interactions energy: -1431.422 where: short stacking energy: -587.552 Base-Backbone interact. energy: 4.163 local terms energy: -525.803866 where: bonds (distance) C4'-P energy: -94.198 bonds (distance) P-C4' energy: -101.670 flat angles C4'-P-C4' energy: -108.333 flat angles P-C4'-P energy: -71.898 tors. eta vs tors. theta energy: -149.705 Dist. restrs. and SS energy: 9.874 (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: 436 Temperature: 1.028571 Total energy: -1871.525733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.525733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.255820 (E_RNA) where: Base-Base interactions energy: -1344.563 where: short stacking energy: -546.843 Base-Backbone interact. energy: -2.826 local terms energy: -538.865940 where: bonds (distance) C4'-P energy: -95.252 bonds (distance) P-C4' energy: -114.183 flat angles C4'-P-C4' energy: -108.414 flat angles P-C4'-P energy: -83.461 tors. eta vs tors. theta energy: -137.557 Dist. restrs. and SS energy: 14.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -1827.977869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.977869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.518080 (E_RNA) where: Base-Base interactions energy: -1338.890 where: short stacking energy: -553.321 Base-Backbone interact. energy: -0.019 local terms energy: -501.608978 where: bonds (distance) C4'-P energy: -87.373 bonds (distance) P-C4' energy: -90.163 flat angles C4'-P-C4' energy: -111.408 flat angles P-C4'-P energy: -68.801 tors. eta vs tors. theta energy: -143.864 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -1607.625262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.625262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.581210 (E_RNA) where: Base-Base interactions energy: -1149.047 where: short stacking energy: -484.442 Base-Backbone interact. energy: 2.184 local terms energy: -484.718649 where: bonds (distance) C4'-P energy: -83.696 bonds (distance) P-C4' energy: -102.104 flat angles C4'-P-C4' energy: -111.948 flat angles P-C4'-P energy: -68.800 tors. eta vs tors. theta energy: -118.171 Dist. restrs. and SS energy: 23.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -1558.701365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.701365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.069500 (E_RNA) where: Base-Base interactions energy: -1130.559 where: short stacking energy: -465.083 Base-Backbone interact. energy: -4.756 local terms energy: -449.754767 where: bonds (distance) C4'-P energy: -96.736 bonds (distance) P-C4' energy: -92.248 flat angles C4'-P-C4' energy: -86.531 flat angles P-C4'-P energy: -55.993 tors. eta vs tors. theta energy: -118.247 Dist. restrs. and SS energy: 26.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -1379.137948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.137948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.107203 (E_RNA) where: Base-Base interactions energy: -1022.226 where: short stacking energy: -445.191 Base-Backbone interact. energy: 4.459 local terms energy: -380.339640 where: bonds (distance) C4'-P energy: -71.044 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -84.343 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -95.627 Dist. restrs. and SS energy: 18.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1319.012553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.012553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.095582 (E_RNA) where: Base-Base interactions energy: -965.374 where: short stacking energy: -390.865 Base-Backbone interact. energy: 9.229 local terms energy: -382.950932 where: bonds (distance) C4'-P energy: -94.824 bonds (distance) P-C4' energy: -88.465 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -54.504 tors. eta vs tors. theta energy: -85.613 Dist. restrs. and SS energy: 20.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2069.408449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.408449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.273531 (E_RNA) where: Base-Base interactions energy: -1453.544 where: short stacking energy: -619.473 Base-Backbone interact. energy: -1.434 local terms energy: -617.295219 where: bonds (distance) C4'-P energy: -106.243 bonds (distance) P-C4' energy: -128.687 flat angles C4'-P-C4' energy: -132.054 flat angles P-C4'-P energy: -89.782 tors. eta vs tors. theta energy: -160.529 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -1966.887788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.887788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.872338 (E_RNA) where: Base-Base interactions energy: -1434.250 where: short stacking energy: -589.650 Base-Backbone interact. energy: -1.897 local terms energy: -542.724805 where: bonds (distance) C4'-P energy: -89.375 bonds (distance) P-C4' energy: -111.008 flat angles C4'-P-C4' energy: -111.521 flat angles P-C4'-P energy: -83.838 tors. eta vs tors. theta energy: -146.982 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -1887.972859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.972859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.895907 (E_RNA) where: Base-Base interactions energy: -1347.349 where: short stacking energy: -573.092 Base-Backbone interact. energy: -2.260 local terms energy: -552.286799 where: bonds (distance) C4'-P energy: -93.658 bonds (distance) P-C4' energy: -112.915 flat angles C4'-P-C4' energy: -119.220 flat angles P-C4'-P energy: -80.473 tors. eta vs tors. theta energy: -146.020 Dist. restrs. and SS energy: 13.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -1847.217368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.452514 (E_RNA) where: Base-Base interactions energy: -1339.976 where: short stacking energy: -545.345 Base-Backbone interact. energy: 0.194 local terms energy: -524.670460 where: bonds (distance) C4'-P energy: -85.772 bonds (distance) P-C4' energy: -103.849 flat angles C4'-P-C4' energy: -118.138 flat angles P-C4'-P energy: -82.689 tors. eta vs tors. theta energy: -134.221 Dist. restrs. and SS energy: 17.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -1587.073491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.073491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.987759 (E_RNA) where: Base-Base interactions energy: -1152.938 where: short stacking energy: -497.210 Base-Backbone interact. energy: 0.827 local terms energy: -451.876526 where: bonds (distance) C4'-P energy: -82.368 bonds (distance) P-C4' energy: -101.933 flat angles C4'-P-C4' energy: -104.357 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -111.582 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: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -1544.681706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.681706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.595790 (E_RNA) where: Base-Base interactions energy: -1128.899 where: short stacking energy: -458.864 Base-Backbone interact. energy: 1.807 local terms energy: -442.504193 where: bonds (distance) C4'-P energy: -85.579 bonds (distance) P-C4' energy: -101.862 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -60.313 tors. eta vs tors. theta energy: -109.822 Dist. restrs. and SS energy: 24.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -1365.925073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.925073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.279652 (E_RNA) where: Base-Base interactions energy: -970.556 where: short stacking energy: -413.174 Base-Backbone interact. energy: 0.552 local terms energy: -415.276111 where: bonds (distance) C4'-P energy: -75.383 bonds (distance) P-C4' energy: -88.844 flat angles C4'-P-C4' energy: -105.754 flat angles P-C4'-P energy: -60.828 tors. eta vs tors. theta energy: -84.468 Dist. restrs. and SS energy: 19.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1288.004061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.004061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.568576 (E_RNA) where: Base-Base interactions energy: -917.965 where: short stacking energy: -371.337 Base-Backbone interact. energy: 0.658 local terms energy: -394.261051 where: bonds (distance) C4'-P energy: -83.384 bonds (distance) P-C4' energy: -77.177 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -77.118 Dist. restrs. and SS energy: 23.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2066.892073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.892073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.724577 (E_RNA) where: Base-Base interactions energy: -1460.063 where: short stacking energy: -610.776 Base-Backbone interact. energy: -3.506 local terms energy: -605.155674 where: bonds (distance) C4'-P energy: -118.991 bonds (distance) P-C4' energy: -105.054 flat angles C4'-P-C4' energy: -126.128 flat angles P-C4'-P energy: -94.018 tors. eta vs tors. theta energy: -160.964 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -1966.588549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.588549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.790232 (E_RNA) where: Base-Base interactions energy: -1416.855 where: short stacking energy: -583.820 Base-Backbone interact. energy: -5.488 local terms energy: -554.447634 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -113.095 flat angles C4'-P-C4' energy: -115.711 flat angles P-C4'-P energy: -79.197 tors. eta vs tors. theta energy: -144.369 Dist. restrs. and SS energy: 10.202 (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: 8 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -1916.578847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.578847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.331929 (E_RNA) where: Base-Base interactions energy: -1372.565 where: short stacking energy: -575.436 Base-Backbone interact. energy: -1.220 local terms energy: -558.546630 where: bonds (distance) C4'-P energy: -95.544 bonds (distance) P-C4' energy: -97.604 flat angles C4'-P-C4' energy: -130.765 flat angles P-C4'-P energy: -83.412 tors. eta vs tors. theta energy: -151.221 Dist. restrs. and SS energy: 15.753 (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: 7 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -1808.268936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.268936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.272719 (E_RNA) where: Base-Base interactions energy: -1333.547 where: short stacking energy: -526.394 Base-Backbone interact. energy: 6.149 local terms energy: -489.874539 where: bonds (distance) C4'-P energy: -105.292 bonds (distance) P-C4' energy: -95.070 flat angles C4'-P-C4' energy: -102.625 flat angles P-C4'-P energy: -61.811 tors. eta vs tors. theta energy: -125.077 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -1598.767554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.767554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.186399 (E_RNA) where: Base-Base interactions energy: -1126.091 where: short stacking energy: -482.588 Base-Backbone interact. energy: 0.478 local terms energy: -495.574024 where: bonds (distance) C4'-P energy: -98.300 bonds (distance) P-C4' energy: -112.075 flat angles C4'-P-C4' energy: -107.385 flat angles P-C4'-P energy: -56.493 tors. eta vs tors. theta energy: -121.322 Dist. restrs. and SS energy: 22.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -1554.130146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.130146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.034264 (E_RNA) where: Base-Base interactions energy: -1131.158 where: short stacking energy: -491.285 Base-Backbone interact. energy: -0.651 local terms energy: -440.225826 where: bonds (distance) C4'-P energy: -92.738 bonds (distance) P-C4' energy: -97.154 flat angles C4'-P-C4' energy: -97.956 flat angles P-C4'-P energy: -51.917 tors. eta vs tors. theta energy: -100.460 Dist. restrs. and SS energy: 17.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -1417.674693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.674693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.716178 (E_RNA) where: Base-Base interactions energy: -1002.821 where: short stacking energy: -419.563 Base-Backbone interact. energy: -2.316 local terms energy: -426.579022 where: bonds (distance) C4'-P energy: -87.077 bonds (distance) P-C4' energy: -97.123 flat angles C4'-P-C4' energy: -94.264 flat angles P-C4'-P energy: -61.804 tors. eta vs tors. theta energy: -86.311 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1287.910319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.910319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.438575 (E_RNA) where: Base-Base interactions energy: -915.553 where: short stacking energy: -364.168 Base-Backbone interact. energy: -4.032 local terms energy: -387.854395 where: bonds (distance) C4'-P energy: -76.900 bonds (distance) P-C4' energy: -90.812 flat angles C4'-P-C4' energy: -94.363 flat angles P-C4'-P energy: -57.886 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 19.528 (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: 439 Temperature: 0.900000 Total energy: -2071.448866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.448866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.010786 (E_RNA) where: Base-Base interactions energy: -1469.837 where: short stacking energy: -631.492 Base-Backbone interact. energy: -3.659 local terms energy: -602.513923 where: bonds (distance) C4'-P energy: -115.117 bonds (distance) P-C4' energy: -117.746 flat angles C4'-P-C4' energy: -123.875 flat angles P-C4'-P energy: -89.220 tors. eta vs tors. theta energy: -156.556 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -1958.278266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.278266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.058843 (E_RNA) where: Base-Base interactions energy: -1401.168 where: short stacking energy: -578.269 Base-Backbone interact. energy: -0.075 local terms energy: -566.815289 where: bonds (distance) C4'-P energy: -101.301 bonds (distance) P-C4' energy: -120.530 flat angles C4'-P-C4' energy: -120.817 flat angles P-C4'-P energy: -75.606 tors. eta vs tors. theta energy: -148.562 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -1884.844721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.844721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.633796 (E_RNA) where: Base-Base interactions energy: -1360.061 where: short stacking energy: -561.185 Base-Backbone interact. energy: 0.443 local terms energy: -538.015912 where: bonds (distance) C4'-P energy: -91.621 bonds (distance) P-C4' energy: -103.173 flat angles C4'-P-C4' energy: -112.214 flat angles P-C4'-P energy: -88.902 tors. eta vs tors. theta energy: -142.106 Dist. restrs. and SS energy: 12.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -1808.100640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.100640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.371448 (E_RNA) where: Base-Base interactions energy: -1314.950 where: short stacking energy: -536.278 Base-Backbone interact. energy: 9.048 local terms energy: -516.469916 where: bonds (distance) C4'-P energy: -92.150 bonds (distance) P-C4' energy: -103.462 flat angles C4'-P-C4' energy: -111.696 flat angles P-C4'-P energy: -72.359 tors. eta vs tors. theta energy: -136.803 Dist. restrs. and SS energy: 14.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -1634.585177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.585177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.860615 (E_RNA) where: Base-Base interactions energy: -1161.693 where: short stacking energy: -506.088 Base-Backbone interact. energy: -2.839 local terms energy: -492.328952 where: bonds (distance) C4'-P energy: -101.867 bonds (distance) P-C4' energy: -99.261 flat angles C4'-P-C4' energy: -104.980 flat angles P-C4'-P energy: -65.792 tors. eta vs tors. theta energy: -120.429 Dist. restrs. and SS energy: 22.275 (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: 4 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -1530.805734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.805734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.211663 (E_RNA) where: Base-Base interactions energy: -1108.573 where: short stacking energy: -476.100 Base-Backbone interact. energy: 1.155 local terms energy: -437.793253 where: bonds (distance) C4'-P energy: -87.604 bonds (distance) P-C4' energy: -94.049 flat angles C4'-P-C4' energy: -108.161 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -95.164 Dist. restrs. and SS energy: 14.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -1389.330917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.330917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.578374 (E_RNA) where: Base-Base interactions energy: -983.807 where: short stacking energy: -404.813 Base-Backbone interact. energy: -2.670 local terms energy: -421.101617 where: bonds (distance) C4'-P energy: -82.941 bonds (distance) P-C4' energy: -95.477 flat angles C4'-P-C4' energy: -101.430 flat angles P-C4'-P energy: -57.365 tors. eta vs tors. theta energy: -83.889 Dist. restrs. and SS energy: 18.247 (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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1265.783648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.783648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.075494 (E_RNA) where: Base-Base interactions energy: -887.411 where: short stacking energy: -372.103 Base-Backbone interact. energy: 3.898 local terms energy: -400.562628 where: bonds (distance) C4'-P energy: -83.132 bonds (distance) P-C4' energy: -98.766 flat angles C4'-P-C4' energy: -92.631 flat angles P-C4'-P energy: -59.706 tors. eta vs tors. theta energy: -66.327 Dist. restrs. and SS energy: 18.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2054.415803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.415803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.841910 (E_RNA) where: Base-Base interactions energy: -1476.733 where: short stacking energy: -622.411 Base-Backbone interact. energy: -1.720 local terms energy: -579.388788 where: bonds (distance) C4'-P energy: -107.450 bonds (distance) P-C4' energy: -107.547 flat angles C4'-P-C4' energy: -126.891 flat angles P-C4'-P energy: -85.221 tors. eta vs tors. theta energy: -152.281 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -1940.029473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.029473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.628887 (E_RNA) where: Base-Base interactions energy: -1377.574 where: short stacking energy: -577.832 Base-Backbone interact. energy: -2.512 local terms energy: -568.543424 where: bonds (distance) C4'-P energy: -104.803 bonds (distance) P-C4' energy: -115.523 flat angles C4'-P-C4' energy: -111.367 flat angles P-C4'-P energy: -85.026 tors. eta vs tors. theta energy: -151.824 Dist. restrs. and SS energy: 8.599 (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: 8 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -1874.743913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.743913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.300954 (E_RNA) where: Base-Base interactions energy: -1330.779 where: short stacking energy: -558.233 Base-Backbone interact. energy: -3.262 local terms energy: -554.259997 where: bonds (distance) C4'-P energy: -101.314 bonds (distance) P-C4' energy: -108.713 flat angles C4'-P-C4' energy: -119.026 flat angles P-C4'-P energy: -83.192 tors. eta vs tors. theta energy: -142.014 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -1834.732951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.732951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.405232 (E_RNA) where: Base-Base interactions energy: -1339.684 where: short stacking energy: -535.392 Base-Backbone interact. energy: -0.009 local terms energy: -509.711480 where: bonds (distance) C4'-P energy: -92.618 bonds (distance) P-C4' energy: -109.096 flat angles C4'-P-C4' energy: -104.077 flat angles P-C4'-P energy: -64.693 tors. eta vs tors. theta energy: -139.227 Dist. restrs. and SS energy: 14.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -1670.624930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.624930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.061982 (E_RNA) where: Base-Base interactions energy: -1179.553 where: short stacking energy: -500.110 Base-Backbone interact. energy: -1.298 local terms energy: -510.211405 where: bonds (distance) C4'-P energy: -91.307 bonds (distance) P-C4' energy: -101.491 flat angles C4'-P-C4' energy: -121.219 flat angles P-C4'-P energy: -76.443 tors. eta vs tors. theta energy: -119.751 Dist. restrs. and SS energy: 20.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -1536.073384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.073384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.817462 (E_RNA) where: Base-Base interactions energy: -1105.806 where: short stacking energy: -468.712 Base-Backbone interact. energy: -2.120 local terms energy: -442.891181 where: bonds (distance) C4'-P energy: -86.648 bonds (distance) P-C4' energy: -94.633 flat angles C4'-P-C4' energy: -106.019 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -103.394 Dist. restrs. and SS energy: 14.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -1387.948377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.948377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.710943 (E_RNA) where: Base-Base interactions energy: -993.732 where: short stacking energy: -408.679 Base-Backbone interact. energy: -3.617 local terms energy: -409.361989 where: bonds (distance) C4'-P energy: -76.439 bonds (distance) P-C4' energy: -91.572 flat angles C4'-P-C4' energy: -87.642 flat angles P-C4'-P energy: -54.760 tors. eta vs tors. theta energy: -98.949 Dist. restrs. and SS energy: 18.763 (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: 440 Temperature: 1.350000 Total energy: -1293.841452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.841452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.841325 (E_RNA) where: Base-Base interactions energy: -937.570 where: short stacking energy: -411.542 Base-Backbone interact. energy: 0.576 local terms energy: -378.847533 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -89.618 flat angles C4'-P-C4' energy: -92.247 flat angles P-C4'-P energy: -60.019 tors. eta vs tors. theta energy: -83.653 Dist. restrs. and SS energy: 22.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2048.440158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.440158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.358001 (E_RNA) where: Base-Base interactions energy: -1446.549 where: short stacking energy: -623.712 Base-Backbone interact. energy: -2.899 local terms energy: -601.909636 where: bonds (distance) C4'-P energy: -123.436 bonds (distance) P-C4' energy: -116.445 flat angles C4'-P-C4' energy: -129.049 flat angles P-C4'-P energy: -73.204 tors. eta vs tors. theta energy: -159.775 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -1959.065532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.065532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.942636 (E_RNA) where: Base-Base interactions energy: -1426.903 where: short stacking energy: -586.782 Base-Backbone interact. energy: 0.722 local terms energy: -543.761932 where: bonds (distance) C4'-P energy: -94.866 bonds (distance) P-C4' energy: -111.380 flat angles C4'-P-C4' energy: -112.129 flat angles P-C4'-P energy: -76.596 tors. eta vs tors. theta energy: -148.792 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -1867.755160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.755160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.766516 (E_RNA) where: Base-Base interactions energy: -1339.087 where: short stacking energy: -562.986 Base-Backbone interact. energy: -2.579 local terms energy: -539.100960 where: bonds (distance) C4'-P energy: -92.887 bonds (distance) P-C4' energy: -105.531 flat angles C4'-P-C4' energy: -124.087 flat angles P-C4'-P energy: -81.273 tors. eta vs tors. theta energy: -135.323 Dist. restrs. and SS energy: 13.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -1848.811168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.811168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.773507 (E_RNA) where: Base-Base interactions energy: -1354.049 where: short stacking energy: -532.539 Base-Backbone interact. energy: 1.491 local terms energy: -505.215902 where: bonds (distance) C4'-P energy: -97.734 bonds (distance) P-C4' energy: -103.299 flat angles C4'-P-C4' energy: -110.686 flat angles P-C4'-P energy: -62.159 tors. eta vs tors. theta energy: -131.338 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -1645.963899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.963899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.032398 (E_RNA) where: Base-Base interactions energy: -1180.971 where: short stacking energy: -513.774 Base-Backbone interact. energy: -0.351 local terms energy: -484.709949 where: bonds (distance) C4'-P energy: -85.241 bonds (distance) P-C4' energy: -119.653 flat angles C4'-P-C4' energy: -104.773 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -117.692 Dist. restrs. and SS energy: 20.068 (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: 4 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -1552.759892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.759892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.522528 (E_RNA) where: Base-Base interactions energy: -1135.041 where: short stacking energy: -476.969 Base-Backbone interact. energy: -2.293 local terms energy: -430.187835 where: bonds (distance) C4'-P energy: -75.891 bonds (distance) P-C4' energy: -91.879 flat angles C4'-P-C4' energy: -105.647 flat angles P-C4'-P energy: -46.036 tors. eta vs tors. theta energy: -110.735 Dist. restrs. and SS energy: 14.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -1397.063999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.063999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.248120 (E_RNA) where: Base-Base interactions energy: -995.469 where: short stacking energy: -424.297 Base-Backbone interact. energy: -0.218 local terms energy: -423.561082 where: bonds (distance) C4'-P energy: -84.199 bonds (distance) P-C4' energy: -88.561 flat angles C4'-P-C4' energy: -97.569 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -96.021 Dist. restrs. and SS energy: 22.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1324.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.896374 (E_RNA) where: Base-Base interactions energy: -956.584 where: short stacking energy: -399.932 Base-Backbone interact. energy: 0.459 local terms energy: -391.771480 where: bonds (distance) C4'-P energy: -68.595 bonds (distance) P-C4' energy: -102.848 flat angles C4'-P-C4' energy: -84.851 flat angles P-C4'-P energy: -49.454 tors. eta vs tors. theta energy: -86.023 Dist. restrs. and SS energy: 23.542 (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: 442 Temperature: 0.900000 Total energy: -2057.848319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.848319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.890097 (E_RNA) where: Base-Base interactions energy: -1465.266 where: short stacking energy: -617.031 Base-Backbone interact. energy: -3.640 local terms energy: -591.984209 where: bonds (distance) C4'-P energy: -108.380 bonds (distance) P-C4' energy: -108.633 flat angles C4'-P-C4' energy: -124.221 flat angles P-C4'-P energy: -88.498 tors. eta vs tors. theta energy: -162.252 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -1990.534060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.534060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.908874 (E_RNA) where: Base-Base interactions energy: -1432.497 where: short stacking energy: -590.570 Base-Backbone interact. energy: -1.543 local terms energy: -566.868970 where: bonds (distance) C4'-P energy: -101.712 bonds (distance) P-C4' energy: -112.750 flat angles C4'-P-C4' energy: -117.699 flat angles P-C4'-P energy: -88.929 tors. eta vs tors. theta energy: -145.779 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -1871.636049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.636049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.319624 (E_RNA) where: Base-Base interactions energy: -1357.651 where: short stacking energy: -533.304 Base-Backbone interact. energy: 2.728 local terms energy: -528.396119 where: bonds (distance) C4'-P energy: -102.415 bonds (distance) P-C4' energy: -107.899 flat angles C4'-P-C4' energy: -113.698 flat angles P-C4'-P energy: -78.574 tors. eta vs tors. theta energy: -125.810 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -1798.498927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.498927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.211805 (E_RNA) where: Base-Base interactions energy: -1289.176 where: short stacking energy: -540.632 Base-Backbone interact. energy: 0.218 local terms energy: -521.253979 where: bonds (distance) C4'-P energy: -96.590 bonds (distance) P-C4' energy: -108.840 flat angles C4'-P-C4' energy: -103.322 flat angles P-C4'-P energy: -82.267 tors. eta vs tors. theta energy: -130.235 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -1634.779543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.779543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.503430 (E_RNA) where: Base-Base interactions energy: -1157.176 where: short stacking energy: -506.337 Base-Backbone interact. energy: 2.485 local terms energy: -499.812318 where: bonds (distance) C4'-P energy: -100.145 bonds (distance) P-C4' energy: -102.919 flat angles C4'-P-C4' energy: -103.106 flat angles P-C4'-P energy: -70.679 tors. eta vs tors. theta energy: -122.963 Dist. restrs. and SS energy: 19.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -1537.787755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.787755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.041759 (E_RNA) where: Base-Base interactions energy: -1116.770 where: short stacking energy: -453.833 Base-Backbone interact. energy: 0.903 local terms energy: -432.175378 where: bonds (distance) C4'-P energy: -72.620 bonds (distance) P-C4' energy: -94.211 flat angles C4'-P-C4' energy: -104.124 flat angles P-C4'-P energy: -55.815 tors. eta vs tors. theta energy: -105.405 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -1391.957541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.957541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.120436 (E_RNA) where: Base-Base interactions energy: -989.562 where: short stacking energy: -407.284 Base-Backbone interact. energy: 3.454 local terms energy: -425.012538 where: bonds (distance) C4'-P energy: -87.141 bonds (distance) P-C4' energy: -90.122 flat angles C4'-P-C4' energy: -95.072 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -93.477 Dist. restrs. and SS energy: 19.163 (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: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1265.421124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.421124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.951549 (E_RNA) where: Base-Base interactions energy: -892.207 where: short stacking energy: -368.244 Base-Backbone interact. energy: 5.471 local terms energy: -404.215057 where: bonds (distance) C4'-P energy: -81.959 bonds (distance) P-C4' energy: -102.131 flat angles C4'-P-C4' energy: -81.918 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -85.855 Dist. restrs. and SS energy: 25.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2047.595934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.595934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.217781 (E_RNA) where: Base-Base interactions energy: -1455.046 where: short stacking energy: -613.653 Base-Backbone interact. energy: -2.514 local terms energy: -593.657987 where: bonds (distance) C4'-P energy: -111.691 bonds (distance) P-C4' energy: -110.669 flat angles C4'-P-C4' energy: -123.628 flat angles P-C4'-P energy: -90.235 tors. eta vs tors. theta energy: -157.435 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -1985.119099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.119099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.103501 (E_RNA) where: Base-Base interactions energy: -1425.156 where: short stacking energy: -572.329 Base-Backbone interact. energy: -4.562 local terms energy: -564.385483 where: bonds (distance) C4'-P energy: -105.144 bonds (distance) P-C4' energy: -105.529 flat angles C4'-P-C4' energy: -121.728 flat angles P-C4'-P energy: -80.609 tors. eta vs tors. theta energy: -151.376 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -1900.999994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.999994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.314845 (E_RNA) where: Base-Base interactions energy: -1385.963 where: short stacking energy: -539.856 Base-Backbone interact. energy: -0.865 local terms energy: -525.487167 where: bonds (distance) C4'-P energy: -106.079 bonds (distance) P-C4' energy: -101.684 flat angles C4'-P-C4' energy: -119.921 flat angles P-C4'-P energy: -72.471 tors. eta vs tors. theta energy: -125.333 Dist. restrs. and SS energy: 11.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -1850.628194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.628194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.327096 (E_RNA) where: Base-Base interactions energy: -1304.745 where: short stacking energy: -542.567 Base-Backbone interact. energy: -1.370 local terms energy: -560.211689 where: bonds (distance) C4'-P energy: -101.942 bonds (distance) P-C4' energy: -103.123 flat angles C4'-P-C4' energy: -120.684 flat angles P-C4'-P energy: -91.566 tors. eta vs tors. theta energy: -142.896 Dist. restrs. and SS energy: 15.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -1656.693414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.693414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.420368 (E_RNA) where: Base-Base interactions energy: -1172.377 where: short stacking energy: -504.846 Base-Backbone interact. energy: -1.266 local terms energy: -502.777554 where: bonds (distance) C4'-P energy: -104.015 bonds (distance) P-C4' energy: -97.048 flat angles C4'-P-C4' energy: -106.239 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -123.538 Dist. restrs. and SS energy: 19.727 (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: 4 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -1549.799247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.799247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.648110 (E_RNA) where: Base-Base interactions energy: -1126.228 where: short stacking energy: -462.327 Base-Backbone interact. energy: 6.323 local terms energy: -447.743063 where: bonds (distance) C4'-P energy: -90.009 bonds (distance) P-C4' energy: -98.083 flat angles C4'-P-C4' energy: -104.807 flat angles P-C4'-P energy: -55.434 tors. eta vs tors. theta energy: -99.411 Dist. restrs. and SS energy: 17.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -1375.824660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.824660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.796004 (E_RNA) where: Base-Base interactions energy: -950.068 where: short stacking energy: -399.333 Base-Backbone interact. energy: -1.091 local terms energy: -444.636747 where: bonds (distance) C4'-P energy: -100.205 bonds (distance) P-C4' energy: -91.937 flat angles C4'-P-C4' energy: -93.684 flat angles P-C4'-P energy: -58.808 tors. eta vs tors. theta energy: -100.002 Dist. restrs. and SS energy: 19.971 (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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1246.583539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.583539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.815725 (E_RNA) where: Base-Base interactions energy: -902.422 where: short stacking energy: -374.546 Base-Backbone interact. energy: 3.717 local terms energy: -378.110977 where: bonds (distance) C4'-P energy: -80.329 bonds (distance) P-C4' energy: -90.336 flat angles C4'-P-C4' energy: -80.233 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -78.096 Dist. restrs. and SS energy: 30.232 (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: 444 Temperature: 0.900000 Total energy: -2047.084328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.084328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.249918 (E_RNA) where: Base-Base interactions energy: -1479.082 where: short stacking energy: -618.526 Base-Backbone interact. energy: -2.367 local terms energy: -568.800538 where: bonds (distance) C4'-P energy: -105.438 bonds (distance) P-C4' energy: -109.361 flat angles C4'-P-C4' energy: -120.516 flat angles P-C4'-P energy: -83.792 tors. eta vs tors. theta energy: -149.693 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -1972.609962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.609962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.339099 (E_RNA) where: Base-Base interactions energy: -1423.994 where: short stacking energy: -592.458 Base-Backbone interact. energy: -2.028 local terms energy: -553.316759 where: bonds (distance) C4'-P energy: -99.097 bonds (distance) P-C4' energy: -106.122 flat angles C4'-P-C4' energy: -116.052 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: -153.602 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -1870.969047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.969047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.894283 (E_RNA) where: Base-Base interactions energy: -1364.553 where: short stacking energy: -539.384 Base-Backbone interact. energy: -1.218 local terms energy: -516.123063 where: bonds (distance) C4'-P energy: -103.803 bonds (distance) P-C4' energy: -99.527 flat angles C4'-P-C4' energy: -118.053 flat angles P-C4'-P energy: -69.543 tors. eta vs tors. theta energy: -125.197 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: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -1823.714496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.714496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.975379 (E_RNA) where: Base-Base interactions energy: -1317.286 where: short stacking energy: -553.686 Base-Backbone interact. energy: -2.252 local terms energy: -514.437485 where: bonds (distance) C4'-P energy: -83.493 bonds (distance) P-C4' energy: -102.382 flat angles C4'-P-C4' energy: -114.297 flat angles P-C4'-P energy: -78.624 tors. eta vs tors. theta energy: -135.641 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -1615.434777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.434777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.583832 (E_RNA) where: Base-Base interactions energy: -1162.682 where: short stacking energy: -464.866 Base-Backbone interact. energy: -1.115 local terms energy: -470.787306 where: bonds (distance) C4'-P energy: -90.108 bonds (distance) P-C4' energy: -90.280 flat angles C4'-P-C4' energy: -111.471 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -123.001 Dist. restrs. and SS energy: 19.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -1546.915228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.915228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.634782 (E_RNA) where: Base-Base interactions energy: -1107.293 where: short stacking energy: -444.027 Base-Backbone interact. energy: -3.368 local terms energy: -451.973783 where: bonds (distance) C4'-P energy: -79.345 bonds (distance) P-C4' energy: -98.371 flat angles C4'-P-C4' energy: -96.316 flat angles P-C4'-P energy: -73.007 tors. eta vs tors. theta energy: -104.934 Dist. restrs. and SS energy: 15.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -1424.769365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.769365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.447185 (E_RNA) where: Base-Base interactions energy: -1001.219 where: short stacking energy: -417.856 Base-Backbone interact. energy: -2.942 local terms energy: -433.286715 where: bonds (distance) C4'-P energy: -87.383 bonds (distance) P-C4' energy: -90.251 flat angles C4'-P-C4' energy: -93.254 flat angles P-C4'-P energy: -71.070 tors. eta vs tors. theta energy: -91.329 Dist. restrs. and SS energy: 12.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1243.932946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.932946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.647818 (E_RNA) where: Base-Base interactions energy: -883.944 where: short stacking energy: -367.331 Base-Backbone interact. energy: 2.183 local terms energy: -383.886591 where: bonds (distance) C4'-P energy: -72.025 bonds (distance) P-C4' energy: -83.751 flat angles C4'-P-C4' energy: -87.106 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -83.681 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2052.889592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.889592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.139204 (E_RNA) where: Base-Base interactions energy: -1466.830 where: short stacking energy: -607.518 Base-Backbone interact. energy: -0.922 local terms energy: -588.387512 where: bonds (distance) C4'-P energy: -112.733 bonds (distance) P-C4' energy: -115.772 flat angles C4'-P-C4' energy: -119.187 flat angles P-C4'-P energy: -82.047 tors. eta vs tors. theta energy: -158.650 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: 445 Temperature: 0.964286 Total energy: -1964.427183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.427183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.805249 (E_RNA) where: Base-Base interactions energy: -1416.437 where: short stacking energy: -589.430 Base-Backbone interact. energy: -2.107 local terms energy: -554.261276 where: bonds (distance) C4'-P energy: -92.862 bonds (distance) P-C4' energy: -119.704 flat angles C4'-P-C4' energy: -116.961 flat angles P-C4'-P energy: -77.598 tors. eta vs tors. theta energy: -147.137 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: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -1916.757152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.757152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.169983 (E_RNA) where: Base-Base interactions energy: -1380.828 where: short stacking energy: -576.923 Base-Backbone interact. energy: 1.017 local terms energy: -552.358518 where: bonds (distance) C4'-P energy: -101.518 bonds (distance) P-C4' energy: -115.255 flat angles C4'-P-C4' energy: -120.687 flat angles P-C4'-P energy: -75.652 tors. eta vs tors. theta energy: -139.246 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: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -1824.954696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.954696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.249567 (E_RNA) where: Base-Base interactions energy: -1326.127 where: short stacking energy: -551.691 Base-Backbone interact. energy: -1.683 local terms energy: -510.439638 where: bonds (distance) C4'-P energy: -94.775 bonds (distance) P-C4' energy: -105.233 flat angles C4'-P-C4' energy: -111.362 flat angles P-C4'-P energy: -62.207 tors. eta vs tors. theta energy: -136.862 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -1611.136964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.136964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.766210 (E_RNA) where: Base-Base interactions energy: -1132.963 where: short stacking energy: -477.623 Base-Backbone interact. energy: -0.135 local terms energy: -494.667987 where: bonds (distance) C4'-P energy: -104.119 bonds (distance) P-C4' energy: -96.737 flat angles C4'-P-C4' energy: -111.643 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -119.188 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -1589.283686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.283686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.370943 (E_RNA) where: Base-Base interactions energy: -1150.979 where: short stacking energy: -487.932 Base-Backbone interact. energy: 6.476 local terms energy: -454.867416 where: bonds (distance) C4'-P energy: -94.984 bonds (distance) P-C4' energy: -94.974 flat angles C4'-P-C4' energy: -104.455 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -112.450 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -1452.573294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.573294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.946324 (E_RNA) where: Base-Base interactions energy: -1044.879 where: short stacking energy: -425.327 Base-Backbone interact. energy: -2.533 local terms energy: -417.534435 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -83.044 flat angles C4'-P-C4' energy: -103.238 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -95.027 Dist. restrs. and SS energy: 12.373 (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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1277.444221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.444221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.988920 (E_RNA) where: Base-Base interactions energy: -908.633 where: short stacking energy: -359.208 Base-Backbone interact. energy: 1.154 local terms energy: -386.509812 where: bonds (distance) C4'-P energy: -73.879 bonds (distance) P-C4' energy: -86.379 flat angles C4'-P-C4' energy: -88.986 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -82.027 Dist. restrs. and SS energy: 16.545 (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: 446 Temperature: 0.900000 Total energy: -2071.081337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.081337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.450763 (E_RNA) where: Base-Base interactions energy: -1479.042 where: short stacking energy: -629.179 Base-Backbone interact. energy: -1.170 local terms energy: -596.238883 where: bonds (distance) C4'-P energy: -117.043 bonds (distance) P-C4' energy: -119.433 flat angles C4'-P-C4' energy: -121.715 flat angles P-C4'-P energy: -83.100 tors. eta vs tors. theta energy: -154.948 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: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -1962.916072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.916072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.160319 (E_RNA) where: Base-Base interactions energy: -1403.697 where: short stacking energy: -594.064 Base-Backbone interact. energy: -3.024 local terms energy: -565.440152 where: bonds (distance) C4'-P energy: -108.487 bonds (distance) P-C4' energy: -115.510 flat angles C4'-P-C4' energy: -131.606 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -143.762 Dist. restrs. and SS energy: 9.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -1865.862078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.862078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.375152 (E_RNA) where: Base-Base interactions energy: -1343.764 where: short stacking energy: -541.547 Base-Backbone interact. energy: 1.118 local terms energy: -534.729112 where: bonds (distance) C4'-P energy: -103.972 bonds (distance) P-C4' energy: -111.082 flat angles C4'-P-C4' energy: -122.339 flat angles P-C4'-P energy: -64.672 tors. eta vs tors. theta energy: -132.664 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: 8 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -1846.474619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.474619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.744072 (E_RNA) where: Base-Base interactions energy: -1313.657 where: short stacking energy: -546.991 Base-Backbone interact. energy: 0.893 local terms energy: -546.980856 where: bonds (distance) C4'-P energy: -100.192 bonds (distance) P-C4' energy: -103.301 flat angles C4'-P-C4' energy: -127.788 flat angles P-C4'-P energy: -70.580 tors. eta vs tors. theta energy: -145.119 Dist. restrs. and SS energy: 13.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -1574.755861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.755861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.004119 (E_RNA) where: Base-Base interactions energy: -1131.281 where: short stacking energy: -464.657 Base-Backbone interact. energy: -2.664 local terms energy: -456.059463 where: bonds (distance) C4'-P energy: -94.610 bonds (distance) P-C4' energy: -94.313 flat angles C4'-P-C4' energy: -101.765 flat angles P-C4'-P energy: -58.275 tors. eta vs tors. theta energy: -107.095 Dist. restrs. and SS energy: 15.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -1569.198682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.198682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.728205 (E_RNA) where: Base-Base interactions energy: -1124.858 where: short stacking energy: -456.406 Base-Backbone interact. energy: 13.315 local terms energy: -472.185231 where: bonds (distance) C4'-P energy: -101.360 bonds (distance) P-C4' energy: -109.760 flat angles C4'-P-C4' energy: -100.310 flat angles P-C4'-P energy: -65.612 tors. eta vs tors. theta energy: -95.143 Dist. restrs. and SS energy: 14.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -1450.855800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.855800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.321109 (E_RNA) where: Base-Base interactions energy: -1034.056 where: short stacking energy: -418.791 Base-Backbone interact. energy: 0.284 local terms energy: -431.549270 where: bonds (distance) C4'-P energy: -88.141 bonds (distance) P-C4' energy: -100.586 flat angles C4'-P-C4' energy: -87.378 flat angles P-C4'-P energy: -59.632 tors. eta vs tors. theta energy: -95.812 Dist. restrs. and SS energy: 14.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1252.730715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.730715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.394548 (E_RNA) where: Base-Base interactions energy: -906.850 where: short stacking energy: -380.537 Base-Backbone interact. energy: -0.178 local terms energy: -361.366937 where: bonds (distance) C4'-P energy: -90.632 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -91.831 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: 15.664 (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: 447 Temperature: 0.900000 Total energy: -2081.958498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.958498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.966924 (E_RNA) where: Base-Base interactions energy: -1488.186 where: short stacking energy: -627.368 Base-Backbone interact. energy: -2.095 local terms energy: -595.686081 where: bonds (distance) C4'-P energy: -113.483 bonds (distance) P-C4' energy: -104.933 flat angles C4'-P-C4' energy: -116.241 flat angles P-C4'-P energy: -93.558 tors. eta vs tors. theta energy: -167.471 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -1963.000941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.000941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.123464 (E_RNA) where: Base-Base interactions energy: -1425.824 where: short stacking energy: -588.389 Base-Backbone interact. energy: 1.458 local terms energy: -547.756983 where: bonds (distance) C4'-P energy: -96.324 bonds (distance) P-C4' energy: -102.526 flat angles C4'-P-C4' energy: -118.653 flat angles P-C4'-P energy: -79.477 tors. eta vs tors. theta energy: -150.777 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -1873.371571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.371571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.260951 (E_RNA) where: Base-Base interactions energy: -1391.030 where: short stacking energy: -578.581 Base-Backbone interact. energy: 6.900 local terms energy: -504.131098 where: bonds (distance) C4'-P energy: -94.284 bonds (distance) P-C4' energy: -101.168 flat angles C4'-P-C4' energy: -110.844 flat angles P-C4'-P energy: -61.599 tors. eta vs tors. theta energy: -136.236 Dist. restrs. and SS energy: 14.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -1851.900465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.900465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.255519 (E_RNA) where: Base-Base interactions energy: -1322.014 where: short stacking energy: -548.750 Base-Backbone interact. energy: -1.396 local terms energy: -538.845088 where: bonds (distance) C4'-P energy: -107.573 bonds (distance) P-C4' energy: -108.973 flat angles C4'-P-C4' energy: -110.759 flat angles P-C4'-P energy: -68.945 tors. eta vs tors. theta energy: -142.594 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -1604.003398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.003398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.329271 (E_RNA) where: Base-Base interactions energy: -1155.073 where: short stacking energy: -499.121 Base-Backbone interact. energy: -1.796 local terms energy: -463.460712 where: bonds (distance) C4'-P energy: -93.461 bonds (distance) P-C4' energy: -92.557 flat angles C4'-P-C4' energy: -91.889 flat angles P-C4'-P energy: -67.934 tors. eta vs tors. theta energy: -117.620 Dist. restrs. and SS energy: 16.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -1579.262904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.262904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.264974 (E_RNA) where: Base-Base interactions energy: -1146.829 where: short stacking energy: -487.980 Base-Backbone interact. energy: -1.678 local terms energy: -441.758541 where: bonds (distance) C4'-P energy: -82.912 bonds (distance) P-C4' energy: -84.193 flat angles C4'-P-C4' energy: -105.597 flat angles P-C4'-P energy: -55.438 tors. eta vs tors. theta energy: -113.619 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: 447 Temperature: 1.285714 Total energy: -1398.237348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.237348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.149146 (E_RNA) where: Base-Base interactions energy: -995.342 where: short stacking energy: -423.359 Base-Backbone interact. energy: 0.613 local terms energy: -418.419777 where: bonds (distance) C4'-P energy: -92.717 bonds (distance) P-C4' energy: -79.611 flat angles C4'-P-C4' energy: -96.842 flat angles P-C4'-P energy: -56.142 tors. eta vs tors. theta energy: -93.108 Dist. restrs. and SS energy: 14.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1285.744236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.744236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.833298 (E_RNA) where: Base-Base interactions energy: -903.810 where: short stacking energy: -396.394 Base-Backbone interact. energy: 0.536 local terms energy: -403.558553 where: bonds (distance) C4'-P energy: -89.180 bonds (distance) P-C4' energy: -89.542 flat angles C4'-P-C4' energy: -96.358 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: 21.089 (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: 448 Temperature: 0.900000 Total energy: -2064.359965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.359965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.248331 (E_RNA) where: Base-Base interactions energy: -1482.643 where: short stacking energy: -640.804 Base-Backbone interact. energy: -3.120 local terms energy: -582.485355 where: bonds (distance) C4'-P energy: -100.681 bonds (distance) P-C4' energy: -113.681 flat angles C4'-P-C4' energy: -126.619 flat angles P-C4'-P energy: -79.879 tors. eta vs tors. theta energy: -161.625 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -1991.356654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.356654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.841908 (E_RNA) where: Base-Base interactions energy: -1443.052 where: short stacking energy: -603.644 Base-Backbone interact. energy: 1.070 local terms energy: -556.860505 where: bonds (distance) C4'-P energy: -99.343 bonds (distance) P-C4' energy: -102.298 flat angles C4'-P-C4' energy: -119.261 flat angles P-C4'-P energy: -76.685 tors. eta vs tors. theta energy: -159.274 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -1878.153251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.153251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.609574 (E_RNA) where: Base-Base interactions energy: -1350.526 where: short stacking energy: -537.105 Base-Backbone interact. energy: -1.364 local terms energy: -536.719451 where: bonds (distance) C4'-P energy: -96.829 bonds (distance) P-C4' energy: -115.269 flat angles C4'-P-C4' energy: -117.322 flat angles P-C4'-P energy: -75.082 tors. eta vs tors. theta energy: -132.218 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: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -1834.689395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.689395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.788800 (E_RNA) where: Base-Base interactions energy: -1307.802 where: short stacking energy: -544.654 Base-Backbone interact. energy: -2.049 local terms energy: -536.937798 where: bonds (distance) C4'-P energy: -107.290 bonds (distance) P-C4' energy: -110.772 flat angles C4'-P-C4' energy: -107.733 flat angles P-C4'-P energy: -73.031 tors. eta vs tors. theta energy: -138.112 Dist. restrs. and SS energy: 12.099 (S_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: 448 Temperature: 1.157143 Total energy: -1604.491767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.491767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.479966 (E_RNA) where: Base-Base interactions energy: -1148.303 where: short stacking energy: -468.076 Base-Backbone interact. energy: -1.931 local terms energy: -466.245406 where: bonds (distance) C4'-P energy: -100.835 bonds (distance) P-C4' energy: -84.883 flat angles C4'-P-C4' energy: -107.763 flat angles P-C4'-P energy: -63.260 tors. eta vs tors. theta energy: -109.505 Dist. restrs. and SS energy: 11.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -1576.342063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.342063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.933982 (E_RNA) where: Base-Base interactions energy: -1122.116 where: short stacking energy: -495.582 Base-Backbone interact. energy: 1.977 local terms energy: -466.795122 where: bonds (distance) C4'-P energy: -88.889 bonds (distance) P-C4' energy: -83.454 flat angles C4'-P-C4' energy: -98.220 flat angles P-C4'-P energy: -78.600 tors. eta vs tors. theta energy: -117.632 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -1430.604423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.604423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.735017 (E_RNA) where: Base-Base interactions energy: -1042.612 where: short stacking energy: -452.206 Base-Backbone interact. energy: -0.698 local terms energy: -400.424433 where: bonds (distance) C4'-P energy: -72.676 bonds (distance) P-C4' energy: -73.130 flat angles C4'-P-C4' energy: -90.151 flat angles P-C4'-P energy: -62.814 tors. eta vs tors. theta energy: -101.653 Dist. restrs. and SS energy: 13.131 (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: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1279.765223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.765223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.424968 (E_RNA) where: Base-Base interactions energy: -910.901 where: short stacking energy: -357.522 Base-Backbone interact. energy: -0.103 local terms energy: -383.421510 where: bonds (distance) C4'-P energy: -59.197 bonds (distance) P-C4' energy: -85.477 flat angles C4'-P-C4' energy: -99.839 flat angles P-C4'-P energy: -59.326 tors. eta vs tors. theta energy: -79.583 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2079.333135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.333135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.807053 (E_RNA) where: Base-Base interactions energy: -1480.174 where: short stacking energy: -630.105 Base-Backbone interact. energy: -2.457 local terms energy: -599.175340 where: bonds (distance) C4'-P energy: -101.494 bonds (distance) P-C4' energy: -121.293 flat angles C4'-P-C4' energy: -122.483 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -167.172 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -1985.506993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.506993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.201909 (E_RNA) where: Base-Base interactions energy: -1454.022 where: short stacking energy: -598.628 Base-Backbone interact. energy: -0.594 local terms energy: -541.586525 where: bonds (distance) C4'-P energy: -98.408 bonds (distance) P-C4' energy: -98.192 flat angles C4'-P-C4' energy: -120.328 flat angles P-C4'-P energy: -71.046 tors. eta vs tors. theta energy: -153.613 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -1897.604002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.604002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.832340 (E_RNA) where: Base-Base interactions energy: -1359.066 where: short stacking energy: -544.107 Base-Backbone interact. energy: 1.255 local terms energy: -552.021885 where: bonds (distance) C4'-P energy: -107.201 bonds (distance) P-C4' energy: -115.433 flat angles C4'-P-C4' energy: -119.411 flat angles P-C4'-P energy: -75.041 tors. eta vs tors. theta energy: -134.936 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -1844.332973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.332973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.598801 (E_RNA) where: Base-Base interactions energy: -1319.762 where: short stacking energy: -553.268 Base-Backbone interact. energy: 2.704 local terms energy: -538.541296 where: bonds (distance) C4'-P energy: -93.377 bonds (distance) P-C4' energy: -103.729 flat angles C4'-P-C4' energy: -111.926 flat angles P-C4'-P energy: -84.287 tors. eta vs tors. theta energy: -145.222 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -1635.821281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.821281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.112041 (E_RNA) where: Base-Base interactions energy: -1158.250 where: short stacking energy: -484.723 Base-Backbone interact. energy: -0.062 local terms energy: -494.799505 where: bonds (distance) C4'-P energy: -95.366 bonds (distance) P-C4' energy: -101.268 flat angles C4'-P-C4' energy: -112.770 flat angles P-C4'-P energy: -67.928 tors. eta vs tors. theta energy: -117.468 Dist. restrs. and SS energy: 17.291 (S_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: 449 Temperature: 1.221429 Total energy: -1539.728270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.728270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.289084 (E_RNA) where: Base-Base interactions energy: -1115.810 where: short stacking energy: -456.939 Base-Backbone interact. energy: -3.904 local terms energy: -436.574543 where: bonds (distance) C4'-P energy: -78.464 bonds (distance) P-C4' energy: -99.349 flat angles C4'-P-C4' energy: -105.800 flat angles P-C4'-P energy: -45.452 tors. eta vs tors. theta energy: -107.509 Dist. restrs. and SS energy: 16.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -1429.841842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.841842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.963073 (E_RNA) where: Base-Base interactions energy: -1030.087 where: short stacking energy: -440.093 Base-Backbone interact. energy: -3.650 local terms energy: -408.226011 where: bonds (distance) C4'-P energy: -76.030 bonds (distance) P-C4' energy: -86.334 flat angles C4'-P-C4' energy: -91.876 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -98.294 Dist. restrs. and SS energy: 12.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1307.957609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.957609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.245036 (E_RNA) where: Base-Base interactions energy: -936.195 where: short stacking energy: -388.690 Base-Backbone interact. energy: 2.272 local terms energy: -396.321947 where: bonds (distance) C4'-P energy: -84.173 bonds (distance) P-C4' energy: -89.232 flat angles C4'-P-C4' energy: -99.314 flat angles P-C4'-P energy: -61.929 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 22.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2076.718382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.718382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.426798 (E_RNA) where: Base-Base interactions energy: -1482.634 where: short stacking energy: -643.579 Base-Backbone interact. energy: -1.476 local terms energy: -597.316658 where: bonds (distance) C4'-P energy: -111.429 bonds (distance) P-C4' energy: -112.208 flat angles C4'-P-C4' energy: -127.608 flat angles P-C4'-P energy: -77.358 tors. eta vs tors. theta energy: -168.714 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -1980.174503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.174503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.172614 (E_RNA) where: Base-Base interactions energy: -1432.640 where: short stacking energy: -589.305 Base-Backbone interact. energy: -3.410 local terms energy: -554.122881 where: bonds (distance) C4'-P energy: -112.096 bonds (distance) P-C4' energy: -101.507 flat angles C4'-P-C4' energy: -116.796 flat angles P-C4'-P energy: -72.249 tors. eta vs tors. theta energy: -151.475 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: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -1904.749127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.749127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.508777 (E_RNA) where: Base-Base interactions energy: -1359.901 where: short stacking energy: -571.461 Base-Backbone interact. energy: -1.235 local terms energy: -555.373396 where: bonds (distance) C4'-P energy: -104.154 bonds (distance) P-C4' energy: -107.474 flat angles C4'-P-C4' energy: -123.044 flat angles P-C4'-P energy: -74.455 tors. eta vs tors. theta energy: -146.247 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -1855.051427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.051427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.986849 (E_RNA) where: Base-Base interactions energy: -1357.244 where: short stacking energy: -570.737 Base-Backbone interact. energy: 1.095 local terms energy: -512.838172 where: bonds (distance) C4'-P energy: -95.440 bonds (distance) P-C4' energy: -94.187 flat angles C4'-P-C4' energy: -111.883 flat angles P-C4'-P energy: -62.511 tors. eta vs tors. theta energy: -148.817 Dist. restrs. and SS energy: 13.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -1610.305922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.305922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.765679 (E_RNA) where: Base-Base interactions energy: -1127.877 where: short stacking energy: -482.239 Base-Backbone interact. energy: -0.361 local terms energy: -498.527269 where: bonds (distance) C4'-P energy: -87.604 bonds (distance) P-C4' energy: -101.799 flat angles C4'-P-C4' energy: -115.713 flat angles P-C4'-P energy: -65.947 tors. eta vs tors. theta energy: -127.464 Dist. restrs. and SS energy: 16.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -1538.618624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.618624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.645297 (E_RNA) where: Base-Base interactions energy: -1103.642 where: short stacking energy: -439.940 Base-Backbone interact. energy: -1.497 local terms energy: -450.506380 where: bonds (distance) C4'-P energy: -101.368 bonds (distance) P-C4' energy: -89.632 flat angles C4'-P-C4' energy: -91.331 flat angles P-C4'-P energy: -76.338 tors. eta vs tors. theta energy: -91.838 Dist. restrs. and SS energy: 17.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -1419.712158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.712158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.183648 (E_RNA) where: Base-Base interactions energy: -1018.243 where: short stacking energy: -434.616 Base-Backbone interact. energy: -1.692 local terms energy: -416.248464 where: bonds (distance) C4'-P energy: -73.780 bonds (distance) P-C4' energy: -81.058 flat angles C4'-P-C4' energy: -112.150 flat angles P-C4'-P energy: -51.682 tors. eta vs tors. theta energy: -97.579 Dist. restrs. and SS energy: 16.471 (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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1269.994216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.994216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.551041 (E_RNA) where: Base-Base interactions energy: -937.517 where: short stacking energy: -371.215 Base-Backbone interact. energy: -0.226 local terms energy: -355.807704 where: bonds (distance) C4'-P energy: -63.701 bonds (distance) P-C4' energy: -89.082 flat angles C4'-P-C4' energy: -95.457 flat angles P-C4'-P energy: -41.170 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: 23.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2088.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.131900 (E_RNA) where: Base-Base interactions energy: -1483.464 where: short stacking energy: -631.048 Base-Backbone interact. energy: -2.353 local terms energy: -606.314633 where: bonds (distance) C4'-P energy: -113.517 bonds (distance) P-C4' energy: -108.599 flat angles C4'-P-C4' energy: -131.026 flat angles P-C4'-P energy: -85.488 tors. eta vs tors. theta energy: -167.685 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -1985.383824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.383824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.005512 (E_RNA) where: Base-Base interactions energy: -1425.440 where: short stacking energy: -580.999 Base-Backbone interact. energy: -2.936 local terms energy: -565.629585 where: bonds (distance) C4'-P energy: -107.455 bonds (distance) P-C4' energy: -109.917 flat angles C4'-P-C4' energy: -115.454 flat angles P-C4'-P energy: -84.207 tors. eta vs tors. theta energy: -148.597 Dist. restrs. and SS energy: 8.622 (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: 7 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -1901.968730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.968730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.741298 (E_RNA) where: Base-Base interactions energy: -1378.298 where: short stacking energy: -560.111 Base-Backbone interact. energy: -2.265 local terms energy: -533.178045 where: bonds (distance) C4'-P energy: -102.862 bonds (distance) P-C4' energy: -105.279 flat angles C4'-P-C4' energy: -115.948 flat angles P-C4'-P energy: -78.381 tors. eta vs tors. theta energy: -130.708 Dist. restrs. and SS energy: 11.773 (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: 8 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -1861.178389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.178389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.444174 (E_RNA) where: Base-Base interactions energy: -1335.078 where: short stacking energy: -558.122 Base-Backbone interact. energy: -3.912 local terms energy: -530.453611 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -106.677 flat angles C4'-P-C4' energy: -118.574 flat angles P-C4'-P energy: -65.741 tors. eta vs tors. theta energy: -152.301 Dist. restrs. and SS energy: 8.266 (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: 1 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -1572.054064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.054064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.438094 (E_RNA) where: Base-Base interactions energy: -1112.523 where: short stacking energy: -460.157 Base-Backbone interact. energy: -1.109 local terms energy: -482.806490 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -100.269 flat angles C4'-P-C4' energy: -107.200 flat angles P-C4'-P energy: -65.285 tors. eta vs tors. theta energy: -114.781 Dist. restrs. and SS energy: 24.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -1577.751173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.751173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.949261 (E_RNA) where: Base-Base interactions energy: -1144.043 where: short stacking energy: -503.641 Base-Backbone interact. energy: 0.020 local terms energy: -442.925778 where: bonds (distance) C4'-P energy: -84.855 bonds (distance) P-C4' energy: -79.527 flat angles C4'-P-C4' energy: -107.585 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -123.170 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -1390.703472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.703472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.468902 (E_RNA) where: Base-Base interactions energy: -980.073 where: short stacking energy: -383.917 Base-Backbone interact. energy: 2.109 local terms energy: -431.504701 where: bonds (distance) C4'-P energy: -96.133 bonds (distance) P-C4' energy: -90.949 flat angles C4'-P-C4' energy: -96.965 flat angles P-C4'-P energy: -65.902 tors. eta vs tors. theta energy: -81.556 Dist. restrs. and SS energy: 18.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1302.810703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.810703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.002625 (E_RNA) where: Base-Base interactions energy: -942.173 where: short stacking energy: -400.688 Base-Backbone interact. energy: -0.941 local terms energy: -386.889178 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -90.387 flat angles C4'-P-C4' energy: -102.086 flat angles P-C4'-P energy: -58.253 tors. eta vs tors. theta energy: -78.368 Dist. restrs. and SS energy: 27.192 (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: 452 Temperature: 0.900000 Total energy: -2086.002851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.002851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.314453 (E_RNA) where: Base-Base interactions energy: -1491.674 where: short stacking energy: -637.904 Base-Backbone interact. energy: 0.059 local terms energy: -597.699845 where: bonds (distance) C4'-P energy: -119.739 bonds (distance) P-C4' energy: -107.689 flat angles C4'-P-C4' energy: -124.448 flat angles P-C4'-P energy: -86.231 tors. eta vs tors. theta energy: -159.593 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -1970.620535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.620535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.508016 (E_RNA) where: Base-Base interactions energy: -1443.756 where: short stacking energy: -595.736 Base-Backbone interact. energy: -3.506 local terms energy: -534.246224 where: bonds (distance) C4'-P energy: -85.580 bonds (distance) P-C4' energy: -116.017 flat angles C4'-P-C4' energy: -109.158 flat angles P-C4'-P energy: -74.811 tors. eta vs tors. theta energy: -148.681 Dist. restrs. and SS energy: 10.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -1921.690390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.690390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.451216 (E_RNA) where: Base-Base interactions energy: -1407.230 where: short stacking energy: -581.818 Base-Backbone interact. energy: -0.719 local terms energy: -526.502702 where: bonds (distance) C4'-P energy: -104.698 bonds (distance) P-C4' energy: -102.127 flat angles C4'-P-C4' energy: -107.380 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -145.679 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: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -1853.152714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.152714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.315392 (E_RNA) where: Base-Base interactions energy: -1351.805 where: short stacking energy: -576.218 Base-Backbone interact. energy: -1.061 local terms energy: -512.448907 where: bonds (distance) C4'-P energy: -94.921 bonds (distance) P-C4' energy: -91.098 flat angles C4'-P-C4' energy: -114.669 flat angles P-C4'-P energy: -75.511 tors. eta vs tors. theta energy: -136.249 Dist. restrs. and SS energy: 12.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -1648.216921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.216921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.333598 (E_RNA) where: Base-Base interactions energy: -1193.883 where: short stacking energy: -522.215 Base-Backbone interact. energy: -1.601 local terms energy: -466.850287 where: bonds (distance) C4'-P energy: -92.765 bonds (distance) P-C4' energy: -84.871 flat angles C4'-P-C4' energy: -112.212 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -127.741 Dist. restrs. and SS energy: 14.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -1589.335797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.335797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.005347 (E_RNA) where: Base-Base interactions energy: -1154.186 where: short stacking energy: -474.873 Base-Backbone interact. energy: -4.491 local terms energy: -451.327951 where: bonds (distance) C4'-P energy: -95.263 bonds (distance) P-C4' energy: -71.648 flat angles C4'-P-C4' energy: -104.810 flat angles P-C4'-P energy: -66.718 tors. eta vs tors. theta energy: -112.888 Dist. restrs. and SS energy: 20.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -1350.132048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.132048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.098591 (E_RNA) where: Base-Base interactions energy: -966.642 where: short stacking energy: -390.534 Base-Backbone interact. energy: -3.696 local terms energy: -400.761183 where: bonds (distance) C4'-P energy: -84.434 bonds (distance) P-C4' energy: -92.037 flat angles C4'-P-C4' energy: -88.247 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -80.876 Dist. restrs. and SS energy: 20.967 (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: 452 Temperature: 1.350000 Total energy: -1263.304060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.304060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.656813 (E_RNA) where: Base-Base interactions energy: -920.603 where: short stacking energy: -383.101 Base-Backbone interact. energy: 5.192 local terms energy: -389.245690 where: bonds (distance) C4'-P energy: -81.220 bonds (distance) P-C4' energy: -92.337 flat angles C4'-P-C4' energy: -98.627 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 41.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2093.987538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.987538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.666767 (E_RNA) where: Base-Base interactions energy: -1490.339 where: short stacking energy: -624.696 Base-Backbone interact. energy: -3.228 local terms energy: -605.099905 where: bonds (distance) C4'-P energy: -113.381 bonds (distance) P-C4' energy: -108.614 flat angles C4'-P-C4' energy: -124.090 flat angles P-C4'-P energy: -94.693 tors. eta vs tors. theta energy: -164.322 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -1984.834102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.834102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.255041 (E_RNA) where: Base-Base interactions energy: -1430.342 where: short stacking energy: -573.919 Base-Backbone interact. energy: -0.891 local terms energy: -565.022390 where: bonds (distance) C4'-P energy: -120.145 bonds (distance) P-C4' energy: -95.811 flat angles C4'-P-C4' energy: -122.511 flat angles P-C4'-P energy: -86.148 tors. eta vs tors. theta energy: -140.408 Dist. restrs. and SS energy: 11.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -1956.403101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.403101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.622399 (E_RNA) where: Base-Base interactions energy: -1411.028 where: short stacking energy: -558.329 Base-Backbone interact. energy: -3.494 local terms energy: -551.100438 where: bonds (distance) C4'-P energy: -105.177 bonds (distance) P-C4' energy: -115.278 flat angles C4'-P-C4' energy: -115.657 flat angles P-C4'-P energy: -66.292 tors. eta vs tors. theta energy: -148.696 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -1841.880503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.880503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.393724 (E_RNA) where: Base-Base interactions energy: -1323.231 where: short stacking energy: -538.118 Base-Backbone interact. energy: -0.034 local terms energy: -530.129288 where: bonds (distance) C4'-P energy: -89.622 bonds (distance) P-C4' energy: -112.130 flat angles C4'-P-C4' energy: -112.832 flat angles P-C4'-P energy: -72.713 tors. eta vs tors. theta energy: -142.833 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -1652.265875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.265875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.163634 (E_RNA) where: Base-Base interactions energy: -1201.488 where: short stacking energy: -509.998 Base-Backbone interact. energy: 4.814 local terms energy: -469.489661 where: bonds (distance) C4'-P energy: -79.406 bonds (distance) P-C4' energy: -97.004 flat angles C4'-P-C4' energy: -103.209 flat angles P-C4'-P energy: -59.814 tors. eta vs tors. theta energy: -130.057 Dist. restrs. and SS energy: 13.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -1557.238803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.238803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.409264 (E_RNA) where: Base-Base interactions energy: -1121.551 where: short stacking energy: -461.746 Base-Backbone interact. energy: 0.943 local terms energy: -462.801470 where: bonds (distance) C4'-P energy: -92.430 bonds (distance) P-C4' energy: -92.871 flat angles C4'-P-C4' energy: -101.472 flat angles P-C4'-P energy: -73.229 tors. eta vs tors. theta energy: -102.798 Dist. restrs. and SS energy: 26.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -1353.113742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.113742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.536749 (E_RNA) where: Base-Base interactions energy: -980.421 where: short stacking energy: -415.966 Base-Backbone interact. energy: -1.123 local terms energy: -398.992749 where: bonds (distance) C4'-P energy: -79.627 bonds (distance) P-C4' energy: -85.848 flat angles C4'-P-C4' energy: -88.012 flat angles P-C4'-P energy: -56.314 tors. eta vs tors. theta energy: -89.191 Dist. restrs. and SS energy: 27.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1277.686827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.686827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.566243 (E_RNA) where: Base-Base interactions energy: -884.737 where: short stacking energy: -373.916 Base-Backbone interact. energy: 6.436 local terms energy: -429.265051 where: bonds (distance) C4'-P energy: -88.142 bonds (distance) P-C4' energy: -90.144 flat angles C4'-P-C4' energy: -94.034 flat angles P-C4'-P energy: -69.118 tors. eta vs tors. theta energy: -87.827 Dist. restrs. and SS energy: 29.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2093.441672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.441672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.956658 (E_RNA) where: Base-Base interactions energy: -1500.555 where: short stacking energy: -627.203 Base-Backbone interact. energy: -0.385 local terms energy: -598.016912 where: bonds (distance) C4'-P energy: -104.850 bonds (distance) P-C4' energy: -103.119 flat angles C4'-P-C4' energy: -127.248 flat angles P-C4'-P energy: -95.254 tors. eta vs tors. theta energy: -167.547 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -1981.870293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.870293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.304349 (E_RNA) where: Base-Base interactions energy: -1458.745 where: short stacking energy: -595.440 Base-Backbone interact. energy: -1.121 local terms energy: -532.438915 where: bonds (distance) C4'-P energy: -89.625 bonds (distance) P-C4' energy: -100.667 flat angles C4'-P-C4' energy: -118.719 flat angles P-C4'-P energy: -77.489 tors. eta vs tors. theta energy: -145.938 Dist. restrs. and SS energy: 10.434 (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: 5 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -1923.232971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.232971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.064445 (E_RNA) where: Base-Base interactions energy: -1393.050 where: short stacking energy: -558.184 Base-Backbone interact. energy: -4.276 local terms energy: -534.738298 where: bonds (distance) C4'-P energy: -98.554 bonds (distance) P-C4' energy: -102.015 flat angles C4'-P-C4' energy: -122.779 flat angles P-C4'-P energy: -73.538 tors. eta vs tors. theta energy: -137.853 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: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -1850.998408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.998408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.010298 (E_RNA) where: Base-Base interactions energy: -1364.877 where: short stacking energy: -539.942 Base-Backbone interact. energy: 1.406 local terms energy: -497.539658 where: bonds (distance) C4'-P energy: -89.465 bonds (distance) P-C4' energy: -93.528 flat angles C4'-P-C4' energy: -106.239 flat angles P-C4'-P energy: -72.964 tors. eta vs tors. theta energy: -135.344 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -1668.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.028745 (E_RNA) where: Base-Base interactions energy: -1177.726 where: short stacking energy: -496.880 Base-Backbone interact. energy: 4.387 local terms energy: -505.690023 where: bonds (distance) C4'-P energy: -92.470 bonds (distance) P-C4' energy: -104.681 flat angles C4'-P-C4' energy: -117.027 flat angles P-C4'-P energy: -71.701 tors. eta vs tors. theta energy: -119.811 Dist. restrs. and SS energy: 10.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -1541.595459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.595459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.809633 (E_RNA) where: Base-Base interactions energy: -1095.709 where: short stacking energy: -476.535 Base-Backbone interact. energy: 0.998 local terms energy: -467.098510 where: bonds (distance) C4'-P energy: -91.255 bonds (distance) P-C4' energy: -113.115 flat angles C4'-P-C4' energy: -104.686 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -107.665 Dist. restrs. and SS energy: 20.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -1329.575441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.575441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.085593 (E_RNA) where: Base-Base interactions energy: -949.961 where: short stacking energy: -362.851 Base-Backbone interact. energy: 0.011 local terms energy: -400.135224 where: bonds (distance) C4'-P energy: -91.321 bonds (distance) P-C4' energy: -96.076 flat angles C4'-P-C4' energy: -93.099 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -79.570 Dist. restrs. and SS energy: 20.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1300.216413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.216413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.793967 (E_RNA) where: Base-Base interactions energy: -925.905 where: short stacking energy: -368.368 Base-Backbone interact. energy: 3.219 local terms energy: -397.107627 where: bonds (distance) C4'-P energy: -79.421 bonds (distance) P-C4' energy: -94.716 flat angles C4'-P-C4' energy: -87.324 flat angles P-C4'-P energy: -65.440 tors. eta vs tors. theta energy: -70.206 Dist. restrs. and SS energy: 19.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2068.812581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.812581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.727849 (E_RNA) where: Base-Base interactions energy: -1495.888 where: short stacking energy: -644.667 Base-Backbone interact. energy: -0.070 local terms energy: -577.770462 where: bonds (distance) C4'-P energy: -104.292 bonds (distance) P-C4' energy: -102.723 flat angles C4'-P-C4' energy: -121.916 flat angles P-C4'-P energy: -85.060 tors. eta vs tors. theta energy: -163.779 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -1983.876701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.876701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.474656 (E_RNA) where: Base-Base interactions energy: -1434.262 where: short stacking energy: -593.067 Base-Backbone interact. energy: -1.231 local terms energy: -556.981358 where: bonds (distance) C4'-P energy: -116.681 bonds (distance) P-C4' energy: -103.771 flat angles C4'-P-C4' energy: -115.793 flat angles P-C4'-P energy: -76.325 tors. eta vs tors. theta energy: -144.411 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: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -1919.930228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.930228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.492408 (E_RNA) where: Base-Base interactions energy: -1395.984 where: short stacking energy: -560.080 Base-Backbone interact. energy: -1.614 local terms energy: -531.894417 where: bonds (distance) C4'-P energy: -102.560 bonds (distance) P-C4' energy: -109.199 flat angles C4'-P-C4' energy: -102.754 flat angles P-C4'-P energy: -67.935 tors. eta vs tors. theta energy: -149.446 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -1860.793671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.793671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.261622 (E_RNA) where: Base-Base interactions energy: -1346.734 where: short stacking energy: -537.170 Base-Backbone interact. energy: -1.240 local terms energy: -522.287185 where: bonds (distance) C4'-P energy: -104.836 bonds (distance) P-C4' energy: -101.176 flat angles C4'-P-C4' energy: -100.594 flat angles P-C4'-P energy: -73.203 tors. eta vs tors. theta energy: -142.478 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -1659.317971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.317971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.579346 (E_RNA) where: Base-Base interactions energy: -1176.816 where: short stacking energy: -473.576 Base-Backbone interact. energy: 8.957 local terms energy: -502.720097 where: bonds (distance) C4'-P energy: -90.302 bonds (distance) P-C4' energy: -106.367 flat angles C4'-P-C4' energy: -108.792 flat angles P-C4'-P energy: -80.007 tors. eta vs tors. theta energy: -117.252 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -1553.467184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.467184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.460789 (E_RNA) where: Base-Base interactions energy: -1141.324 where: short stacking energy: -489.150 Base-Backbone interact. energy: -2.241 local terms energy: -432.895575 where: bonds (distance) C4'-P energy: -80.366 bonds (distance) P-C4' energy: -93.679 flat angles C4'-P-C4' energy: -103.272 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -104.126 Dist. restrs. and SS energy: 22.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -1407.873779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.873779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.122691 (E_RNA) where: Base-Base interactions energy: -1010.111 where: short stacking energy: -432.873 Base-Backbone interact. energy: -2.084 local terms energy: -429.928287 where: bonds (distance) C4'-P energy: -79.959 bonds (distance) P-C4' energy: -85.441 flat angles C4'-P-C4' energy: -109.616 flat angles P-C4'-P energy: -61.467 tors. eta vs tors. theta energy: -93.446 Dist. restrs. and SS energy: 34.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1244.674850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.674850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.840371 (E_RNA) where: Base-Base interactions energy: -883.016 where: short stacking energy: -367.222 Base-Backbone interact. energy: -1.715 local terms energy: -379.109601 where: bonds (distance) C4'-P energy: -95.949 bonds (distance) P-C4' energy: -86.270 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -80.355 Dist. restrs. and SS energy: 19.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2071.251846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.251846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.255060 (E_RNA) where: Base-Base interactions energy: -1493.980 where: short stacking energy: -640.775 Base-Backbone interact. energy: -2.475 local terms energy: -580.800323 where: bonds (distance) C4'-P energy: -101.936 bonds (distance) P-C4' energy: -110.985 flat angles C4'-P-C4' energy: -119.869 flat angles P-C4'-P energy: -84.831 tors. eta vs tors. theta energy: -163.178 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: 7 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -1979.923087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.923087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.953147 (E_RNA) where: Base-Base interactions energy: -1455.002 where: short stacking energy: -585.090 Base-Backbone interact. energy: -0.057 local terms energy: -532.893861 where: bonds (distance) C4'-P energy: -96.737 bonds (distance) P-C4' energy: -118.973 flat angles C4'-P-C4' energy: -101.380 flat angles P-C4'-P energy: -75.050 tors. eta vs tors. theta energy: -140.753 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -1910.272682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.272682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.514803 (E_RNA) where: Base-Base interactions energy: -1389.112 where: short stacking energy: -582.313 Base-Backbone interact. energy: -3.332 local terms energy: -531.071235 where: bonds (distance) C4'-P energy: -84.835 bonds (distance) P-C4' energy: -116.793 flat angles C4'-P-C4' energy: -106.337 flat angles P-C4'-P energy: -76.675 tors. eta vs tors. theta energy: -146.431 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -1868.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.820121 (E_RNA) where: Base-Base interactions energy: -1354.687 where: short stacking energy: -566.462 Base-Backbone interact. energy: 0.352 local terms energy: -524.484772 where: bonds (distance) C4'-P energy: -96.808 bonds (distance) P-C4' energy: -102.157 flat angles C4'-P-C4' energy: -117.945 flat angles P-C4'-P energy: -65.160 tors. eta vs tors. theta energy: -142.414 Dist. restrs. and SS energy: 10.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -1677.374120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.374120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.254545 (E_RNA) where: Base-Base interactions energy: -1192.240 where: short stacking energy: -496.613 Base-Backbone interact. energy: -1.414 local terms energy: -496.599918 where: bonds (distance) C4'-P energy: -98.672 bonds (distance) P-C4' energy: -91.510 flat angles C4'-P-C4' energy: -111.887 flat angles P-C4'-P energy: -74.645 tors. eta vs tors. theta energy: -119.887 Dist. restrs. and SS energy: 12.880 (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: 1 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -1574.403778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.403778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.604021 (E_RNA) where: Base-Base interactions energy: -1113.204 where: short stacking energy: -437.984 Base-Backbone interact. energy: 0.707 local terms energy: -477.106664 where: bonds (distance) C4'-P energy: -84.328 bonds (distance) P-C4' energy: -94.633 flat angles C4'-P-C4' energy: -109.695 flat angles P-C4'-P energy: -74.710 tors. eta vs tors. theta energy: -113.741 Dist. restrs. and SS energy: 15.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -1353.121468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.121468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.899304 (E_RNA) where: Base-Base interactions energy: -981.915 where: short stacking energy: -415.519 Base-Backbone interact. energy: 3.382 local terms energy: -395.366485 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -97.816 flat angles C4'-P-C4' energy: -112.287 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 20.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1259.786733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.786733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.278998 (E_RNA) where: Base-Base interactions energy: -909.156 where: short stacking energy: -381.923 Base-Backbone interact. energy: -2.337 local terms energy: -371.786916 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -92.910 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -89.614 Dist. restrs. and SS energy: 23.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2068.269656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.269656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.226239 (E_RNA) where: Base-Base interactions energy: -1489.350 where: short stacking energy: -616.708 Base-Backbone interact. energy: -1.127 local terms energy: -582.749375 where: bonds (distance) C4'-P energy: -108.563 bonds (distance) P-C4' energy: -125.075 flat angles C4'-P-C4' energy: -110.219 flat angles P-C4'-P energy: -74.304 tors. eta vs tors. theta energy: -164.589 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -1969.879626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.879626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.499476 (E_RNA) where: Base-Base interactions energy: -1423.651 where: short stacking energy: -575.271 Base-Backbone interact. energy: -1.340 local terms energy: -554.508539 where: bonds (distance) C4'-P energy: -106.230 bonds (distance) P-C4' energy: -104.483 flat angles C4'-P-C4' energy: -122.474 flat angles P-C4'-P energy: -80.023 tors. eta vs tors. theta energy: -141.299 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -1935.862199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.862199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.020296 (E_RNA) where: Base-Base interactions energy: -1415.773 where: short stacking energy: -576.000 Base-Backbone interact. energy: -2.340 local terms energy: -529.906851 where: bonds (distance) C4'-P energy: -97.603 bonds (distance) P-C4' energy: -100.585 flat angles C4'-P-C4' energy: -125.137 flat angles P-C4'-P energy: -59.721 tors. eta vs tors. theta energy: -146.861 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -1854.444805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.444805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.699521 (E_RNA) where: Base-Base interactions energy: -1355.733 where: short stacking energy: -553.886 Base-Backbone interact. energy: -1.239 local terms energy: -505.727490 where: bonds (distance) C4'-P energy: -97.786 bonds (distance) P-C4' energy: -101.520 flat angles C4'-P-C4' energy: -93.392 flat angles P-C4'-P energy: -77.981 tors. eta vs tors. theta energy: -135.048 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: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -1654.632695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.632695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.460146 (E_RNA) where: Base-Base interactions energy: -1193.045 where: short stacking energy: -487.427 Base-Backbone interact. energy: 3.494 local terms energy: -474.909675 where: bonds (distance) C4'-P energy: -104.154 bonds (distance) P-C4' energy: -91.615 flat angles C4'-P-C4' energy: -94.220 flat angles P-C4'-P energy: -71.144 tors. eta vs tors. theta energy: -113.777 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -1592.603358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.603358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.583770 (E_RNA) where: Base-Base interactions energy: -1160.690 where: short stacking energy: -494.862 Base-Backbone interact. energy: -1.944 local terms energy: -447.949338 where: bonds (distance) C4'-P energy: -92.401 bonds (distance) P-C4' energy: -101.218 flat angles C4'-P-C4' energy: -95.344 flat angles P-C4'-P energy: -50.061 tors. eta vs tors. theta energy: -108.925 Dist. restrs. and SS energy: 17.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -1344.631001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.631001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.215696 (E_RNA) where: Base-Base interactions energy: -1004.333 where: short stacking energy: -404.147 Base-Backbone interact. energy: -0.028 local terms energy: -363.855581 where: bonds (distance) C4'-P energy: -79.394 bonds (distance) P-C4' energy: -65.675 flat angles C4'-P-C4' energy: -90.537 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -94.112 Dist. restrs. and SS energy: 23.585 (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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1275.691014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.691014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.341007 (E_RNA) where: Base-Base interactions energy: -899.125 where: short stacking energy: -383.454 Base-Backbone interact. energy: 0.267 local terms energy: -415.482652 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -94.800 flat angles C4'-P-C4' energy: -97.081 flat angles P-C4'-P energy: -67.812 tors. eta vs tors. theta energy: -81.265 Dist. restrs. and SS energy: 38.650 (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: 458 Temperature: 0.900000 Total energy: -2054.233977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.233977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.479114 (E_RNA) where: Base-Base interactions energy: -1468.442 where: short stacking energy: -610.167 Base-Backbone interact. energy: -0.441 local terms energy: -590.596417 where: bonds (distance) C4'-P energy: -111.984 bonds (distance) P-C4' energy: -112.228 flat angles C4'-P-C4' energy: -121.614 flat angles P-C4'-P energy: -85.560 tors. eta vs tors. theta energy: -159.210 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -1963.802618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.802618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.238533 (E_RNA) where: Base-Base interactions energy: -1412.931 where: short stacking energy: -588.286 Base-Backbone interact. energy: -1.844 local terms energy: -558.463657 where: bonds (distance) C4'-P energy: -106.336 bonds (distance) P-C4' energy: -113.251 flat angles C4'-P-C4' energy: -124.661 flat angles P-C4'-P energy: -72.621 tors. eta vs tors. theta energy: -141.594 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -1894.710883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.710883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.729239 (E_RNA) where: Base-Base interactions energy: -1364.597 where: short stacking energy: -565.344 Base-Backbone interact. energy: -1.467 local terms energy: -540.665290 where: bonds (distance) C4'-P energy: -98.624 bonds (distance) P-C4' energy: -117.494 flat angles C4'-P-C4' energy: -114.026 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -150.919 Dist. restrs. and SS energy: 12.018 (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: 458 Temperature: 1.092857 Total energy: -1833.631684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.631684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.961215 (E_RNA) where: Base-Base interactions energy: -1316.428 where: short stacking energy: -535.932 Base-Backbone interact. energy: -2.534 local terms energy: -525.999605 where: bonds (distance) C4'-P energy: -102.319 bonds (distance) P-C4' energy: -101.385 flat angles C4'-P-C4' energy: -113.256 flat angles P-C4'-P energy: -73.470 tors. eta vs tors. theta energy: -135.570 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -1701.814959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.814959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.222522 (E_RNA) where: Base-Base interactions energy: -1230.864 where: short stacking energy: -527.806 Base-Backbone interact. energy: -0.699 local terms energy: -483.659116 where: bonds (distance) C4'-P energy: -100.946 bonds (distance) P-C4' energy: -82.756 flat angles C4'-P-C4' energy: -111.872 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -128.642 Dist. restrs. and SS energy: 13.408 (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: 1 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -1574.930243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.930243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.087153 (E_RNA) where: Base-Base interactions energy: -1146.164 where: short stacking energy: -495.973 Base-Backbone interact. energy: 2.952 local terms energy: -451.875190 where: bonds (distance) C4'-P energy: -94.041 bonds (distance) P-C4' energy: -87.880 flat angles C4'-P-C4' energy: -109.961 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -114.360 Dist. restrs. and SS energy: 20.157 (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: 2 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -1394.754282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.754282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.070165 (E_RNA) where: Base-Base interactions energy: -1008.013 where: short stacking energy: -412.395 Base-Backbone interact. energy: -2.439 local terms energy: -398.618417 where: bonds (distance) C4'-P energy: -75.445 bonds (distance) P-C4' energy: -95.964 flat angles C4'-P-C4' energy: -85.538 flat angles P-C4'-P energy: -55.242 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 14.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1313.179268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.179268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.414121 (E_RNA) where: Base-Base interactions energy: -923.291 where: short stacking energy: -384.415 Base-Backbone interact. energy: 0.784 local terms energy: -401.907495 where: bonds (distance) C4'-P energy: -86.443 bonds (distance) P-C4' energy: -91.692 flat angles C4'-P-C4' energy: -80.231 flat angles P-C4'-P energy: -74.753 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2074.231753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.231753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.332090 (E_RNA) where: Base-Base interactions energy: -1473.359 where: short stacking energy: -633.587 Base-Backbone interact. energy: -4.445 local terms energy: -604.528521 where: bonds (distance) C4'-P energy: -115.592 bonds (distance) P-C4' energy: -107.762 flat angles C4'-P-C4' energy: -128.017 flat angles P-C4'-P energy: -96.207 tors. eta vs tors. theta energy: -156.950 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -1964.795723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.795723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.229442 (E_RNA) where: Base-Base interactions energy: -1436.119 where: short stacking energy: -587.752 Base-Backbone interact. energy: -2.514 local terms energy: -538.596849 where: bonds (distance) C4'-P energy: -109.609 bonds (distance) P-C4' energy: -106.887 flat angles C4'-P-C4' energy: -105.126 flat angles P-C4'-P energy: -72.765 tors. eta vs tors. theta energy: -144.209 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -1925.360969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.360969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.683175 (E_RNA) where: Base-Base interactions energy: -1382.248 where: short stacking energy: -559.056 Base-Backbone interact. energy: -2.425 local terms energy: -551.009984 where: bonds (distance) C4'-P energy: -101.348 bonds (distance) P-C4' energy: -109.272 flat angles C4'-P-C4' energy: -120.578 flat angles P-C4'-P energy: -77.969 tors. eta vs tors. theta energy: -141.843 Dist. restrs. and SS energy: 10.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -1889.803869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.803869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.662678 (E_RNA) where: Base-Base interactions energy: -1365.956 where: short stacking energy: -562.198 Base-Backbone interact. energy: -1.580 local terms energy: -531.125961 where: bonds (distance) C4'-P energy: -88.287 bonds (distance) P-C4' energy: -109.661 flat angles C4'-P-C4' energy: -111.034 flat angles P-C4'-P energy: -78.867 tors. eta vs tors. theta energy: -143.276 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -1628.828488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.828488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.204510 (E_RNA) where: Base-Base interactions energy: -1180.902 where: short stacking energy: -488.218 Base-Backbone interact. energy: 0.628 local terms energy: -464.931498 where: bonds (distance) C4'-P energy: -78.600 bonds (distance) P-C4' energy: -102.094 flat angles C4'-P-C4' energy: -109.587 flat angles P-C4'-P energy: -56.330 tors. eta vs tors. theta energy: -118.321 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: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -1553.839280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.839280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.573877 (E_RNA) where: Base-Base interactions energy: -1135.823 where: short stacking energy: -465.312 Base-Backbone interact. energy: -0.274 local terms energy: -436.476844 where: bonds (distance) C4'-P energy: -84.684 bonds (distance) P-C4' energy: -84.507 flat angles C4'-P-C4' energy: -105.986 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -109.529 Dist. restrs. and SS energy: 18.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -1428.551048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.551048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.256650 (E_RNA) where: Base-Base interactions energy: -1044.208 where: short stacking energy: -420.150 Base-Backbone interact. energy: -1.592 local terms energy: -396.456366 where: bonds (distance) C4'-P energy: -81.517 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -52.709 tors. eta vs tors. theta energy: -103.690 Dist. restrs. and SS energy: 13.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1267.142960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.142960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.608912 (E_RNA) where: Base-Base interactions energy: -894.987 where: short stacking energy: -341.057 Base-Backbone interact. energy: 2.476 local terms energy: -391.097790 where: bonds (distance) C4'-P energy: -101.122 bonds (distance) P-C4' energy: -91.275 flat angles C4'-P-C4' energy: -98.892 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 16.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2087.498956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.498956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.597672 (E_RNA) where: Base-Base interactions energy: -1489.863 where: short stacking energy: -633.919 Base-Backbone interact. energy: -1.298 local terms energy: -601.436543 where: bonds (distance) C4'-P energy: -110.112 bonds (distance) P-C4' energy: -128.033 flat angles C4'-P-C4' energy: -123.246 flat angles P-C4'-P energy: -79.014 tors. eta vs tors. theta energy: -161.032 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -1979.908816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.908816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.538342 (E_RNA) where: Base-Base interactions energy: -1437.466 where: short stacking energy: -590.997 Base-Backbone interact. energy: -2.250 local terms energy: -549.822639 where: bonds (distance) C4'-P energy: -93.062 bonds (distance) P-C4' energy: -114.717 flat angles C4'-P-C4' energy: -125.229 flat angles P-C4'-P energy: -82.489 tors. eta vs tors. theta energy: -134.326 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -1915.391749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.391749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.589057 (E_RNA) where: Base-Base interactions energy: -1372.291 where: short stacking energy: -577.535 Base-Backbone interact. energy: 0.280 local terms energy: -552.578081 where: bonds (distance) C4'-P energy: -107.504 bonds (distance) P-C4' energy: -107.943 flat angles C4'-P-C4' energy: -119.328 flat angles P-C4'-P energy: -76.227 tors. eta vs tors. theta energy: -141.575 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -1881.085681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.085681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.887884 (E_RNA) where: Base-Base interactions energy: -1365.320 where: short stacking energy: -546.062 Base-Backbone interact. energy: 2.027 local terms energy: -524.594896 where: bonds (distance) C4'-P energy: -110.425 bonds (distance) P-C4' energy: -94.637 flat angles C4'-P-C4' energy: -109.135 flat angles P-C4'-P energy: -73.316 tors. eta vs tors. theta energy: -137.082 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -1634.569278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.569278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.702442 (E_RNA) where: Base-Base interactions energy: -1161.825 where: short stacking energy: -474.789 Base-Backbone interact. energy: -4.204 local terms energy: -481.673900 where: bonds (distance) C4'-P energy: -97.489 bonds (distance) P-C4' energy: -94.945 flat angles C4'-P-C4' energy: -108.928 flat angles P-C4'-P energy: -71.050 tors. eta vs tors. theta energy: -109.261 Dist. restrs. and SS energy: 13.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -1594.987087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.987087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.644482 (E_RNA) where: Base-Base interactions energy: -1154.541 where: short stacking energy: -455.463 Base-Backbone interact. energy: -2.707 local terms energy: -452.395752 where: bonds (distance) C4'-P energy: -88.517 bonds (distance) P-C4' energy: -94.607 flat angles C4'-P-C4' energy: -97.567 flat angles P-C4'-P energy: -58.318 tors. eta vs tors. theta energy: -113.385 Dist. restrs. and SS energy: 14.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -1456.515179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.515179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.698963 (E_RNA) where: Base-Base interactions energy: -1036.507 where: short stacking energy: -431.501 Base-Backbone interact. energy: -0.738 local terms energy: -429.454023 where: bonds (distance) C4'-P energy: -94.719 bonds (distance) P-C4' energy: -95.645 flat angles C4'-P-C4' energy: -103.026 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -90.703 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: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1249.451728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.451728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.594286 (E_RNA) where: Base-Base interactions energy: -922.825 where: short stacking energy: -384.751 Base-Backbone interact. energy: 7.055 local terms energy: -354.825003 where: bonds (distance) C4'-P energy: -82.521 bonds (distance) P-C4' energy: -75.214 flat angles C4'-P-C4' energy: -90.772 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -73.248 Dist. restrs. and SS energy: 21.143 (S_DIST_RNA) chem. 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: -2063.199975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.199975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.367966 (E_RNA) where: Base-Base interactions energy: -1476.479 where: short stacking energy: -603.445 Base-Backbone interact. energy: 0.181 local terms energy: -592.070129 where: bonds (distance) C4'-P energy: -109.244 bonds (distance) P-C4' energy: -112.770 flat angles C4'-P-C4' energy: -126.034 flat angles P-C4'-P energy: -89.126 tors. eta vs tors. theta energy: -154.895 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -1986.437732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.912648 (E_RNA) where: Base-Base interactions energy: -1453.730 where: short stacking energy: -610.265 Base-Backbone interact. energy: -2.433 local terms energy: -543.749201 where: bonds (distance) C4'-P energy: -102.180 bonds (distance) P-C4' energy: -101.346 flat angles C4'-P-C4' energy: -129.236 flat angles P-C4'-P energy: -67.876 tors. eta vs tors. theta energy: -143.111 Dist. restrs. and SS energy: 13.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -1879.279171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.279171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.899045 (E_RNA) where: Base-Base interactions energy: -1371.516 where: short stacking energy: -567.077 Base-Backbone interact. energy: -0.630 local terms energy: -520.752859 where: bonds (distance) C4'-P energy: -98.829 bonds (distance) P-C4' energy: -97.710 flat angles C4'-P-C4' energy: -110.157 flat angles P-C4'-P energy: -66.365 tors. eta vs tors. theta energy: -147.693 Dist. restrs. and SS energy: 13.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -1884.446990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.446990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.552280 (E_RNA) where: Base-Base interactions energy: -1353.909 where: short stacking energy: -562.621 Base-Backbone interact. energy: -0.160 local terms energy: -539.482735 where: bonds (distance) C4'-P energy: -107.586 bonds (distance) P-C4' energy: -105.451 flat angles C4'-P-C4' energy: -113.003 flat angles P-C4'-P energy: -76.845 tors. eta vs tors. theta energy: -136.598 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -1588.967614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.967614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.505122 (E_RNA) where: Base-Base interactions energy: -1128.739 where: short stacking energy: -459.061 Base-Backbone interact. energy: -0.980 local terms energy: -471.786262 where: bonds (distance) C4'-P energy: -94.064 bonds (distance) P-C4' energy: -93.141 flat angles C4'-P-C4' energy: -103.679 flat angles P-C4'-P energy: -72.331 tors. eta vs tors. theta energy: -108.571 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -1565.958621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.958621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.168149 (E_RNA) where: Base-Base interactions energy: -1131.602 where: short stacking energy: -460.097 Base-Backbone interact. energy: -1.588 local terms energy: -450.978164 where: bonds (distance) C4'-P energy: -92.014 bonds (distance) P-C4' energy: -94.319 flat angles C4'-P-C4' energy: -95.810 flat angles P-C4'-P energy: -59.545 tors. eta vs tors. theta energy: -109.290 Dist. restrs. and SS energy: 18.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -1430.051931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.051931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.900301 (E_RNA) where: Base-Base interactions energy: -1034.442 where: short stacking energy: -431.423 Base-Backbone interact. energy: 0.065 local terms energy: -414.523444 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -96.800 flat angles C4'-P-C4' energy: -82.821 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -94.760 Dist. restrs. and SS energy: 18.848 (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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1267.012231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.012231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.487221 (E_RNA) where: Base-Base interactions energy: -913.825 where: short stacking energy: -372.650 Base-Backbone interact. energy: 4.787 local terms energy: -380.449117 where: bonds (distance) C4'-P energy: -82.727 bonds (distance) P-C4' energy: -87.565 flat angles C4'-P-C4' energy: -83.629 flat angles P-C4'-P energy: -48.015 tors. eta vs tors. theta energy: -78.514 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2100.137704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.137704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.263638 (E_RNA) where: Base-Base interactions energy: -1514.689 where: short stacking energy: -624.128 Base-Backbone interact. energy: 2.245 local terms energy: -591.819818 where: bonds (distance) C4'-P energy: -115.564 bonds (distance) P-C4' energy: -116.138 flat angles C4'-P-C4' energy: -121.997 flat angles P-C4'-P energy: -81.787 tors. eta vs tors. theta energy: -156.333 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -1966.170111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.170111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.479620 (E_RNA) where: Base-Base interactions energy: -1415.336 where: short stacking energy: -570.168 Base-Backbone interact. energy: -2.932 local terms energy: -556.211996 where: bonds (distance) C4'-P energy: -108.873 bonds (distance) P-C4' energy: -107.492 flat angles C4'-P-C4' energy: -124.541 flat angles P-C4'-P energy: -74.724 tors. eta vs tors. theta energy: -140.582 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -1933.861391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.861391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.348595 (E_RNA) where: Base-Base interactions energy: -1397.233 where: short stacking energy: -587.621 Base-Backbone interact. energy: 1.278 local terms energy: -549.393202 where: bonds (distance) C4'-P energy: -99.419 bonds (distance) P-C4' energy: -98.331 flat angles C4'-P-C4' energy: -116.182 flat angles P-C4'-P energy: -78.857 tors. eta vs tors. theta energy: -156.604 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -1874.671432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.671432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.843238 (E_RNA) where: Base-Base interactions energy: -1362.579 where: short stacking energy: -557.531 Base-Backbone interact. energy: -3.350 local terms energy: -518.913907 where: bonds (distance) C4'-P energy: -89.639 bonds (distance) P-C4' energy: -108.083 flat angles C4'-P-C4' energy: -107.569 flat angles P-C4'-P energy: -74.975 tors. eta vs tors. theta energy: -138.648 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -1638.086929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.086929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.258441 (E_RNA) where: Base-Base interactions energy: -1166.835 where: short stacking energy: -514.095 Base-Backbone interact. energy: -4.246 local terms energy: -484.177097 where: bonds (distance) C4'-P energy: -103.651 bonds (distance) P-C4' energy: -69.250 flat angles C4'-P-C4' energy: -114.640 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -130.749 Dist. restrs. and SS energy: 17.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -1557.690316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.690316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.010961 (E_RNA) where: Base-Base interactions energy: -1138.508 where: short stacking energy: -479.224 Base-Backbone interact. energy: -3.537 local terms energy: -431.966161 where: bonds (distance) C4'-P energy: -76.463 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -93.102 flat angles P-C4'-P energy: -66.447 tors. eta vs tors. theta energy: -102.277 Dist. restrs. and SS energy: 16.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -1385.064432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.064432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.673998 (E_RNA) where: Base-Base interactions energy: -996.926 where: short stacking energy: -401.026 Base-Backbone interact. energy: 1.042 local terms energy: -405.790397 where: bonds (distance) C4'-P energy: -92.053 bonds (distance) P-C4' energy: -80.742 flat angles C4'-P-C4' energy: -83.653 flat angles P-C4'-P energy: -58.814 tors. eta vs tors. theta energy: -90.529 Dist. restrs. and SS energy: 16.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1253.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.849575 (E_RNA) where: Base-Base interactions energy: -893.099 where: short stacking energy: -388.814 Base-Backbone interact. energy: 1.282 local terms energy: -387.033105 where: bonds (distance) C4'-P energy: -76.228 bonds (distance) P-C4' energy: -83.093 flat angles C4'-P-C4' energy: -90.539 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: 25.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2098.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.590505 (E_RNA) where: Base-Base interactions energy: -1523.831 where: short stacking energy: -629.460 Base-Backbone interact. energy: -3.185 local terms energy: -576.574866 where: bonds (distance) C4'-P energy: -113.613 bonds (distance) P-C4' energy: -98.397 flat angles C4'-P-C4' energy: -124.446 flat angles P-C4'-P energy: -78.285 tors. eta vs tors. theta energy: -161.834 Dist. restrs. and SS energy: 4.856 (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: 7 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -1955.352382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.352382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.751033 (E_RNA) where: Base-Base interactions energy: -1416.096 where: short stacking energy: -569.048 Base-Backbone interact. energy: -0.625 local terms energy: -548.030063 where: bonds (distance) C4'-P energy: -105.457 bonds (distance) P-C4' energy: -112.972 flat angles C4'-P-C4' energy: -116.760 flat angles P-C4'-P energy: -76.520 tors. eta vs tors. theta energy: -136.321 Dist. restrs. and SS energy: 9.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -1921.847475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.847475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.019176 (E_RNA) where: Base-Base interactions energy: -1382.334 where: short stacking energy: -567.823 Base-Backbone interact. energy: -0.974 local terms energy: -548.711361 where: bonds (distance) C4'-P energy: -97.438 bonds (distance) P-C4' energy: -114.867 flat angles C4'-P-C4' energy: -124.736 flat angles P-C4'-P energy: -70.664 tors. eta vs tors. theta energy: -141.007 Dist. restrs. and SS energy: 10.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -1877.758337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.758337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.376560 (E_RNA) where: Base-Base interactions energy: -1358.207 where: short stacking energy: -553.747 Base-Backbone interact. energy: -2.856 local terms energy: -530.312802 where: bonds (distance) C4'-P energy: -91.431 bonds (distance) P-C4' energy: -113.987 flat angles C4'-P-C4' energy: -111.773 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -144.967 Dist. restrs. and SS energy: 13.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -1607.720279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.720279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.193419 (E_RNA) where: Base-Base interactions energy: -1163.564 where: short stacking energy: -485.139 Base-Backbone interact. energy: -0.740 local terms energy: -464.889130 where: bonds (distance) C4'-P energy: -80.786 bonds (distance) P-C4' energy: -98.825 flat angles C4'-P-C4' energy: -111.421 flat angles P-C4'-P energy: -55.813 tors. eta vs tors. theta energy: -118.044 Dist. restrs. and SS energy: 21.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -1567.067177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.067177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.715029 (E_RNA) where: Base-Base interactions energy: -1121.512 where: short stacking energy: -479.124 Base-Backbone interact. energy: 0.196 local terms energy: -457.398767 where: bonds (distance) C4'-P energy: -88.505 bonds (distance) P-C4' energy: -93.632 flat angles C4'-P-C4' energy: -99.970 flat angles P-C4'-P energy: -56.183 tors. eta vs tors. theta energy: -119.110 Dist. restrs. and SS energy: 11.648 (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: 2 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -1403.179990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.179990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.844710 (E_RNA) where: Base-Base interactions energy: -978.883 where: short stacking energy: -393.574 Base-Backbone interact. energy: -0.365 local terms energy: -438.596662 where: bonds (distance) C4'-P energy: -81.026 bonds (distance) P-C4' energy: -108.504 flat angles C4'-P-C4' energy: -99.418 flat angles P-C4'-P energy: -62.903 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1283.537798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.537798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.525702 (E_RNA) where: Base-Base interactions energy: -895.638 where: short stacking energy: -371.631 Base-Backbone interact. energy: -2.495 local terms energy: -400.392174 where: bonds (distance) C4'-P energy: -78.681 bonds (distance) P-C4' energy: -92.826 flat angles C4'-P-C4' energy: -96.117 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: 14.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2067.498240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.498240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.841428 (E_RNA) where: Base-Base interactions energy: -1481.344 where: short stacking energy: -637.884 Base-Backbone interact. energy: -2.483 local terms energy: -589.014541 where: bonds (distance) C4'-P energy: -116.435 bonds (distance) P-C4' energy: -107.068 flat angles C4'-P-C4' energy: -121.329 flat angles P-C4'-P energy: -92.817 tors. eta vs tors. theta energy: -151.366 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: 7 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -1974.147343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.147343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.866362 (E_RNA) where: Base-Base interactions energy: -1431.606 where: short stacking energy: -554.127 Base-Backbone interact. energy: 1.835 local terms energy: -550.095778 where: bonds (distance) C4'-P energy: -102.725 bonds (distance) P-C4' energy: -105.740 flat angles C4'-P-C4' energy: -122.663 flat angles P-C4'-P energy: -80.725 tors. eta vs tors. theta energy: -138.243 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: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -1922.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.324499 (E_RNA) where: Base-Base interactions energy: -1391.921 where: short stacking energy: -572.274 Base-Backbone interact. energy: -0.279 local terms energy: -542.124147 where: bonds (distance) C4'-P energy: -95.991 bonds (distance) P-C4' energy: -108.048 flat angles C4'-P-C4' energy: -123.937 flat angles P-C4'-P energy: -75.631 tors. eta vs tors. theta energy: -138.517 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -1836.342309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.342309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.892253 (E_RNA) where: Base-Base interactions energy: -1345.491 where: short stacking energy: -534.818 Base-Backbone interact. energy: -2.669 local terms energy: -498.731800 where: bonds (distance) C4'-P energy: -96.553 bonds (distance) P-C4' energy: -86.463 flat angles C4'-P-C4' energy: -107.270 flat angles P-C4'-P energy: -68.443 tors. eta vs tors. theta energy: -140.003 Dist. restrs. and SS energy: 10.550 (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: 1 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -1667.335621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.335621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.604778 (E_RNA) where: Base-Base interactions energy: -1194.229 where: short stacking energy: -505.167 Base-Backbone interact. energy: -5.919 local terms energy: -488.456924 where: bonds (distance) C4'-P energy: -87.798 bonds (distance) P-C4' energy: -91.823 flat angles C4'-P-C4' energy: -100.572 flat angles P-C4'-P energy: -84.610 tors. eta vs tors. theta energy: -123.654 Dist. restrs. and SS energy: 21.269 (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: 4 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -1598.592856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.592856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.393417 (E_RNA) where: Base-Base interactions energy: -1152.988 where: short stacking energy: -476.951 Base-Backbone interact. energy: 7.362 local terms energy: -467.767402 where: bonds (distance) C4'-P energy: -92.388 bonds (distance) P-C4' energy: -98.122 flat angles C4'-P-C4' energy: -86.386 flat angles P-C4'-P energy: -76.241 tors. eta vs tors. theta energy: -114.631 Dist. restrs. and SS energy: 14.801 (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: 2 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -1372.996537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.996537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.129932 (E_RNA) where: Base-Base interactions energy: -974.178 where: short stacking energy: -417.309 Base-Backbone interact. energy: -3.544 local terms energy: -411.408008 where: bonds (distance) C4'-P energy: -94.397 bonds (distance) P-C4' energy: -93.773 flat angles C4'-P-C4' energy: -96.215 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -82.359 Dist. restrs. and SS energy: 16.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1263.947230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.947230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.425188 (E_RNA) where: Base-Base interactions energy: -905.761 where: short stacking energy: -364.741 Base-Backbone interact. energy: 4.625 local terms energy: -378.289658 where: bonds (distance) C4'-P energy: -87.611 bonds (distance) P-C4' energy: -93.751 flat angles C4'-P-C4' energy: -86.477 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 15.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2024.438420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.438420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.489373 (E_RNA) where: Base-Base interactions energy: -1481.412 where: short stacking energy: -618.166 Base-Backbone interact. energy: -2.488 local terms energy: -546.589355 where: bonds (distance) C4'-P energy: -86.547 bonds (distance) P-C4' energy: -102.478 flat angles C4'-P-C4' energy: -120.257 flat angles P-C4'-P energy: -81.210 tors. eta vs tors. theta energy: -156.099 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: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -1984.633338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.633338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.663032 (E_RNA) where: Base-Base interactions energy: -1440.421 where: short stacking energy: -585.186 Base-Backbone interact. energy: -3.403 local terms energy: -552.838930 where: bonds (distance) C4'-P energy: -100.011 bonds (distance) P-C4' energy: -114.760 flat angles C4'-P-C4' energy: -120.253 flat angles P-C4'-P energy: -74.085 tors. eta vs tors. theta energy: -143.730 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -1918.225278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.225278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.190676 (E_RNA) where: Base-Base interactions energy: -1375.915 where: short stacking energy: -585.669 Base-Backbone interact. energy: -1.065 local terms energy: -555.210064 where: bonds (distance) C4'-P energy: -95.043 bonds (distance) P-C4' energy: -108.383 flat angles C4'-P-C4' energy: -125.873 flat angles P-C4'-P energy: -77.593 tors. eta vs tors. theta energy: -148.318 Dist. restrs. and SS energy: 13.965 (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: 465 Temperature: 1.092857 Total energy: -1848.723348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.723348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.262894 (E_RNA) where: Base-Base interactions energy: -1351.456 where: short stacking energy: -562.075 Base-Backbone interact. energy: -2.579 local terms energy: -512.227806 where: bonds (distance) C4'-P energy: -95.268 bonds (distance) P-C4' energy: -90.416 flat angles C4'-P-C4' energy: -106.671 flat angles P-C4'-P energy: -79.384 tors. eta vs tors. theta energy: -140.488 Dist. restrs. and SS energy: 17.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -1647.824403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.824403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.807686 (E_RNA) where: Base-Base interactions energy: -1173.695 where: short stacking energy: -467.777 Base-Backbone interact. energy: -1.920 local terms energy: -493.192648 where: bonds (distance) C4'-P energy: -98.162 bonds (distance) P-C4' energy: -98.694 flat angles C4'-P-C4' energy: -108.616 flat angles P-C4'-P energy: -74.637 tors. eta vs tors. theta energy: -113.084 Dist. restrs. and SS energy: 20.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -1579.550528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.550528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.393132 (E_RNA) where: Base-Base interactions energy: -1148.713 where: short stacking energy: -483.191 Base-Backbone interact. energy: 8.251 local terms energy: -453.931256 where: bonds (distance) C4'-P energy: -85.088 bonds (distance) P-C4' energy: -93.838 flat angles C4'-P-C4' energy: -108.084 flat angles P-C4'-P energy: -54.438 tors. eta vs tors. theta energy: -112.483 Dist. restrs. and SS energy: 14.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -1429.790175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.790175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.360271 (E_RNA) where: Base-Base interactions energy: -1036.644 where: short stacking energy: -431.022 Base-Backbone interact. energy: -1.827 local terms energy: -404.889976 where: bonds (distance) C4'-P energy: -91.263 bonds (distance) P-C4' energy: -72.246 flat angles C4'-P-C4' energy: -108.719 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -96.818 Dist. restrs. and SS energy: 13.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1266.427998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.427998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.785819 (E_RNA) where: Base-Base interactions energy: -893.412 where: short stacking energy: -363.952 Base-Backbone interact. energy: -3.730 local terms energy: -388.643396 where: bonds (distance) C4'-P energy: -87.252 bonds (distance) P-C4' energy: -100.554 flat angles C4'-P-C4' energy: -87.006 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -73.793 Dist. restrs. and SS energy: 19.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2070.099707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.099707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.492704 (E_RNA) where: Base-Base interactions energy: -1467.320 where: short stacking energy: -604.917 Base-Backbone interact. energy: -0.886 local terms energy: -606.286432 where: bonds (distance) C4'-P energy: -117.153 bonds (distance) P-C4' energy: -105.562 flat angles C4'-P-C4' energy: -134.546 flat angles P-C4'-P energy: -86.856 tors. eta vs tors. theta energy: -162.170 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -1969.265156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.265156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.723602 (E_RNA) where: Base-Base interactions energy: -1419.946 where: short stacking energy: -606.520 Base-Backbone interact. energy: -1.508 local terms energy: -559.270399 where: bonds (distance) C4'-P energy: -119.994 bonds (distance) P-C4' energy: -107.458 flat angles C4'-P-C4' energy: -126.287 flat angles P-C4'-P energy: -64.020 tors. eta vs tors. theta energy: -141.512 Dist. restrs. and SS energy: 11.458 (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: 5 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -1845.618817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.618817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.708593 (E_RNA) where: Base-Base interactions energy: -1342.502 where: short stacking energy: -542.023 Base-Backbone interact. energy: 1.002 local terms energy: -519.209221 where: bonds (distance) C4'-P energy: -100.391 bonds (distance) P-C4' energy: -109.157 flat angles C4'-P-C4' energy: -109.358 flat angles P-C4'-P energy: -61.299 tors. eta vs tors. theta energy: -139.005 Dist. restrs. and SS energy: 15.090 (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: 8 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -1888.318478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.318478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.487001 (E_RNA) where: Base-Base interactions energy: -1364.176 where: short stacking energy: -592.511 Base-Backbone interact. energy: -2.723 local terms energy: -535.588872 where: bonds (distance) C4'-P energy: -102.911 bonds (distance) P-C4' energy: -90.732 flat angles C4'-P-C4' energy: -111.674 flat angles P-C4'-P energy: -82.085 tors. eta vs tors. theta energy: -148.186 Dist. restrs. and SS energy: 14.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -1660.250779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.250779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.059148 (E_RNA) where: Base-Base interactions energy: -1190.574 where: short stacking energy: -475.960 Base-Backbone interact. energy: -1.361 local terms energy: -483.123954 where: bonds (distance) C4'-P energy: -102.698 bonds (distance) P-C4' energy: -101.678 flat angles C4'-P-C4' energy: -104.479 flat angles P-C4'-P energy: -70.037 tors. eta vs tors. theta energy: -104.232 Dist. restrs. and SS energy: 14.808 (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: 4 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -1578.417926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.417926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.191920 (E_RNA) where: Base-Base interactions energy: -1154.808 where: short stacking energy: -486.442 Base-Backbone interact. energy: 3.862 local terms energy: -446.245717 where: bonds (distance) C4'-P energy: -85.591 bonds (distance) P-C4' energy: -103.225 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -52.209 tors. eta vs tors. theta energy: -112.659 Dist. restrs. and SS energy: 18.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -1381.097129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.097129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.567036 (E_RNA) where: Base-Base interactions energy: -1003.545 where: short stacking energy: -400.725 Base-Backbone interact. energy: -2.261 local terms energy: -396.760438 where: bonds (distance) C4'-P energy: -83.810 bonds (distance) P-C4' energy: -85.339 flat angles C4'-P-C4' energy: -108.691 flat angles P-C4'-P energy: -34.390 tors. eta vs tors. theta energy: -84.530 Dist. restrs. and SS energy: 21.470 (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: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1260.580683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.580683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.987454 (E_RNA) where: Base-Base interactions energy: -910.901 where: short stacking energy: -383.725 Base-Backbone interact. energy: 0.019 local terms energy: -369.105481 where: bonds (distance) C4'-P energy: -93.846 bonds (distance) P-C4' energy: -70.816 flat angles C4'-P-C4' energy: -76.249 flat angles P-C4'-P energy: -51.280 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: 19.407 (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: 467 Temperature: 0.900000 Total energy: -2070.846111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.846111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.401020 (E_RNA) where: Base-Base interactions energy: -1508.490 where: short stacking energy: -613.855 Base-Backbone interact. energy: -2.920 local terms energy: -563.990517 where: bonds (distance) C4'-P energy: -103.151 bonds (distance) P-C4' energy: -102.087 flat angles C4'-P-C4' energy: -121.322 flat angles P-C4'-P energy: -81.161 tors. eta vs tors. theta energy: -156.269 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -1983.205541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.205541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.441397 (E_RNA) where: Base-Base interactions energy: -1426.312 where: short stacking energy: -591.679 Base-Backbone interact. energy: -2.675 local terms energy: -560.454238 where: bonds (distance) C4'-P energy: -116.343 bonds (distance) P-C4' energy: -111.338 flat angles C4'-P-C4' energy: -126.289 flat angles P-C4'-P energy: -66.136 tors. eta vs tors. theta energy: -140.348 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: 467 Temperature: 1.028571 Total energy: -1887.190652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.190652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.230409 (E_RNA) where: Base-Base interactions energy: -1353.102 where: short stacking energy: -543.567 Base-Backbone interact. energy: -5.938 local terms energy: -536.190630 where: bonds (distance) C4'-P energy: -108.820 bonds (distance) P-C4' energy: -105.450 flat angles C4'-P-C4' energy: -111.238 flat angles P-C4'-P energy: -74.263 tors. eta vs tors. theta energy: -136.420 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -1863.683957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.683957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.546321 (E_RNA) where: Base-Base interactions energy: -1349.606 where: short stacking energy: -570.436 Base-Backbone interact. energy: -2.346 local terms energy: -526.595133 where: bonds (distance) C4'-P energy: -110.156 bonds (distance) P-C4' energy: -97.760 flat angles C4'-P-C4' energy: -97.128 flat angles P-C4'-P energy: -79.099 tors. eta vs tors. theta energy: -142.452 Dist. restrs. and SS energy: 14.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -1668.072991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.072991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.323332 (E_RNA) where: Base-Base interactions energy: -1173.045 where: short stacking energy: -485.946 Base-Backbone interact. energy: -3.924 local terms energy: -507.353683 where: bonds (distance) C4'-P energy: -84.943 bonds (distance) P-C4' energy: -105.191 flat angles C4'-P-C4' energy: -126.945 flat angles P-C4'-P energy: -71.047 tors. eta vs tors. theta energy: -119.227 Dist. restrs. and SS energy: 16.250 (S_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: 467 Temperature: 1.221429 Total energy: -1627.843402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.843402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.052741 (E_RNA) where: Base-Base interactions energy: -1176.718 where: short stacking energy: -507.825 Base-Backbone interact. energy: 5.008 local terms energy: -475.343129 where: bonds (distance) C4'-P energy: -94.114 bonds (distance) P-C4' energy: -82.518 flat angles C4'-P-C4' energy: -109.521 flat angles P-C4'-P energy: -63.645 tors. eta vs tors. theta energy: -125.545 Dist. restrs. and SS energy: 19.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -1373.464964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.464964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.780405 (E_RNA) where: Base-Base interactions energy: -1027.476 where: short stacking energy: -410.971 Base-Backbone interact. energy: 0.277 local terms energy: -355.581366 where: bonds (distance) C4'-P energy: -79.413 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -72.498 flat angles P-C4'-P energy: -55.830 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1355.854986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.854986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.023458 (E_RNA) where: Base-Base interactions energy: -966.126 where: short stacking energy: -410.436 Base-Backbone interact. energy: 1.486 local terms energy: -411.383022 where: bonds (distance) C4'-P energy: -97.699 bonds (distance) P-C4' energy: -96.321 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -53.821 tors. eta vs tors. theta energy: -84.012 Dist. restrs. and SS energy: 20.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2044.846517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.846517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.303789 (E_RNA) where: Base-Base interactions energy: -1471.072 where: short stacking energy: -600.446 Base-Backbone interact. energy: -1.458 local terms energy: -582.774134 where: bonds (distance) C4'-P energy: -110.134 bonds (distance) P-C4' energy: -116.729 flat angles C4'-P-C4' energy: -125.229 flat angles P-C4'-P energy: -85.425 tors. eta vs tors. theta energy: -145.257 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -2024.928546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.928546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.570122 (E_RNA) where: Base-Base interactions energy: -1456.034 where: short stacking energy: -594.641 Base-Backbone interact. energy: -2.503 local terms energy: -571.032823 where: bonds (distance) C4'-P energy: -102.724 bonds (distance) P-C4' energy: -101.813 flat angles C4'-P-C4' energy: -125.000 flat angles P-C4'-P energy: -84.253 tors. eta vs tors. theta energy: -157.244 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -1918.423083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.423083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.418590 (E_RNA) where: Base-Base interactions energy: -1386.721 where: short stacking energy: -571.623 Base-Backbone interact. energy: -0.531 local terms energy: -544.166767 where: bonds (distance) C4'-P energy: -88.723 bonds (distance) P-C4' energy: -114.590 flat angles C4'-P-C4' energy: -116.999 flat angles P-C4'-P energy: -73.255 tors. eta vs tors. theta energy: -150.599 Dist. restrs. and SS energy: 12.996 (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: 5 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -1858.673140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.673140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.223800 (E_RNA) where: Base-Base interactions energy: -1387.626 where: short stacking energy: -565.635 Base-Backbone interact. energy: -4.324 local terms energy: -481.273849 where: bonds (distance) C4'-P energy: -99.218 bonds (distance) P-C4' energy: -87.749 flat angles C4'-P-C4' energy: -108.927 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -136.464 Dist. restrs. and SS energy: 14.551 (S_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: 468 Temperature: 1.157143 Total energy: -1705.654325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.654325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.514516 (E_RNA) where: Base-Base interactions energy: -1215.531 where: short stacking energy: -520.201 Base-Backbone interact. energy: 2.691 local terms energy: -510.674495 where: bonds (distance) C4'-P energy: -81.260 bonds (distance) P-C4' energy: -114.622 flat angles C4'-P-C4' energy: -120.152 flat angles P-C4'-P energy: -64.671 tors. eta vs tors. theta energy: -129.969 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: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -1624.502601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.502601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.792584 (E_RNA) where: Base-Base interactions energy: -1161.070 where: short stacking energy: -472.816 Base-Backbone interact. energy: -4.177 local terms energy: -474.545283 where: bonds (distance) C4'-P energy: -91.973 bonds (distance) P-C4' energy: -82.409 flat angles C4'-P-C4' energy: -109.615 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -125.487 Dist. restrs. and SS energy: 15.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -1383.325506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.325506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.573272 (E_RNA) where: Base-Base interactions energy: -949.352 where: short stacking energy: -400.493 Base-Backbone interact. energy: -0.797 local terms energy: -448.424080 where: bonds (distance) C4'-P energy: -87.565 bonds (distance) P-C4' energy: -91.829 flat angles C4'-P-C4' energy: -108.420 flat angles P-C4'-P energy: -65.816 tors. eta vs tors. theta energy: -94.793 Dist. restrs. and SS energy: 15.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1396.666139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.666139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.592460 (E_RNA) where: Base-Base interactions energy: -981.151 where: short stacking energy: -391.751 Base-Backbone interact. energy: 0.625 local terms energy: -432.067156 where: bonds (distance) C4'-P energy: -83.010 bonds (distance) P-C4' energy: -112.358 flat angles C4'-P-C4' energy: -101.236 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -88.269 Dist. restrs. and SS energy: 15.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2041.297543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.297543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.044114 (E_RNA) where: Base-Base interactions energy: -1485.624 where: short stacking energy: -594.244 Base-Backbone interact. energy: 2.318 local terms energy: -562.737906 where: bonds (distance) C4'-P energy: -106.538 bonds (distance) P-C4' energy: -117.182 flat angles C4'-P-C4' energy: -125.117 flat angles P-C4'-P energy: -73.570 tors. eta vs tors. theta energy: -140.331 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -1973.751219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.751219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.211088 (E_RNA) where: Base-Base interactions energy: -1416.648 where: short stacking energy: -594.859 Base-Backbone interact. energy: -1.973 local terms energy: -559.589437 where: bonds (distance) C4'-P energy: -101.200 bonds (distance) P-C4' energy: -106.294 flat angles C4'-P-C4' energy: -122.054 flat angles P-C4'-P energy: -81.150 tors. eta vs tors. theta energy: -148.891 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -1920.979786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.979786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.329774 (E_RNA) where: Base-Base interactions energy: -1391.577 where: short stacking energy: -561.590 Base-Backbone interact. energy: -0.566 local terms energy: -541.186843 where: bonds (distance) C4'-P energy: -96.211 bonds (distance) P-C4' energy: -95.053 flat angles C4'-P-C4' energy: -117.046 flat angles P-C4'-P energy: -86.512 tors. eta vs tors. theta energy: -146.365 Dist. restrs. and SS energy: 12.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -1852.732864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.732864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.724535 (E_RNA) where: Base-Base interactions energy: -1349.257 where: short stacking energy: -546.607 Base-Backbone interact. energy: -3.239 local terms energy: -514.229096 where: bonds (distance) C4'-P energy: -91.746 bonds (distance) P-C4' energy: -83.207 flat angles C4'-P-C4' energy: -119.803 flat angles P-C4'-P energy: -65.328 tors. eta vs tors. theta energy: -154.144 Dist. restrs. and SS energy: 13.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -1713.675537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.675537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.598248 (E_RNA) where: Base-Base interactions energy: -1218.686 where: short stacking energy: -528.775 Base-Backbone interact. energy: -2.288 local terms energy: -508.623652 where: bonds (distance) C4'-P energy: -98.960 bonds (distance) P-C4' energy: -90.871 flat angles C4'-P-C4' energy: -106.852 flat angles P-C4'-P energy: -80.010 tors. eta vs tors. theta energy: -131.931 Dist. restrs. and SS energy: 15.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -1582.606741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.606741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.387858 (E_RNA) where: Base-Base interactions energy: -1127.432 where: short stacking energy: -470.875 Base-Backbone interact. energy: -2.661 local terms energy: -475.295172 where: bonds (distance) C4'-P energy: -106.287 bonds (distance) P-C4' energy: -95.254 flat angles C4'-P-C4' energy: -102.115 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -117.032 Dist. restrs. and SS energy: 22.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -1389.794265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.794265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.410635 (E_RNA) where: Base-Base interactions energy: -974.725 where: short stacking energy: -400.491 Base-Backbone interact. energy: -0.089 local terms energy: -430.596756 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -83.965 flat angles C4'-P-C4' energy: -107.079 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -92.589 Dist. restrs. and SS energy: 15.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1381.601390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.601390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.712679 (E_RNA) where: Base-Base interactions energy: -993.872 where: short stacking energy: -417.495 Base-Backbone interact. energy: -3.303 local terms energy: -401.538223 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -97.183 flat angles C4'-P-C4' energy: -89.094 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -99.072 Dist. restrs. and SS energy: 17.111 (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: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2044.862399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.862399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.804565 (E_RNA) where: Base-Base interactions energy: -1472.316 where: short stacking energy: -595.214 Base-Backbone interact. energy: -1.453 local terms energy: -580.035625 where: bonds (distance) C4'-P energy: -110.158 bonds (distance) P-C4' energy: -113.402 flat angles C4'-P-C4' energy: -122.070 flat angles P-C4'-P energy: -84.291 tors. eta vs tors. theta energy: -150.115 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -1983.738839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.738839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.315236 (E_RNA) where: Base-Base interactions energy: -1451.700 where: short stacking energy: -594.903 Base-Backbone interact. energy: -3.255 local terms energy: -532.360028 where: bonds (distance) C4'-P energy: -99.633 bonds (distance) P-C4' energy: -100.934 flat angles C4'-P-C4' energy: -107.340 flat angles P-C4'-P energy: -69.003 tors. eta vs tors. theta energy: -155.450 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: 5 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -1881.280215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.280215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.733582 (E_RNA) where: Base-Base interactions energy: -1348.409 where: short stacking energy: -556.137 Base-Backbone interact. energy: -0.342 local terms energy: -541.982860 where: bonds (distance) C4'-P energy: -102.168 bonds (distance) P-C4' energy: -116.039 flat angles C4'-P-C4' energy: -112.764 flat angles P-C4'-P energy: -65.421 tors. eta vs tors. theta energy: -145.591 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: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -1863.589207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.589207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.606949 (E_RNA) where: Base-Base interactions energy: -1329.214 where: short stacking energy: -528.042 Base-Backbone interact. energy: -1.285 local terms energy: -542.108132 where: bonds (distance) C4'-P energy: -98.034 bonds (distance) P-C4' energy: -107.471 flat angles C4'-P-C4' energy: -133.937 flat angles P-C4'-P energy: -73.067 tors. eta vs tors. theta energy: -129.600 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -1699.599647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.599647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.314848 (E_RNA) where: Base-Base interactions energy: -1226.027 where: short stacking energy: -532.196 Base-Backbone interact. energy: -2.915 local terms energy: -497.373441 where: bonds (distance) C4'-P energy: -107.990 bonds (distance) P-C4' energy: -79.485 flat angles C4'-P-C4' energy: -107.469 flat angles P-C4'-P energy: -71.070 tors. eta vs tors. theta energy: -131.359 Dist. restrs. and SS energy: 26.715 (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: 1 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -1637.435213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.435213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.780601 (E_RNA) where: Base-Base interactions energy: -1184.641 where: short stacking energy: -503.240 Base-Backbone interact. energy: -2.568 local terms energy: -466.571553 where: bonds (distance) C4'-P energy: -98.969 bonds (distance) P-C4' energy: -88.809 flat angles C4'-P-C4' energy: -103.898 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -116.135 Dist. restrs. and SS energy: 16.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -1376.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.212392 (E_RNA) where: Base-Base interactions energy: -971.539 where: short stacking energy: -383.248 Base-Backbone interact. energy: -2.638 local terms energy: -417.035096 where: bonds (distance) C4'-P energy: -85.676 bonds (distance) P-C4' energy: -90.702 flat angles C4'-P-C4' energy: -94.384 flat angles P-C4'-P energy: -58.672 tors. eta vs tors. theta energy: -87.601 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1344.413853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.413853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.762294 (E_RNA) where: Base-Base interactions energy: -964.552 where: short stacking energy: -395.314 Base-Backbone interact. energy: -1.609 local terms energy: -397.600975 where: bonds (distance) C4'-P energy: -91.131 bonds (distance) P-C4' energy: -90.982 flat angles C4'-P-C4' energy: -94.564 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -72.717 Dist. restrs. and SS energy: 19.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2064.822891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.822891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.016352 (E_RNA) where: Base-Base interactions energy: -1505.636 where: short stacking energy: -611.444 Base-Backbone interact. energy: -1.640 local terms energy: -564.739584 where: bonds (distance) C4'-P energy: -108.786 bonds (distance) P-C4' energy: -111.446 flat angles C4'-P-C4' energy: -113.242 flat angles P-C4'-P energy: -81.166 tors. eta vs tors. theta energy: -150.100 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -1985.417465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.417465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.067302 (E_RNA) where: Base-Base interactions energy: -1423.821 where: short stacking energy: -598.845 Base-Backbone interact. energy: 1.356 local terms energy: -568.602012 where: bonds (distance) C4'-P energy: -105.766 bonds (distance) P-C4' energy: -116.228 flat angles C4'-P-C4' energy: -107.274 flat angles P-C4'-P energy: -86.084 tors. eta vs tors. theta energy: -153.250 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -1892.174059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.174059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.929370 (E_RNA) where: Base-Base interactions energy: -1360.034 where: short stacking energy: -568.866 Base-Backbone interact. energy: 1.042 local terms energy: -542.936624 where: bonds (distance) C4'-P energy: -106.172 bonds (distance) P-C4' energy: -108.906 flat angles C4'-P-C4' energy: -111.994 flat angles P-C4'-P energy: -64.778 tors. eta vs tors. theta energy: -151.086 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: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -1855.742394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.742394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.193387 (E_RNA) where: Base-Base interactions energy: -1343.187 where: short stacking energy: -547.370 Base-Backbone interact. energy: 0.375 local terms energy: -526.381394 where: bonds (distance) C4'-P energy: -103.397 bonds (distance) P-C4' energy: -93.816 flat angles C4'-P-C4' energy: -119.381 flat angles P-C4'-P energy: -72.748 tors. eta vs tors. theta energy: -137.039 Dist. restrs. and SS energy: 13.451 (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: 4 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -1718.962889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.962889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.929737 (E_RNA) where: Base-Base interactions energy: -1237.198 where: short stacking energy: -547.041 Base-Backbone interact. energy: -2.820 local terms energy: -494.912061 where: bonds (distance) C4'-P energy: -83.412 bonds (distance) P-C4' energy: -99.732 flat angles C4'-P-C4' energy: -95.052 flat angles P-C4'-P energy: -76.314 tors. eta vs tors. theta energy: -140.403 Dist. restrs. and SS energy: 15.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -1556.568864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.540829 (E_RNA) where: Base-Base interactions energy: -1112.692 where: short stacking energy: -477.323 Base-Backbone interact. energy: -1.965 local terms energy: -462.883476 where: bonds (distance) C4'-P energy: -87.480 bonds (distance) P-C4' energy: -93.753 flat angles C4'-P-C4' energy: -100.667 flat angles P-C4'-P energy: -65.935 tors. eta vs tors. theta energy: -115.048 Dist. restrs. and SS energy: 20.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -1399.393444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.393444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.752707 (E_RNA) where: Base-Base interactions energy: -1023.919 where: short stacking energy: -416.319 Base-Backbone interact. energy: -0.861 local terms energy: -391.972573 where: bonds (distance) C4'-P energy: -82.974 bonds (distance) P-C4' energy: -100.952 flat angles C4'-P-C4' energy: -83.977 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -88.041 Dist. restrs. and SS energy: 17.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1403.192901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.192901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.595271 (E_RNA) where: Base-Base interactions energy: -1005.903 where: short stacking energy: -422.058 Base-Backbone interact. energy: -1.877 local terms energy: -414.815350 where: bonds (distance) C4'-P energy: -89.033 bonds (distance) P-C4' energy: -84.664 flat angles C4'-P-C4' energy: -98.403 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: 19.402 (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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2054.427161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.427161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.513685 (E_RNA) where: Base-Base interactions energy: -1509.454 where: short stacking energy: -606.980 Base-Backbone interact. energy: -3.029 local terms energy: -549.031112 where: bonds (distance) C4'-P energy: -103.104 bonds (distance) P-C4' energy: -113.811 flat angles C4'-P-C4' energy: -114.768 flat angles P-C4'-P energy: -69.006 tors. eta vs tors. theta energy: -148.342 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -1988.825004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.825004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.487778 (E_RNA) where: Base-Base interactions energy: -1447.632 where: short stacking energy: -617.159 Base-Backbone interact. energy: -2.022 local terms energy: -541.834181 where: bonds (distance) C4'-P energy: -101.708 bonds (distance) P-C4' energy: -95.047 flat angles C4'-P-C4' energy: -114.704 flat angles P-C4'-P energy: -81.144 tors. eta vs tors. theta energy: -149.232 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -1901.701472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.701472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.571356 (E_RNA) where: Base-Base interactions energy: -1365.146 where: short stacking energy: -566.462 Base-Backbone interact. energy: -0.971 local terms energy: -549.454186 where: bonds (distance) C4'-P energy: -99.082 bonds (distance) P-C4' energy: -107.059 flat angles C4'-P-C4' energy: -118.096 flat angles P-C4'-P energy: -70.973 tors. eta vs tors. theta energy: -154.244 Dist. restrs. and SS energy: 13.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -1905.961085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.961085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.922587 (E_RNA) where: Base-Base interactions energy: -1366.172 where: short stacking energy: -553.826 Base-Backbone interact. energy: 0.350 local terms energy: -552.100110 where: bonds (distance) C4'-P energy: -107.564 bonds (distance) P-C4' energy: -105.900 flat angles C4'-P-C4' energy: -111.946 flat angles P-C4'-P energy: -82.907 tors. eta vs tors. theta energy: -143.783 Dist. restrs. and SS energy: 11.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -1707.027744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.027744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.481813 (E_RNA) where: Base-Base interactions energy: -1214.666 where: short stacking energy: -513.879 Base-Backbone interact. energy: -3.015 local terms energy: -504.800379 where: bonds (distance) C4'-P energy: -104.186 bonds (distance) P-C4' energy: -93.338 flat angles C4'-P-C4' energy: -102.210 flat angles P-C4'-P energy: -82.043 tors. eta vs tors. theta energy: -123.022 Dist. restrs. and SS energy: 15.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -1584.903137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.903137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.407708 (E_RNA) where: Base-Base interactions energy: -1164.394 where: short stacking energy: -459.080 Base-Backbone interact. energy: -1.667 local terms energy: -437.346482 where: bonds (distance) C4'-P energy: -94.557 bonds (distance) P-C4' energy: -81.879 flat angles C4'-P-C4' energy: -96.453 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -114.003 Dist. restrs. and SS energy: 18.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -1416.287588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.287588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.284216 (E_RNA) where: Base-Base interactions energy: -1010.806 where: short stacking energy: -423.329 Base-Backbone interact. energy: -0.256 local terms energy: -423.223045 where: bonds (distance) C4'-P energy: -100.242 bonds (distance) P-C4' energy: -86.136 flat angles C4'-P-C4' energy: -81.653 flat angles P-C4'-P energy: -62.807 tors. eta vs tors. theta energy: -92.385 Dist. restrs. and SS energy: 17.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1341.734558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.734558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.427421 (E_RNA) where: Base-Base interactions energy: -954.699 where: short stacking energy: -399.305 Base-Backbone interact. energy: -1.854 local terms energy: -403.874333 where: bonds (distance) C4'-P energy: -100.413 bonds (distance) P-C4' energy: -89.305 flat angles C4'-P-C4' energy: -89.951 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -72.464 Dist. restrs. and SS energy: 18.693 (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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2042.506052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.506052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.289685 (E_RNA) where: Base-Base interactions energy: -1479.294 where: short stacking energy: -611.435 Base-Backbone interact. energy: -0.904 local terms energy: -572.092122 where: bonds (distance) C4'-P energy: -107.017 bonds (distance) P-C4' energy: -106.914 flat angles C4'-P-C4' energy: -126.030 flat angles P-C4'-P energy: -77.485 tors. eta vs tors. theta energy: -154.647 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -1978.706113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.706113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.569364 (E_RNA) where: Base-Base interactions energy: -1436.913 where: short stacking energy: -601.965 Base-Backbone interact. energy: -2.247 local terms energy: -542.408886 where: bonds (distance) C4'-P energy: -107.720 bonds (distance) P-C4' energy: -97.480 flat angles C4'-P-C4' energy: -101.992 flat angles P-C4'-P energy: -76.554 tors. eta vs tors. theta energy: -158.663 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -1880.350919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.411828 (E_RNA) where: Base-Base interactions energy: -1347.241 where: short stacking energy: -559.248 Base-Backbone interact. energy: -6.329 local terms energy: -541.842112 where: bonds (distance) C4'-P energy: -111.552 bonds (distance) P-C4' energy: -103.529 flat angles C4'-P-C4' energy: -110.826 flat angles P-C4'-P energy: -67.618 tors. eta vs tors. theta energy: -148.317 Dist. restrs. and SS energy: 15.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -1839.957052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.957052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.882438 (E_RNA) where: Base-Base interactions energy: -1308.587 where: short stacking energy: -536.653 Base-Backbone interact. energy: -2.268 local terms energy: -542.027748 where: bonds (distance) C4'-P energy: -105.110 bonds (distance) P-C4' energy: -95.139 flat angles C4'-P-C4' energy: -113.451 flat angles P-C4'-P energy: -87.603 tors. eta vs tors. theta energy: -140.723 Dist. restrs. and SS energy: 12.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -1690.697304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.697304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.705073 (E_RNA) where: Base-Base interactions energy: -1218.555 where: short stacking energy: -520.820 Base-Backbone interact. energy: 4.282 local terms energy: -495.432804 where: bonds (distance) C4'-P energy: -93.132 bonds (distance) P-C4' energy: -92.540 flat angles C4'-P-C4' energy: -111.435 flat angles P-C4'-P energy: -69.894 tors. eta vs tors. theta energy: -128.432 Dist. restrs. and SS energy: 19.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -1561.491840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.491840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.328884 (E_RNA) where: Base-Base interactions energy: -1126.892 where: short stacking energy: -448.252 Base-Backbone interact. energy: -2.613 local terms energy: -451.823820 where: bonds (distance) C4'-P energy: -90.466 bonds (distance) P-C4' energy: -90.741 flat angles C4'-P-C4' energy: -81.161 flat angles P-C4'-P energy: -73.548 tors. eta vs tors. theta energy: -115.908 Dist. restrs. and SS energy: 19.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -1452.728982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.728982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.114499 (E_RNA) where: Base-Base interactions energy: -998.999 where: short stacking energy: -442.613 Base-Backbone interact. energy: -2.334 local terms energy: -460.781073 where: bonds (distance) C4'-P energy: -98.179 bonds (distance) P-C4' energy: -93.058 flat angles C4'-P-C4' energy: -93.913 flat angles P-C4'-P energy: -75.896 tors. eta vs tors. theta energy: -99.736 Dist. restrs. and SS energy: 9.386 (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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1328.642003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.642003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.940137 (E_RNA) where: Base-Base interactions energy: -940.282 where: short stacking energy: -389.679 Base-Backbone interact. energy: 3.359 local terms energy: -408.017267 where: bonds (distance) C4'-P energy: -77.726 bonds (distance) P-C4' energy: -106.927 flat angles C4'-P-C4' energy: -92.183 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -85.847 Dist. restrs. and SS energy: 16.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2025.670492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.670492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.109126 (E_RNA) where: Base-Base interactions energy: -1446.052 where: short stacking energy: -602.253 Base-Backbone interact. energy: -0.048 local terms energy: -586.008559 where: bonds (distance) C4'-P energy: -110.522 bonds (distance) P-C4' energy: -117.977 flat angles C4'-P-C4' energy: -126.818 flat angles P-C4'-P energy: -83.553 tors. eta vs tors. theta energy: -147.139 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: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -2024.080817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.080817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.943764 (E_RNA) where: Base-Base interactions energy: -1443.544 where: short stacking energy: -628.075 Base-Backbone interact. energy: 1.249 local terms energy: -587.648204 where: bonds (distance) C4'-P energy: -105.769 bonds (distance) P-C4' energy: -112.543 flat angles C4'-P-C4' energy: -117.277 flat angles P-C4'-P energy: -89.925 tors. eta vs tors. theta energy: -162.136 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -1886.560952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.560952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.429487 (E_RNA) where: Base-Base interactions energy: -1349.887 where: short stacking energy: -564.998 Base-Backbone interact. energy: -3.806 local terms energy: -548.736788 where: bonds (distance) C4'-P energy: -110.121 bonds (distance) P-C4' energy: -101.833 flat angles C4'-P-C4' energy: -122.071 flat angles P-C4'-P energy: -67.219 tors. eta vs tors. theta energy: -147.494 Dist. restrs. and SS energy: 15.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -1850.452087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.452087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.680800 (E_RNA) where: Base-Base interactions energy: -1337.495 where: short stacking energy: -556.993 Base-Backbone interact. energy: -2.980 local terms energy: -525.206029 where: bonds (distance) C4'-P energy: -95.351 bonds (distance) P-C4' energy: -96.611 flat angles C4'-P-C4' energy: -115.844 flat angles P-C4'-P energy: -63.225 tors. eta vs tors. theta energy: -154.175 Dist. restrs. and SS energy: 15.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -1660.315711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.315711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.017711 (E_RNA) where: Base-Base interactions energy: -1180.809 where: short stacking energy: -511.570 Base-Backbone interact. energy: 1.092 local terms energy: -496.300931 where: bonds (distance) C4'-P energy: -93.950 bonds (distance) P-C4' energy: -98.137 flat angles C4'-P-C4' energy: -109.199 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -124.960 Dist. restrs. and SS energy: 15.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -1567.194388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.194388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.002860 (E_RNA) where: Base-Base interactions energy: -1129.389 where: short stacking energy: -452.843 Base-Backbone interact. energy: -2.534 local terms energy: -453.079959 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -89.739 flat angles C4'-P-C4' energy: -115.478 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -118.020 Dist. restrs. and SS energy: 17.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -1374.245599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.245599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.103991 (E_RNA) where: Base-Base interactions energy: -963.545 where: short stacking energy: -398.050 Base-Backbone interact. energy: 0.197 local terms energy: -430.756197 where: bonds (distance) C4'-P energy: -97.492 bonds (distance) P-C4' energy: -93.430 flat angles C4'-P-C4' energy: -96.096 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -86.069 Dist. restrs. and SS energy: 19.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1365.362674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.362674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.942034 (E_RNA) where: Base-Base interactions energy: -957.698 where: short stacking energy: -399.010 Base-Backbone interact. energy: 0.375 local terms energy: -426.619060 where: bonds (distance) C4'-P energy: -86.445 bonds (distance) P-C4' energy: -89.427 flat angles C4'-P-C4' energy: -102.960 flat angles P-C4'-P energy: -56.364 tors. eta vs tors. theta energy: -91.422 Dist. restrs. and SS energy: 18.579 (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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2043.933213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.933213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.175072 (E_RNA) where: Base-Base interactions energy: -1488.597 where: short stacking energy: -600.609 Base-Backbone interact. energy: -3.943 local terms energy: -557.634826 where: bonds (distance) C4'-P energy: -111.288 bonds (distance) P-C4' energy: -109.628 flat angles C4'-P-C4' energy: -114.447 flat angles P-C4'-P energy: -75.483 tors. eta vs tors. theta energy: -146.789 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -2001.473943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.473943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.714376 (E_RNA) where: Base-Base interactions energy: -1431.236 where: short stacking energy: -617.003 Base-Backbone interact. energy: -1.657 local terms energy: -571.820635 where: bonds (distance) C4'-P energy: -99.612 bonds (distance) P-C4' energy: -113.217 flat angles C4'-P-C4' energy: -119.123 flat angles P-C4'-P energy: -84.737 tors. eta vs tors. theta energy: -155.132 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: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -1898.448790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.448790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.336587 (E_RNA) where: Base-Base interactions energy: -1379.119 where: short stacking energy: -568.841 Base-Backbone interact. energy: -4.099 local terms energy: -528.119015 where: bonds (distance) C4'-P energy: -93.816 bonds (distance) P-C4' energy: -95.258 flat angles C4'-P-C4' energy: -123.402 flat angles P-C4'-P energy: -74.675 tors. eta vs tors. theta energy: -140.968 Dist. restrs. and SS energy: 12.888 (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: 475 Temperature: 1.092857 Total energy: -1875.213277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.213277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.395423 (E_RNA) where: Base-Base interactions energy: -1346.945 where: short stacking energy: -569.439 Base-Backbone interact. energy: 0.903 local terms energy: -546.352667 where: bonds (distance) C4'-P energy: -108.076 bonds (distance) P-C4' energy: -102.847 flat angles C4'-P-C4' energy: -112.969 flat angles P-C4'-P energy: -71.412 tors. eta vs tors. theta energy: -151.049 Dist. restrs. and SS energy: 17.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -1679.575363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.575363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.872085 (E_RNA) where: Base-Base interactions energy: -1207.288 where: short stacking energy: -495.448 Base-Backbone interact. energy: -2.543 local terms energy: -483.040528 where: bonds (distance) C4'-P energy: -82.463 bonds (distance) P-C4' energy: -112.201 flat angles C4'-P-C4' energy: -108.942 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -117.596 Dist. restrs. and SS energy: 13.297 (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: 1 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -1590.514806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.514806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.614281 (E_RNA) where: Base-Base interactions energy: -1174.251 where: short stacking energy: -490.023 Base-Backbone interact. energy: -3.056 local terms energy: -431.307636 where: bonds (distance) C4'-P energy: -87.261 bonds (distance) P-C4' energy: -77.803 flat angles C4'-P-C4' energy: -86.904 flat angles P-C4'-P energy: -59.544 tors. eta vs tors. theta energy: -119.795 Dist. restrs. and SS energy: 18.099 (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: 2 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -1331.853789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.853789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.366877 (E_RNA) where: Base-Base interactions energy: -968.638 where: short stacking energy: -389.638 Base-Backbone interact. energy: -2.480 local terms energy: -376.249447 where: bonds (distance) C4'-P energy: -72.851 bonds (distance) P-C4' energy: -87.521 flat angles C4'-P-C4' energy: -90.954 flat angles P-C4'-P energy: -36.289 tors. eta vs tors. theta energy: -88.634 Dist. restrs. and SS energy: 15.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1341.868171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.868171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.539059 (E_RNA) where: Base-Base interactions energy: -944.707 where: short stacking energy: -376.883 Base-Backbone interact. energy: -2.187 local terms energy: -413.645272 where: bonds (distance) C4'-P energy: -78.786 bonds (distance) P-C4' energy: -102.858 flat angles C4'-P-C4' energy: -94.739 flat angles P-C4'-P energy: -62.768 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: 18.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2079.516354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.516354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.117602 (E_RNA) where: Base-Base interactions energy: -1498.339 where: short stacking energy: -612.894 Base-Backbone interact. energy: -3.121 local terms energy: -583.657925 where: bonds (distance) C4'-P energy: -116.842 bonds (distance) P-C4' energy: -105.478 flat angles C4'-P-C4' energy: -118.092 flat angles P-C4'-P energy: -85.533 tors. eta vs tors. theta energy: -157.713 Dist. restrs. and SS energy: 5.601 (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: 6 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -2002.580933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.580933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.601360 (E_RNA) where: Base-Base interactions energy: -1434.023 where: short stacking energy: -602.636 Base-Backbone interact. energy: -0.404 local terms energy: -572.174885 where: bonds (distance) C4'-P energy: -106.948 bonds (distance) P-C4' energy: -95.746 flat angles C4'-P-C4' energy: -127.512 flat angles P-C4'-P energy: -84.103 tors. eta vs tors. theta energy: -157.866 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: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -1921.999556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.999556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.475837 (E_RNA) where: Base-Base interactions energy: -1387.396 where: short stacking energy: -562.685 Base-Backbone interact. energy: -1.652 local terms energy: -547.428145 where: bonds (distance) C4'-P energy: -95.310 bonds (distance) P-C4' energy: -101.104 flat angles C4'-P-C4' energy: -124.935 flat angles P-C4'-P energy: -78.169 tors. eta vs tors. theta energy: -147.911 Dist. restrs. and SS energy: 14.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -1863.186277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.186277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.929146 (E_RNA) where: Base-Base interactions energy: -1353.360 where: short stacking energy: -558.871 Base-Backbone interact. energy: 2.511 local terms energy: -526.079370 where: bonds (distance) C4'-P energy: -92.244 bonds (distance) P-C4' energy: -105.848 flat angles C4'-P-C4' energy: -107.859 flat angles P-C4'-P energy: -75.655 tors. eta vs tors. theta energy: -144.473 Dist. restrs. and SS energy: 13.743 (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: 4 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -1734.867089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.867089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.951775 (E_RNA) where: Base-Base interactions energy: -1247.540 where: short stacking energy: -542.384 Base-Backbone interact. energy: 2.555 local terms energy: -502.967250 where: bonds (distance) C4'-P energy: -77.519 bonds (distance) P-C4' energy: -108.183 flat angles C4'-P-C4' energy: -91.098 flat angles P-C4'-P energy: -83.377 tors. eta vs tors. theta energy: -142.791 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -1631.242392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.242392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.126568 (E_RNA) where: Base-Base interactions energy: -1173.278 where: short stacking energy: -470.081 Base-Backbone interact. energy: -2.251 local terms energy: -477.598120 where: bonds (distance) C4'-P energy: -87.806 bonds (distance) P-C4' energy: -96.044 flat angles C4'-P-C4' energy: -105.062 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -119.817 Dist. restrs. and SS energy: 21.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -1411.347803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.347803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.797567 (E_RNA) where: Base-Base interactions energy: -998.185 where: short stacking energy: -411.400 Base-Backbone interact. energy: -3.122 local terms energy: -431.490799 where: bonds (distance) C4'-P energy: -84.787 bonds (distance) P-C4' energy: -93.030 flat angles C4'-P-C4' energy: -101.868 flat angles P-C4'-P energy: -63.616 tors. eta vs tors. theta energy: -88.190 Dist. restrs. and SS energy: 21.450 (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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1310.584717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.584717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.003231 (E_RNA) where: Base-Base interactions energy: -933.695 where: short stacking energy: -387.986 Base-Backbone interact. energy: -4.238 local terms energy: -395.070659 where: bonds (distance) C4'-P energy: -83.506 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -97.661 flat angles P-C4'-P energy: -49.625 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: 22.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2044.853760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.853760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.832068 (E_RNA) where: Base-Base interactions energy: -1472.377 where: short stacking energy: -608.294 Base-Backbone interact. energy: 3.716 local terms energy: -581.170655 where: bonds (distance) C4'-P energy: -108.872 bonds (distance) P-C4' energy: -113.929 flat angles C4'-P-C4' energy: -128.340 flat angles P-C4'-P energy: -84.633 tors. eta vs tors. theta energy: -145.397 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: 477 Temperature: 0.964286 Total energy: -1982.404085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.404085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.606544 (E_RNA) where: Base-Base interactions energy: -1418.759 where: short stacking energy: -575.387 Base-Backbone interact. energy: -4.352 local terms energy: -561.494871 where: bonds (distance) C4'-P energy: -105.448 bonds (distance) P-C4' energy: -121.600 flat angles C4'-P-C4' energy: -124.054 flat angles P-C4'-P energy: -63.049 tors. eta vs tors. theta energy: -147.344 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -1949.293496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.293496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.078112 (E_RNA) where: Base-Base interactions energy: -1427.855 where: short stacking energy: -598.678 Base-Backbone interact. energy: -0.301 local terms energy: -535.921891 where: bonds (distance) C4'-P energy: -94.735 bonds (distance) P-C4' energy: -104.356 flat angles C4'-P-C4' energy: -109.089 flat angles P-C4'-P energy: -69.442 tors. eta vs tors. theta energy: -158.300 Dist. restrs. and SS energy: 14.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -1833.136924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.136924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.878049 (E_RNA) where: Base-Base interactions energy: -1347.324 where: short stacking energy: -543.307 Base-Backbone interact. energy: 1.684 local terms energy: -506.237998 where: bonds (distance) C4'-P energy: -93.322 bonds (distance) P-C4' energy: -102.006 flat angles C4'-P-C4' energy: -107.067 flat angles P-C4'-P energy: -59.521 tors. eta vs tors. theta energy: -144.322 Dist. restrs. and SS energy: 18.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -1682.781040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.781040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.449770 (E_RNA) where: Base-Base interactions energy: -1208.938 where: short stacking energy: -515.863 Base-Backbone interact. energy: 0.082 local terms energy: -489.593703 where: bonds (distance) C4'-P energy: -84.345 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -108.484 flat angles P-C4'-P energy: -71.085 tors. eta vs tors. theta energy: -139.165 Dist. restrs. and SS energy: 15.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -1591.289549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.289549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.540856 (E_RNA) where: Base-Base interactions energy: -1172.274 where: short stacking energy: -488.919 Base-Backbone interact. energy: -2.817 local terms energy: -435.450685 where: bonds (distance) C4'-P energy: -87.813 bonds (distance) P-C4' energy: -78.618 flat angles C4'-P-C4' energy: -92.138 flat angles P-C4'-P energy: -66.844 tors. eta vs tors. theta energy: -110.038 Dist. restrs. and SS energy: 19.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -1381.036157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.036157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.175996 (E_RNA) where: Base-Base interactions energy: -954.112 where: short stacking energy: -416.698 Base-Backbone interact. energy: -0.212 local terms energy: -450.851410 where: bonds (distance) C4'-P energy: -85.260 bonds (distance) P-C4' energy: -88.766 flat angles C4'-P-C4' energy: -107.865 flat angles P-C4'-P energy: -66.628 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: 24.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1326.478262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.478262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.994697 (E_RNA) where: Base-Base interactions energy: -959.379 where: short stacking energy: -385.795 Base-Backbone interact. energy: -0.312 local terms energy: -390.303881 where: bonds (distance) C4'-P energy: -84.143 bonds (distance) P-C4' energy: -94.278 flat angles C4'-P-C4' energy: -89.440 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: 23.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2039.989283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.989283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.505565 (E_RNA) where: Base-Base interactions energy: -1473.701 where: short stacking energy: -611.293 Base-Backbone interact. energy: -1.663 local terms energy: -571.141560 where: bonds (distance) C4'-P energy: -112.101 bonds (distance) P-C4' energy: -112.272 flat angles C4'-P-C4' energy: -119.733 flat angles P-C4'-P energy: -79.146 tors. eta vs tors. theta energy: -147.889 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -2003.273220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.273220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.687724 (E_RNA) where: Base-Base interactions energy: -1439.513 where: short stacking energy: -603.063 Base-Backbone interact. energy: -2.596 local terms energy: -565.579641 where: bonds (distance) C4'-P energy: -117.532 bonds (distance) P-C4' energy: -113.049 flat angles C4'-P-C4' energy: -107.764 flat angles P-C4'-P energy: -76.050 tors. eta vs tors. theta energy: -151.184 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -1963.666923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.666923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.980013 (E_RNA) where: Base-Base interactions energy: -1408.176 where: short stacking energy: -578.724 Base-Backbone interact. energy: -2.546 local terms energy: -565.258946 where: bonds (distance) C4'-P energy: -105.348 bonds (distance) P-C4' energy: -118.206 flat angles C4'-P-C4' energy: -114.220 flat angles P-C4'-P energy: -71.808 tors. eta vs tors. theta energy: -155.678 Dist. restrs. and SS energy: 12.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -1829.444208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.915292 (E_RNA) where: Base-Base interactions energy: -1315.714 where: short stacking energy: -538.324 Base-Backbone interact. energy: 1.803 local terms energy: -526.004469 where: bonds (distance) C4'-P energy: -101.811 bonds (distance) P-C4' energy: -92.904 flat angles C4'-P-C4' energy: -118.310 flat angles P-C4'-P energy: -61.888 tors. eta vs tors. theta energy: -151.091 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -1708.929794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.929794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.296635 (E_RNA) where: Base-Base interactions energy: -1203.948 where: short stacking energy: -522.056 Base-Backbone interact. energy: -0.158 local terms energy: -517.190497 where: bonds (distance) C4'-P energy: -78.796 bonds (distance) P-C4' energy: -108.956 flat angles C4'-P-C4' energy: -120.046 flat angles P-C4'-P energy: -72.761 tors. eta vs tors. theta energy: -136.631 Dist. restrs. and SS energy: 12.367 (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: 1 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -1594.495523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.495523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.171624 (E_RNA) where: Base-Base interactions energy: -1162.627 where: short stacking energy: -460.422 Base-Backbone interact. energy: -1.460 local terms energy: -450.084539 where: bonds (distance) C4'-P energy: -71.543 bonds (distance) P-C4' energy: -97.087 flat angles C4'-P-C4' energy: -97.983 flat angles P-C4'-P energy: -69.832 tors. eta vs tors. theta energy: -113.639 Dist. restrs. and SS energy: 19.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -1393.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.054289 (E_RNA) where: Base-Base interactions energy: -995.042 where: short stacking energy: -436.941 Base-Backbone interact. energy: 3.383 local terms energy: -420.395370 where: bonds (distance) C4'-P energy: -81.981 bonds (distance) P-C4' energy: -84.564 flat angles C4'-P-C4' energy: -91.942 flat angles P-C4'-P energy: -65.954 tors. eta vs tors. theta energy: -95.954 Dist. restrs. and SS energy: 18.493 (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: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1303.337446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.337446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.780456 (E_RNA) where: Base-Base interactions energy: -897.012 where: short stacking energy: -382.508 Base-Backbone interact. energy: -4.258 local terms energy: -424.510615 where: bonds (distance) C4'-P energy: -80.811 bonds (distance) P-C4' energy: -101.986 flat angles C4'-P-C4' energy: -89.230 flat angles P-C4'-P energy: -68.373 tors. eta vs tors. theta energy: -84.110 Dist. restrs. and SS energy: 22.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2043.129658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.129658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.198038 (E_RNA) where: Base-Base interactions energy: -1478.548 where: short stacking energy: -598.086 Base-Backbone interact. energy: -2.580 local terms energy: -568.070438 where: bonds (distance) C4'-P energy: -108.340 bonds (distance) P-C4' energy: -119.929 flat angles C4'-P-C4' energy: -118.437 flat angles P-C4'-P energy: -76.268 tors. eta vs tors. theta energy: -145.097 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -1997.710534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.710534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.767633 (E_RNA) where: Base-Base interactions energy: -1430.071 where: short stacking energy: -620.731 Base-Backbone interact. energy: 4.053 local terms energy: -575.750288 where: bonds (distance) C4'-P energy: -100.846 bonds (distance) P-C4' energy: -101.810 flat angles C4'-P-C4' energy: -126.297 flat angles P-C4'-P energy: -85.427 tors. eta vs tors. theta energy: -161.370 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: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -1943.403725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.403725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.070501 (E_RNA) where: Base-Base interactions energy: -1415.053 where: short stacking energy: -582.845 Base-Backbone interact. energy: 0.164 local terms energy: -540.181931 where: bonds (distance) C4'-P energy: -107.133 bonds (distance) P-C4' energy: -98.087 flat angles C4'-P-C4' energy: -111.492 flat angles P-C4'-P energy: -71.064 tors. eta vs tors. theta energy: -152.406 Dist. restrs. and SS energy: 11.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -1780.178839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.178839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.568106 (E_RNA) where: Base-Base interactions energy: -1282.463 where: short stacking energy: -523.272 Base-Backbone interact. energy: 3.155 local terms energy: -509.259770 where: bonds (distance) C4'-P energy: -100.871 bonds (distance) P-C4' energy: -95.718 flat angles C4'-P-C4' energy: -112.386 flat angles P-C4'-P energy: -63.933 tors. eta vs tors. theta energy: -136.352 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: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -1655.142614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.142614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.644401 (E_RNA) where: Base-Base interactions energy: -1187.055 where: short stacking energy: -504.894 Base-Backbone interact. energy: -0.750 local terms energy: -482.838718 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -115.209 flat angles C4'-P-C4' energy: -100.260 flat angles P-C4'-P energy: -71.895 tors. eta vs tors. theta energy: -117.071 Dist. restrs. and SS energy: 15.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -1558.217938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.217938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.360701 (E_RNA) where: Base-Base interactions energy: -1128.773 where: short stacking energy: -462.349 Base-Backbone interact. energy: -3.010 local terms energy: -444.576896 where: bonds (distance) C4'-P energy: -86.813 bonds (distance) P-C4' energy: -94.420 flat angles C4'-P-C4' energy: -98.496 flat angles P-C4'-P energy: -59.448 tors. eta vs tors. theta energy: -105.401 Dist. restrs. and SS energy: 18.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -1411.933899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.933899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.044457 (E_RNA) where: Base-Base interactions energy: -978.332 where: short stacking energy: -407.499 Base-Backbone interact. energy: -0.651 local terms energy: -450.062322 where: bonds (distance) C4'-P energy: -86.354 bonds (distance) P-C4' energy: -104.092 flat angles C4'-P-C4' energy: -103.753 flat angles P-C4'-P energy: -66.134 tors. eta vs tors. theta energy: -89.729 Dist. restrs. and SS energy: 17.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1295.504942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.504942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.676016 (E_RNA) where: Base-Base interactions energy: -960.787 where: short stacking energy: -397.963 Base-Backbone interact. energy: -1.416 local terms energy: -355.472647 where: bonds (distance) C4'-P energy: -68.048 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -78.772 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -85.774 Dist. restrs. and SS energy: 22.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2014.997727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.997727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.522120 (E_RNA) where: Base-Base interactions energy: -1486.983 where: short stacking energy: -600.092 Base-Backbone interact. energy: -3.963 local terms energy: -531.576651 where: bonds (distance) C4'-P energy: -105.824 bonds (distance) P-C4' energy: -100.761 flat angles C4'-P-C4' energy: -113.716 flat angles P-C4'-P energy: -69.812 tors. eta vs tors. theta energy: -141.463 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -1980.685476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.685476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.439350 (E_RNA) where: Base-Base interactions energy: -1433.985 where: short stacking energy: -596.180 Base-Backbone interact. energy: -2.383 local terms energy: -548.071477 where: bonds (distance) C4'-P energy: -102.625 bonds (distance) P-C4' energy: -102.615 flat angles C4'-P-C4' energy: -113.067 flat angles P-C4'-P energy: -75.504 tors. eta vs tors. theta energy: -154.260 Dist. restrs. and SS energy: 3.754 (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: 8 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -1909.664370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.664370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.228326 (E_RNA) where: Base-Base interactions energy: -1380.797 where: short stacking energy: -561.709 Base-Backbone interact. energy: -3.977 local terms energy: -538.454254 where: bonds (distance) C4'-P energy: -101.947 bonds (distance) P-C4' energy: -93.294 flat angles C4'-P-C4' energy: -115.877 flat angles P-C4'-P energy: -73.076 tors. eta vs tors. theta energy: -154.259 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -1797.116772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.116772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.246556 (E_RNA) where: Base-Base interactions energy: -1308.156 where: short stacking energy: -565.105 Base-Backbone interact. energy: -3.226 local terms energy: -496.864813 where: bonds (distance) C4'-P energy: -92.914 bonds (distance) P-C4' energy: -86.035 flat angles C4'-P-C4' energy: -113.676 flat angles P-C4'-P energy: -68.661 tors. eta vs tors. theta energy: -135.579 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: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -1635.281773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.281773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.577032 (E_RNA) where: Base-Base interactions energy: -1171.569 where: short stacking energy: -496.639 Base-Backbone interact. energy: 0.800 local terms energy: -481.808596 where: bonds (distance) C4'-P energy: -94.693 bonds (distance) P-C4' energy: -90.221 flat angles C4'-P-C4' energy: -108.219 flat angles P-C4'-P energy: -71.506 tors. eta vs tors. theta energy: -117.169 Dist. restrs. and SS energy: 17.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -1596.101566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.101566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.682002 (E_RNA) where: Base-Base interactions energy: -1144.249 where: short stacking energy: -470.582 Base-Backbone interact. energy: -5.635 local terms energy: -463.798263 where: bonds (distance) C4'-P energy: -104.161 bonds (distance) P-C4' energy: -86.717 flat angles C4'-P-C4' energy: -105.389 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -112.826 Dist. restrs. and SS energy: 17.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -1361.697097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.697097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.448377 (E_RNA) where: Base-Base interactions energy: -961.160 where: short stacking energy: -385.113 Base-Backbone interact. energy: -2.982 local terms energy: -412.306824 where: bonds (distance) C4'-P energy: -92.841 bonds (distance) P-C4' energy: -95.260 flat angles C4'-P-C4' energy: -84.632 flat angles P-C4'-P energy: -63.936 tors. eta vs tors. theta energy: -75.638 Dist. restrs. and SS energy: 14.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1245.682889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.682889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.562551 (E_RNA) where: Base-Base interactions energy: -890.199 where: short stacking energy: -373.762 Base-Backbone interact. energy: 0.109 local terms energy: -377.472111 where: bonds (distance) C4'-P energy: -73.827 bonds (distance) P-C4' energy: -81.747 flat angles C4'-P-C4' energy: -100.965 flat angles P-C4'-P energy: -47.801 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: 21.880 (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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2037.485031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.485031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.924380 (E_RNA) where: Base-Base interactions energy: -1493.477 where: short stacking energy: -608.139 Base-Backbone interact. energy: -2.638 local terms energy: -547.808989 where: bonds (distance) C4'-P energy: -104.261 bonds (distance) P-C4' energy: -102.763 flat angles C4'-P-C4' energy: -112.673 flat angles P-C4'-P energy: -81.920 tors. eta vs tors. theta energy: -146.192 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -1997.629527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.629527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.492426 (E_RNA) where: Base-Base interactions energy: -1437.697 where: short stacking energy: -611.935 Base-Backbone interact. energy: 0.309 local terms energy: -566.104357 where: bonds (distance) C4'-P energy: -98.045 bonds (distance) P-C4' energy: -98.588 flat angles C4'-P-C4' energy: -134.385 flat angles P-C4'-P energy: -76.754 tors. eta vs tors. theta energy: -158.332 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: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -1916.230448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.230448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.449027 (E_RNA) where: Base-Base interactions energy: -1402.614 where: short stacking energy: -579.482 Base-Backbone interact. energy: -0.126 local terms energy: -527.708583 where: bonds (distance) C4'-P energy: -91.754 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -105.169 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -144.148 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -1819.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.862364 (E_RNA) where: Base-Base interactions energy: -1317.479 where: short stacking energy: -544.331 Base-Backbone interact. energy: -2.479 local terms energy: -512.903977 where: bonds (distance) C4'-P energy: -86.687 bonds (distance) P-C4' energy: -107.000 flat angles C4'-P-C4' energy: -117.688 flat angles P-C4'-P energy: -69.897 tors. eta vs tors. theta energy: -131.632 Dist. restrs. and SS energy: 13.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -1678.369531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.369531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.180516 (E_RNA) where: Base-Base interactions energy: -1181.462 where: short stacking energy: -511.386 Base-Backbone interact. energy: -4.221 local terms energy: -509.497391 where: bonds (distance) C4'-P energy: -99.718 bonds (distance) P-C4' energy: -99.526 flat angles C4'-P-C4' energy: -98.435 flat angles P-C4'-P energy: -85.959 tors. eta vs tors. theta energy: -125.859 Dist. restrs. and SS energy: 16.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -1600.562613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.562613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.151003 (E_RNA) where: Base-Base interactions energy: -1160.067 where: short stacking energy: -497.691 Base-Backbone interact. energy: -0.906 local terms energy: -458.177446 where: bonds (distance) C4'-P energy: -90.199 bonds (distance) P-C4' energy: -87.716 flat angles C4'-P-C4' energy: -98.531 flat angles P-C4'-P energy: -67.144 tors. eta vs tors. theta energy: -114.588 Dist. restrs. and SS energy: 18.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -1399.154530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.154530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.380796 (E_RNA) where: Base-Base interactions energy: -967.836 where: short stacking energy: -412.290 Base-Backbone interact. energy: 4.286 local terms energy: -447.830944 where: bonds (distance) C4'-P energy: -96.355 bonds (distance) P-C4' energy: -82.133 flat angles C4'-P-C4' energy: -107.010 flat angles P-C4'-P energy: -67.079 tors. eta vs tors. theta energy: -95.254 Dist. restrs. and SS energy: 12.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1246.815032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.815032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.820328 (E_RNA) where: Base-Base interactions energy: -912.248 where: short stacking energy: -386.785 Base-Backbone interact. energy: 1.242 local terms energy: -364.814126 where: bonds (distance) C4'-P energy: -66.245 bonds (distance) P-C4' energy: -98.191 flat angles C4'-P-C4' energy: -80.260 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: 29.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2040.490248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.490248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.527948 (E_RNA) where: Base-Base interactions energy: -1479.230 where: short stacking energy: -591.566 Base-Backbone interact. energy: -0.184 local terms energy: -568.114147 where: bonds (distance) C4'-P energy: -104.426 bonds (distance) P-C4' energy: -121.822 flat angles C4'-P-C4' energy: -116.088 flat angles P-C4'-P energy: -77.172 tors. eta vs tors. theta energy: -148.606 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -2018.930105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.930105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.475441 (E_RNA) where: Base-Base interactions energy: -1434.410 where: short stacking energy: -614.435 Base-Backbone interact. energy: -2.557 local terms energy: -587.508561 where: bonds (distance) C4'-P energy: -103.601 bonds (distance) P-C4' energy: -110.575 flat angles C4'-P-C4' energy: -132.206 flat angles P-C4'-P energy: -81.230 tors. eta vs tors. theta energy: -159.897 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -1934.761298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.761298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.061778 (E_RNA) where: Base-Base interactions energy: -1399.905 where: short stacking energy: -577.374 Base-Backbone interact. energy: 0.984 local terms energy: -543.141510 where: bonds (distance) C4'-P energy: -99.173 bonds (distance) P-C4' energy: -100.579 flat angles C4'-P-C4' energy: -115.608 flat angles P-C4'-P energy: -75.927 tors. eta vs tors. theta energy: -151.855 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: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -1817.195669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.195669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.241763 (E_RNA) where: Base-Base interactions energy: -1322.821 where: short stacking energy: -570.053 Base-Backbone interact. energy: -4.583 local terms energy: -497.837403 where: bonds (distance) C4'-P energy: -100.230 bonds (distance) P-C4' energy: -94.702 flat angles C4'-P-C4' energy: -99.935 flat angles P-C4'-P energy: -59.040 tors. eta vs tors. theta energy: -143.931 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -1645.986288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.986288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.536624 (E_RNA) where: Base-Base interactions energy: -1188.995 where: short stacking energy: -515.583 Base-Backbone interact. energy: -1.022 local terms energy: -475.518735 where: bonds (distance) C4'-P energy: -95.511 bonds (distance) P-C4' energy: -98.494 flat angles C4'-P-C4' energy: -100.466 flat angles P-C4'-P energy: -67.453 tors. eta vs tors. theta energy: -113.595 Dist. restrs. and SS energy: 19.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -1631.475926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.475926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.570879 (E_RNA) where: Base-Base interactions energy: -1171.066 where: short stacking energy: -522.657 Base-Backbone interact. energy: -1.892 local terms energy: -470.613605 where: bonds (distance) C4'-P energy: -97.959 bonds (distance) P-C4' energy: -83.956 flat angles C4'-P-C4' energy: -91.729 flat angles P-C4'-P energy: -61.059 tors. eta vs tors. theta energy: -135.911 Dist. restrs. and SS energy: 12.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -1393.363318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.555693 (E_RNA) where: Base-Base interactions energy: -964.176 where: short stacking energy: -415.554 Base-Backbone interact. energy: -4.662 local terms energy: -441.717732 where: bonds (distance) C4'-P energy: -101.294 bonds (distance) P-C4' energy: -100.116 flat angles C4'-P-C4' energy: -88.137 flat angles P-C4'-P energy: -60.959 tors. eta vs tors. theta energy: -91.212 Dist. restrs. and SS energy: 17.192 (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: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1306.991318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.991318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.015229 (E_RNA) where: Base-Base interactions energy: -923.740 where: short stacking energy: -365.774 Base-Backbone interact. energy: -1.808 local terms energy: -394.467607 where: bonds (distance) C4'-P energy: -82.567 bonds (distance) P-C4' energy: -80.125 flat angles C4'-P-C4' energy: -101.116 flat angles P-C4'-P energy: -56.344 tors. eta vs tors. theta energy: -74.316 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2060.533738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.533738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.666706 (E_RNA) where: Base-Base interactions energy: -1486.351 where: short stacking energy: -593.409 Base-Backbone interact. energy: 1.209 local terms energy: -586.524337 where: bonds (distance) C4'-P energy: -115.243 bonds (distance) P-C4' energy: -121.517 flat angles C4'-P-C4' energy: -119.788 flat angles P-C4'-P energy: -81.585 tors. eta vs tors. theta energy: -148.390 Dist. restrs. and SS energy: 11.133 (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: 6 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -2011.904876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.904876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.191326 (E_RNA) where: Base-Base interactions energy: -1417.179 where: short stacking energy: -612.124 Base-Backbone interact. energy: -2.368 local terms energy: -597.644406 where: bonds (distance) C4'-P energy: -111.026 bonds (distance) P-C4' energy: -108.860 flat angles C4'-P-C4' energy: -128.929 flat angles P-C4'-P energy: -89.360 tors. eta vs tors. theta energy: -159.469 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -1916.987887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.987887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.621831 (E_RNA) where: Base-Base interactions energy: -1394.285 where: short stacking energy: -569.373 Base-Backbone interact. energy: 4.770 local terms energy: -538.107154 where: bonds (distance) C4'-P energy: -110.272 bonds (distance) P-C4' energy: -98.651 flat angles C4'-P-C4' energy: -109.598 flat angles P-C4'-P energy: -74.735 tors. eta vs tors. theta energy: -144.851 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -1810.686518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.686518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.806156 (E_RNA) where: Base-Base interactions energy: -1303.137 where: short stacking energy: -524.574 Base-Backbone interact. energy: 0.188 local terms energy: -514.857198 where: bonds (distance) C4'-P energy: -101.917 bonds (distance) P-C4' energy: -107.329 flat angles C4'-P-C4' energy: -103.223 flat angles P-C4'-P energy: -67.119 tors. eta vs tors. theta energy: -135.270 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -1665.267829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.267829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.728657 (E_RNA) where: Base-Base interactions energy: -1212.559 where: short stacking energy: -498.373 Base-Backbone interact. energy: 1.566 local terms energy: -470.735591 where: bonds (distance) C4'-P energy: -95.353 bonds (distance) P-C4' energy: -96.119 flat angles C4'-P-C4' energy: -101.637 flat angles P-C4'-P energy: -65.839 tors. eta vs tors. theta energy: -111.787 Dist. restrs. and SS energy: 16.461 (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: 4 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -1637.096272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.096272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.748227 (E_RNA) where: Base-Base interactions energy: -1159.721 where: short stacking energy: -505.992 Base-Backbone interact. energy: 0.507 local terms energy: -494.534884 where: bonds (distance) C4'-P energy: -87.366 bonds (distance) P-C4' energy: -96.665 flat angles C4'-P-C4' energy: -94.065 flat angles P-C4'-P energy: -87.864 tors. eta vs tors. theta energy: -128.574 Dist. restrs. and SS energy: 16.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -1422.237604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.237604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.386261 (E_RNA) where: Base-Base interactions energy: -999.000 where: short stacking energy: -426.626 Base-Backbone interact. energy: -2.752 local terms energy: -436.634373 where: bonds (distance) C4'-P energy: -102.648 bonds (distance) P-C4' energy: -95.279 flat angles C4'-P-C4' energy: -77.683 flat angles P-C4'-P energy: -66.598 tors. eta vs tors. theta energy: -94.427 Dist. restrs. and SS energy: 16.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1296.475971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.475971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.605006 (E_RNA) where: Base-Base interactions energy: -935.214 where: short stacking energy: -388.670 Base-Backbone interact. energy: -0.366 local terms energy: -373.025416 where: bonds (distance) C4'-P energy: -89.390 bonds (distance) P-C4' energy: -78.753 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: 12.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2049.195311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.195311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.850493 (E_RNA) where: Base-Base interactions energy: -1486.726 where: short stacking energy: -616.839 Base-Backbone interact. energy: -2.658 local terms energy: -568.466489 where: bonds (distance) C4'-P energy: -111.033 bonds (distance) P-C4' energy: -107.171 flat angles C4'-P-C4' energy: -120.002 flat angles P-C4'-P energy: -81.934 tors. eta vs tors. theta energy: -148.328 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -2023.894856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.894856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.632381 (E_RNA) where: Base-Base interactions energy: -1441.217 where: short stacking energy: -610.251 Base-Backbone interact. energy: -1.275 local terms energy: -586.140209 where: bonds (distance) C4'-P energy: -113.353 bonds (distance) P-C4' energy: -110.038 flat angles C4'-P-C4' energy: -124.284 flat angles P-C4'-P energy: -79.946 tors. eta vs tors. theta energy: -158.519 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: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -1904.791787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.791787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.036446 (E_RNA) where: Base-Base interactions energy: -1373.012 where: short stacking energy: -583.538 Base-Backbone interact. energy: 2.136 local terms energy: -546.160719 where: bonds (distance) C4'-P energy: -103.925 bonds (distance) P-C4' energy: -100.869 flat angles C4'-P-C4' energy: -125.186 flat angles P-C4'-P energy: -71.388 tors. eta vs tors. theta energy: -144.793 Dist. restrs. and SS energy: 12.245 (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: 5 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -1832.352486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.352486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.070506 (E_RNA) where: Base-Base interactions energy: -1358.477 where: short stacking energy: -560.036 Base-Backbone interact. energy: -2.107 local terms energy: -485.486101 where: bonds (distance) C4'-P energy: -97.791 bonds (distance) P-C4' energy: -75.464 flat angles C4'-P-C4' energy: -111.190 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -141.262 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: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -1676.148402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.148402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.733153 (E_RNA) where: Base-Base interactions energy: -1218.185 where: short stacking energy: -506.971 Base-Backbone interact. energy: 3.367 local terms energy: -480.914979 where: bonds (distance) C4'-P energy: -96.786 bonds (distance) P-C4' energy: -95.547 flat angles C4'-P-C4' energy: -104.506 flat angles P-C4'-P energy: -64.545 tors. eta vs tors. theta energy: -119.530 Dist. restrs. and SS energy: 19.585 (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: 4 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -1629.784695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.784695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.514607 (E_RNA) where: Base-Base interactions energy: -1198.586 where: short stacking energy: -495.891 Base-Backbone interact. energy: -3.660 local terms energy: -445.267856 where: bonds (distance) C4'-P energy: -91.868 bonds (distance) P-C4' energy: -75.788 flat angles C4'-P-C4' energy: -95.185 flat angles P-C4'-P energy: -58.734 tors. eta vs tors. theta energy: -123.694 Dist. restrs. and SS energy: 17.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -1392.621747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.621747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.785983 (E_RNA) where: Base-Base interactions energy: -988.614 where: short stacking energy: -402.221 Base-Backbone interact. energy: -1.878 local terms energy: -420.293107 where: bonds (distance) C4'-P energy: -80.221 bonds (distance) P-C4' energy: -88.292 flat angles C4'-P-C4' energy: -90.235 flat angles P-C4'-P energy: -60.203 tors. eta vs tors. theta energy: -101.342 Dist. restrs. and SS energy: 18.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1311.449317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.449317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.530495 (E_RNA) where: Base-Base interactions energy: -919.657 where: short stacking energy: -384.981 Base-Backbone interact. energy: -2.375 local terms energy: -406.498673 where: bonds (distance) C4'-P energy: -85.952 bonds (distance) P-C4' energy: -105.030 flat angles C4'-P-C4' energy: -78.974 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -98.797 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2031.826992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.826992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.397498 (E_RNA) where: Base-Base interactions energy: -1474.654 where: short stacking energy: -593.603 Base-Backbone interact. energy: 2.119 local terms energy: -567.862370 where: bonds (distance) C4'-P energy: -115.297 bonds (distance) P-C4' energy: -111.175 flat angles C4'-P-C4' energy: -112.719 flat angles P-C4'-P energy: -80.829 tors. eta vs tors. theta energy: -147.842 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -2006.679760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.679760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.658968 (E_RNA) where: Base-Base interactions energy: -1437.680 where: short stacking energy: -614.384 Base-Backbone interact. energy: -1.962 local terms energy: -571.016459 where: bonds (distance) C4'-P energy: -92.964 bonds (distance) P-C4' energy: -106.679 flat angles C4'-P-C4' energy: -125.894 flat angles P-C4'-P energy: -88.715 tors. eta vs tors. theta energy: -156.764 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -1909.133642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.133642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.233999 (E_RNA) where: Base-Base interactions energy: -1384.852 where: short stacking energy: -580.648 Base-Backbone interact. energy: -2.595 local terms energy: -537.787373 where: bonds (distance) C4'-P energy: -104.908 bonds (distance) P-C4' energy: -95.300 flat angles C4'-P-C4' energy: -114.443 flat angles P-C4'-P energy: -75.732 tors. eta vs tors. theta energy: -147.405 Dist. restrs. and SS energy: 16.100 (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: 5 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -1830.418064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.418064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.600058 (E_RNA) where: Base-Base interactions energy: -1334.233 where: short stacking energy: -524.831 Base-Backbone interact. energy: -1.250 local terms energy: -506.117446 where: bonds (distance) C4'-P energy: -102.117 bonds (distance) P-C4' energy: -100.031 flat angles C4'-P-C4' energy: -110.071 flat angles P-C4'-P energy: -53.501 tors. eta vs tors. theta energy: -140.397 Dist. restrs. and SS energy: 11.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -1639.387160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.387160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.354817 (E_RNA) where: Base-Base interactions energy: -1192.494 where: short stacking energy: -493.932 Base-Backbone interact. energy: -2.869 local terms energy: -462.991025 where: bonds (distance) C4'-P energy: -86.204 bonds (distance) P-C4' energy: -98.554 flat angles C4'-P-C4' energy: -102.719 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -120.104 Dist. restrs. and SS energy: 18.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -1652.978315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.978315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.622509 (E_RNA) where: Base-Base interactions energy: -1168.884 where: short stacking energy: -499.166 Base-Backbone interact. energy: -2.555 local terms energy: -494.183212 where: bonds (distance) C4'-P energy: -96.002 bonds (distance) P-C4' energy: -90.624 flat angles C4'-P-C4' energy: -110.224 flat angles P-C4'-P energy: -74.582 tors. eta vs tors. theta energy: -122.751 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -1431.701520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.701520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.914711 (E_RNA) where: Base-Base interactions energy: -1033.665 where: short stacking energy: -407.362 Base-Backbone interact. energy: -0.397 local terms energy: -412.852794 where: bonds (distance) C4'-P energy: -89.557 bonds (distance) P-C4' energy: -75.319 flat angles C4'-P-C4' energy: -87.128 flat angles P-C4'-P energy: -72.432 tors. eta vs tors. theta energy: -88.417 Dist. restrs. and SS energy: 15.213 (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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1267.599447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.599447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.981590 (E_RNA) where: Base-Base interactions energy: -919.152 where: short stacking energy: -399.296 Base-Backbone interact. energy: -3.335 local terms energy: -364.494280 where: bonds (distance) C4'-P energy: -89.069 bonds (distance) P-C4' energy: -75.771 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: 19.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2044.142750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.142750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.509188 (E_RNA) where: Base-Base interactions energy: -1468.429 where: short stacking energy: -593.270 Base-Backbone interact. energy: -4.033 local terms energy: -580.047012 where: bonds (distance) C4'-P energy: -105.291 bonds (distance) P-C4' energy: -116.093 flat angles C4'-P-C4' energy: -124.985 flat angles P-C4'-P energy: -81.672 tors. eta vs tors. theta energy: -152.007 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -1996.291429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.291429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.898920 (E_RNA) where: Base-Base interactions energy: -1430.990 where: short stacking energy: -617.535 Base-Backbone interact. energy: 1.647 local terms energy: -572.556431 where: bonds (distance) C4'-P energy: -93.206 bonds (distance) P-C4' energy: -119.983 flat angles C4'-P-C4' energy: -119.045 flat angles P-C4'-P energy: -83.924 tors. eta vs tors. theta energy: -156.399 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -1941.301345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.301345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.657586 (E_RNA) where: Base-Base interactions energy: -1390.232 where: short stacking energy: -591.938 Base-Backbone interact. energy: -3.182 local terms energy: -559.243957 where: bonds (distance) C4'-P energy: -95.873 bonds (distance) P-C4' energy: -111.435 flat angles C4'-P-C4' energy: -131.178 flat angles P-C4'-P energy: -80.001 tors. eta vs tors. theta energy: -140.757 Dist. restrs. and SS energy: 11.356 (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: 486 Temperature: 1.092857 Total energy: -1794.985151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.985151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.692185 (E_RNA) where: Base-Base interactions energy: -1316.508 where: short stacking energy: -530.883 Base-Backbone interact. energy: -0.435 local terms energy: -488.749207 where: bonds (distance) C4'-P energy: -87.805 bonds (distance) P-C4' energy: -94.479 flat angles C4'-P-C4' energy: -107.162 flat angles P-C4'-P energy: -60.594 tors. eta vs tors. theta energy: -138.709 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: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -1670.800262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.800262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.981847 (E_RNA) where: Base-Base interactions energy: -1181.777 where: short stacking energy: -497.014 Base-Backbone interact. energy: 0.224 local terms energy: -502.429080 where: bonds (distance) C4'-P energy: -99.204 bonds (distance) P-C4' energy: -90.186 flat angles C4'-P-C4' energy: -120.984 flat angles P-C4'-P energy: -64.531 tors. eta vs tors. theta energy: -127.525 Dist. restrs. and SS energy: 13.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -1617.183228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.183228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.300519 (E_RNA) where: Base-Base interactions energy: -1179.901 where: short stacking energy: -472.202 Base-Backbone interact. energy: -3.715 local terms energy: -455.684784 where: bonds (distance) C4'-P energy: -79.664 bonds (distance) P-C4' energy: -99.076 flat angles C4'-P-C4' energy: -99.039 flat angles P-C4'-P energy: -64.112 tors. eta vs tors. theta energy: -113.794 Dist. restrs. and SS energy: 22.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -1401.376371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.376371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.518054 (E_RNA) where: Base-Base interactions energy: -1026.611 where: short stacking energy: -425.655 Base-Backbone interact. energy: 5.807 local terms energy: -394.714026 where: bonds (distance) C4'-P energy: -73.876 bonds (distance) P-C4' energy: -81.391 flat angles C4'-P-C4' energy: -89.940 flat angles P-C4'-P energy: -54.994 tors. eta vs tors. theta energy: -94.513 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1276.326888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.326888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.785773 (E_RNA) where: Base-Base interactions energy: -912.706 where: short stacking energy: -386.286 Base-Backbone interact. energy: -1.810 local terms energy: -385.269635 where: bonds (distance) C4'-P energy: -93.502 bonds (distance) P-C4' energy: -96.308 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -53.308 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: 23.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2067.330667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.330667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.170005 (E_RNA) where: Base-Base interactions energy: -1485.532 where: short stacking energy: -603.077 Base-Backbone interact. energy: -1.514 local terms energy: -591.123807 where: bonds (distance) C4'-P energy: -108.687 bonds (distance) P-C4' energy: -121.562 flat angles C4'-P-C4' energy: -117.561 flat angles P-C4'-P energy: -93.901 tors. eta vs tors. theta energy: -149.413 Dist. restrs. and SS energy: 10.839 (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: 6 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -1991.564835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.564835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.579739 (E_RNA) where: Base-Base interactions energy: -1417.538 where: short stacking energy: -586.722 Base-Backbone interact. energy: -2.908 local terms energy: -576.133774 where: bonds (distance) C4'-P energy: -98.800 bonds (distance) P-C4' energy: -109.814 flat angles C4'-P-C4' energy: -125.519 flat angles P-C4'-P energy: -73.561 tors. eta vs tors. theta energy: -168.439 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -1925.680806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.680806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.514890 (E_RNA) where: Base-Base interactions energy: -1388.001 where: short stacking energy: -570.586 Base-Backbone interact. energy: 1.650 local terms energy: -549.163553 where: bonds (distance) C4'-P energy: -100.391 bonds (distance) P-C4' energy: -110.946 flat angles C4'-P-C4' energy: -125.747 flat angles P-C4'-P energy: -75.739 tors. eta vs tors. theta energy: -136.340 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -1827.507937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.507937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.094757 (E_RNA) where: Base-Base interactions energy: -1335.163 where: short stacking energy: -536.229 Base-Backbone interact. energy: -1.978 local terms energy: -498.954110 where: bonds (distance) C4'-P energy: -82.332 bonds (distance) P-C4' energy: -104.977 flat angles C4'-P-C4' energy: -116.583 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -138.340 Dist. restrs. and SS energy: 8.587 (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: 4 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -1711.125339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.125339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.486015 (E_RNA) where: Base-Base interactions energy: -1219.523 where: short stacking energy: -518.214 Base-Backbone interact. energy: 2.651 local terms energy: -510.614728 where: bonds (distance) C4'-P energy: -94.370 bonds (distance) P-C4' energy: -92.175 flat angles C4'-P-C4' energy: -116.889 flat angles P-C4'-P energy: -75.523 tors. eta vs tors. theta energy: -131.657 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -1624.343322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.343322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.925565 (E_RNA) where: Base-Base interactions energy: -1184.210 where: short stacking energy: -491.974 Base-Backbone interact. energy: 2.681 local terms energy: -462.396805 where: bonds (distance) C4'-P energy: -81.700 bonds (distance) P-C4' energy: -90.654 flat angles C4'-P-C4' energy: -106.821 flat angles P-C4'-P energy: -63.963 tors. eta vs tors. theta energy: -119.260 Dist. restrs. and SS energy: 19.582 (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: 3 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -1365.974636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.974636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.019175 (E_RNA) where: Base-Base interactions energy: -984.034 where: short stacking energy: -406.739 Base-Backbone interact. energy: 2.359 local terms energy: -408.343464 where: bonds (distance) C4'-P energy: -75.218 bonds (distance) P-C4' energy: -93.901 flat angles C4'-P-C4' energy: -92.030 flat angles P-C4'-P energy: -64.486 tors. eta vs tors. theta energy: -82.709 Dist. restrs. and SS energy: 24.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1291.406456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.406456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.216315 (E_RNA) where: Base-Base interactions energy: -926.366 where: short stacking energy: -374.307 Base-Backbone interact. energy: 4.567 local terms energy: -397.417025 where: bonds (distance) C4'-P energy: -90.340 bonds (distance) P-C4' energy: -98.689 flat angles C4'-P-C4' energy: -92.048 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: 27.810 (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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2077.475135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.475135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.790211 (E_RNA) where: Base-Base interactions energy: -1507.403 where: short stacking energy: -628.100 Base-Backbone interact. energy: -2.276 local terms energy: -577.111599 where: bonds (distance) C4'-P energy: -106.594 bonds (distance) P-C4' energy: -106.664 flat angles C4'-P-C4' energy: -127.560 flat angles P-C4'-P energy: -82.170 tors. eta vs tors. theta energy: -154.124 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: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -2002.976942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.976942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.607264 (E_RNA) where: Base-Base interactions energy: -1427.497 where: short stacking energy: -596.083 Base-Backbone interact. energy: -2.824 local terms energy: -578.286107 where: bonds (distance) C4'-P energy: -113.028 bonds (distance) P-C4' energy: -103.709 flat angles C4'-P-C4' energy: -119.938 flat angles P-C4'-P energy: -79.274 tors. eta vs tors. theta energy: -162.338 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -1899.317646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.317646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.736112 (E_RNA) where: Base-Base interactions energy: -1378.310 where: short stacking energy: -582.326 Base-Backbone interact. energy: 0.348 local terms energy: -534.774645 where: bonds (distance) C4'-P energy: -88.559 bonds (distance) P-C4' energy: -112.177 flat angles C4'-P-C4' energy: -107.559 flat angles P-C4'-P energy: -80.321 tors. eta vs tors. theta energy: -146.159 Dist. restrs. and SS energy: 13.418 (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: 5 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -1845.027348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.027348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.798601 (E_RNA) where: Base-Base interactions energy: -1347.763 where: short stacking energy: -532.450 Base-Backbone interact. energy: 1.262 local terms energy: -507.297677 where: bonds (distance) C4'-P energy: -93.379 bonds (distance) P-C4' energy: -107.765 flat angles C4'-P-C4' energy: -108.268 flat angles P-C4'-P energy: -63.387 tors. eta vs tors. theta energy: -134.499 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -1710.325105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.325105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.018009 (E_RNA) where: Base-Base interactions energy: -1220.071 where: short stacking energy: -504.103 Base-Backbone interact. energy: -2.092 local terms energy: -503.854730 where: bonds (distance) C4'-P energy: -95.281 bonds (distance) P-C4' energy: -97.481 flat angles C4'-P-C4' energy: -115.995 flat angles P-C4'-P energy: -76.577 tors. eta vs tors. theta energy: -118.521 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: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -1591.719270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.719270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.809116 (E_RNA) where: Base-Base interactions energy: -1145.042 where: short stacking energy: -473.407 Base-Backbone interact. energy: -2.423 local terms energy: -463.344272 where: bonds (distance) C4'-P energy: -81.268 bonds (distance) P-C4' energy: -91.051 flat angles C4'-P-C4' energy: -113.901 flat angles P-C4'-P energy: -63.267 tors. eta vs tors. theta energy: -113.858 Dist. restrs. and SS energy: 19.090 (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: 3 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -1323.109107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.109107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.352738 (E_RNA) where: Base-Base interactions energy: -955.731 where: short stacking energy: -390.564 Base-Backbone interact. energy: -0.887 local terms energy: -393.734416 where: bonds (distance) C4'-P energy: -71.609 bonds (distance) P-C4' energy: -99.226 flat angles C4'-P-C4' energy: -89.288 flat angles P-C4'-P energy: -62.480 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: 27.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1311.927284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.927284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.807394 (E_RNA) where: Base-Base interactions energy: -948.618 where: short stacking energy: -398.501 Base-Backbone interact. energy: 0.338 local terms energy: -384.527246 where: bonds (distance) C4'-P energy: -67.811 bonds (distance) P-C4' energy: -86.112 flat angles C4'-P-C4' energy: -82.317 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -93.891 Dist. restrs. and SS energy: 20.880 (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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2064.088758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.088758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.952911 (E_RNA) where: Base-Base interactions energy: -1516.790 where: short stacking energy: -610.075 Base-Backbone interact. energy: -2.781 local terms energy: -555.382249 where: bonds (distance) C4'-P energy: -98.262 bonds (distance) P-C4' energy: -103.125 flat angles C4'-P-C4' energy: -122.146 flat angles P-C4'-P energy: -73.709 tors. eta vs tors. theta energy: -158.140 Dist. restrs. and SS energy: 10.864 (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: 6 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -2009.235754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.235754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.817582 (E_RNA) where: Base-Base interactions energy: -1441.672 where: short stacking energy: -606.758 Base-Backbone interact. energy: -1.331 local terms energy: -568.814546 where: bonds (distance) C4'-P energy: -109.379 bonds (distance) P-C4' energy: -97.171 flat angles C4'-P-C4' energy: -115.516 flat angles P-C4'-P energy: -81.467 tors. eta vs tors. theta energy: -165.281 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -1901.627044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.935315 (E_RNA) where: Base-Base interactions energy: -1379.922 where: short stacking energy: -581.020 Base-Backbone interact. energy: 0.767 local terms energy: -532.780472 where: bonds (distance) C4'-P energy: -104.938 bonds (distance) P-C4' energy: -102.669 flat angles C4'-P-C4' energy: -111.890 flat angles P-C4'-P energy: -78.896 tors. eta vs tors. theta energy: -134.387 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -1848.438361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.438361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.471062 (E_RNA) where: Base-Base interactions energy: -1338.484 where: short stacking energy: -545.807 Base-Backbone interact. energy: 2.653 local terms energy: -521.639627 where: bonds (distance) C4'-P energy: -90.741 bonds (distance) P-C4' energy: -104.906 flat angles C4'-P-C4' energy: -108.101 flat angles P-C4'-P energy: -77.335 tors. eta vs tors. theta energy: -140.556 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -1690.153222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.153222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.708648 (E_RNA) where: Base-Base interactions energy: -1231.168 where: short stacking energy: -519.826 Base-Backbone interact. energy: -1.360 local terms energy: -475.180329 where: bonds (distance) C4'-P energy: -82.092 bonds (distance) P-C4' energy: -92.111 flat angles C4'-P-C4' energy: -117.534 flat angles P-C4'-P energy: -64.596 tors. eta vs tors. theta energy: -118.846 Dist. restrs. and SS energy: 17.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -1576.359766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.359766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.935688 (E_RNA) where: Base-Base interactions energy: -1120.807 where: short stacking energy: -469.479 Base-Backbone interact. energy: -1.698 local terms energy: -470.431458 where: bonds (distance) C4'-P energy: -107.033 bonds (distance) P-C4' energy: -107.743 flat angles C4'-P-C4' energy: -98.500 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 16.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -1354.579916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.579916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.176553 (E_RNA) where: Base-Base interactions energy: -942.403 where: short stacking energy: -403.334 Base-Backbone interact. energy: -2.048 local terms energy: -432.724868 where: bonds (distance) C4'-P energy: -79.300 bonds (distance) P-C4' energy: -103.074 flat angles C4'-P-C4' energy: -103.669 flat angles P-C4'-P energy: -61.246 tors. eta vs tors. theta energy: -85.436 Dist. restrs. and SS energy: 22.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1247.601391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.601391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.735856 (E_RNA) where: Base-Base interactions energy: -907.671 where: short stacking energy: -345.527 Base-Backbone interact. energy: 0.292 local terms energy: -358.357078 where: bonds (distance) C4'-P energy: -63.705 bonds (distance) P-C4' energy: -83.422 flat angles C4'-P-C4' energy: -84.885 flat angles P-C4'-P energy: -61.341 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 18.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2054.232213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.232213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.923362 (E_RNA) where: Base-Base interactions energy: -1466.873 where: short stacking energy: -638.838 Base-Backbone interact. energy: -1.573 local terms energy: -589.476878 where: bonds (distance) C4'-P energy: -108.033 bonds (distance) P-C4' energy: -109.980 flat angles C4'-P-C4' energy: -125.967 flat angles P-C4'-P energy: -83.632 tors. eta vs tors. theta energy: -161.865 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -1983.864337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.864337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.402189 (E_RNA) where: Base-Base interactions energy: -1420.348 where: short stacking energy: -563.756 Base-Backbone interact. energy: -2.436 local terms energy: -571.618562 where: bonds (distance) C4'-P energy: -116.041 bonds (distance) P-C4' energy: -111.906 flat angles C4'-P-C4' energy: -105.584 flat angles P-C4'-P energy: -93.206 tors. eta vs tors. theta energy: -144.882 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -1881.670985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.670985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.883011 (E_RNA) where: Base-Base interactions energy: -1339.392 where: short stacking energy: -559.907 Base-Backbone interact. energy: -1.050 local terms energy: -555.440908 where: bonds (distance) C4'-P energy: -109.578 bonds (distance) P-C4' energy: -121.913 flat angles C4'-P-C4' energy: -108.867 flat angles P-C4'-P energy: -77.623 tors. eta vs tors. theta energy: -137.459 Dist. restrs. and SS energy: 14.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -1875.850813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.850813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.623770 (E_RNA) where: Base-Base interactions energy: -1335.337 where: short stacking energy: -545.978 Base-Backbone interact. energy: 2.305 local terms energy: -553.591971 where: bonds (distance) C4'-P energy: -106.171 bonds (distance) P-C4' energy: -112.771 flat angles C4'-P-C4' energy: -112.206 flat angles P-C4'-P energy: -85.415 tors. eta vs tors. theta energy: -137.028 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -1694.284450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.284450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.315129 (E_RNA) where: Base-Base interactions energy: -1200.186 where: short stacking energy: -497.499 Base-Backbone interact. energy: -1.146 local terms energy: -509.982420 where: bonds (distance) C4'-P energy: -88.869 bonds (distance) P-C4' energy: -111.163 flat angles C4'-P-C4' energy: -117.122 flat angles P-C4'-P energy: -73.993 tors. eta vs tors. theta energy: -118.835 Dist. restrs. and SS energy: 17.031 (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: 1 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -1576.561480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.561480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.787526 (E_RNA) where: Base-Base interactions energy: -1118.048 where: short stacking energy: -468.721 Base-Backbone interact. energy: -1.359 local terms energy: -473.381277 where: bonds (distance) C4'-P energy: -93.205 bonds (distance) P-C4' energy: -99.280 flat angles C4'-P-C4' energy: -103.452 flat angles P-C4'-P energy: -73.277 tors. eta vs tors. theta energy: -104.167 Dist. restrs. and SS energy: 16.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -1383.550592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.550592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.568021 (E_RNA) where: Base-Base interactions energy: -975.546 where: short stacking energy: -413.280 Base-Backbone interact. energy: -3.695 local terms energy: -427.327014 where: bonds (distance) C4'-P energy: -98.810 bonds (distance) P-C4' energy: -88.935 flat angles C4'-P-C4' energy: -104.973 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -84.466 Dist. restrs. and SS energy: 23.017 (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: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1256.532354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.532354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.788281 (E_RNA) where: Base-Base interactions energy: -901.052 where: short stacking energy: -387.919 Base-Backbone interact. energy: 0.534 local terms energy: -380.270503 where: bonds (distance) C4'-P energy: -84.024 bonds (distance) P-C4' energy: -84.106 flat angles C4'-P-C4' energy: -78.765 flat angles P-C4'-P energy: -62.604 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 24.256 (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: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2035.546516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.546516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.551968 (E_RNA) where: Base-Base interactions energy: -1452.896 where: short stacking energy: -624.615 Base-Backbone interact. energy: -2.534 local terms energy: -583.122033 where: bonds (distance) C4'-P energy: -111.483 bonds (distance) P-C4' energy: -97.008 flat angles C4'-P-C4' energy: -126.052 flat angles P-C4'-P energy: -87.571 tors. eta vs tors. theta energy: -161.008 Dist. restrs. and SS energy: 3.005 (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: 7 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -2005.418825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.418825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.352779 (E_RNA) where: Base-Base interactions energy: -1441.031 where: short stacking energy: -573.807 Base-Backbone interact. energy: -1.947 local terms energy: -576.374601 where: bonds (distance) C4'-P energy: -115.203 bonds (distance) P-C4' energy: -115.828 flat angles C4'-P-C4' energy: -125.202 flat angles P-C4'-P energy: -84.618 tors. eta vs tors. theta energy: -135.524 Dist. restrs. and SS energy: 13.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -1895.671718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.671718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.367630 (E_RNA) where: Base-Base interactions energy: -1365.019 where: short stacking energy: -572.314 Base-Backbone interact. energy: -4.338 local terms energy: -541.011072 where: bonds (distance) C4'-P energy: -101.813 bonds (distance) P-C4' energy: -106.288 flat angles C4'-P-C4' energy: -115.428 flat angles P-C4'-P energy: -71.954 tors. eta vs tors. theta energy: -145.528 Dist. restrs. and SS energy: 14.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -1844.514980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.514980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.242510 (E_RNA) where: Base-Base interactions energy: -1353.305 where: short stacking energy: -528.262 Base-Backbone interact. energy: -0.073 local terms energy: -498.864571 where: bonds (distance) C4'-P energy: -100.213 bonds (distance) P-C4' energy: -101.773 flat angles C4'-P-C4' energy: -99.355 flat angles P-C4'-P energy: -60.478 tors. eta vs tors. theta energy: -137.046 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -1699.773164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.773164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.226719 (E_RNA) where: Base-Base interactions energy: -1223.736 where: short stacking energy: -543.474 Base-Backbone interact. energy: -0.319 local terms energy: -490.172095 where: bonds (distance) C4'-P energy: -82.464 bonds (distance) P-C4' energy: -91.263 flat angles C4'-P-C4' energy: -110.357 flat angles P-C4'-P energy: -84.628 tors. eta vs tors. theta energy: -121.460 Dist. restrs. and SS energy: 14.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -1558.874653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.874653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.150351 (E_RNA) where: Base-Base interactions energy: -1097.033 where: short stacking energy: -471.799 Base-Backbone interact. energy: -0.976 local terms energy: -481.142119 where: bonds (distance) C4'-P energy: -100.922 bonds (distance) P-C4' energy: -96.008 flat angles C4'-P-C4' energy: -111.484 flat angles P-C4'-P energy: -61.784 tors. eta vs tors. theta energy: -110.943 Dist. restrs. and SS energy: 20.276 (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: 3 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -1428.655641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.655641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.147031 (E_RNA) where: Base-Base interactions energy: -986.007 where: short stacking energy: -424.188 Base-Backbone interact. energy: -2.727 local terms energy: -456.412279 where: bonds (distance) C4'-P energy: -97.760 bonds (distance) P-C4' energy: -84.535 flat angles C4'-P-C4' energy: -104.108 flat angles P-C4'-P energy: -68.651 tors. eta vs tors. theta energy: -101.358 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1315.322615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.322615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.662284 (E_RNA) where: Base-Base interactions energy: -937.434 where: short stacking energy: -385.025 Base-Backbone interact. energy: -3.410 local terms energy: -391.817522 where: bonds (distance) C4'-P energy: -79.041 bonds (distance) P-C4' energy: -99.443 flat angles C4'-P-C4' energy: -79.707 flat angles P-C4'-P energy: -67.367 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 17.340 (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: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2088.226925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.226925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.030105 (E_RNA) where: Base-Base interactions energy: -1495.503 where: short stacking energy: -631.071 Base-Backbone interact. energy: -0.716 local terms energy: -593.811451 where: bonds (distance) C4'-P energy: -116.316 bonds (distance) P-C4' energy: -110.095 flat angles C4'-P-C4' energy: -123.846 flat angles P-C4'-P energy: -84.163 tors. eta vs tors. theta energy: -159.392 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -1976.314462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.314462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.423240 (E_RNA) where: Base-Base interactions energy: -1440.710 where: short stacking energy: -585.338 Base-Backbone interact. energy: -1.297 local terms energy: -543.416980 where: bonds (distance) C4'-P energy: -105.596 bonds (distance) P-C4' energy: -106.185 flat angles C4'-P-C4' energy: -111.964 flat angles P-C4'-P energy: -73.489 tors. eta vs tors. theta energy: -146.183 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -1886.545442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.545442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.016414 (E_RNA) where: Base-Base interactions energy: -1368.577 where: short stacking energy: -589.709 Base-Backbone interact. energy: -1.029 local terms energy: -529.410328 where: bonds (distance) C4'-P energy: -88.863 bonds (distance) P-C4' energy: -100.354 flat angles C4'-P-C4' energy: -111.961 flat angles P-C4'-P energy: -73.807 tors. eta vs tors. theta energy: -154.426 Dist. restrs. and SS energy: 12.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -1824.000387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.000387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.913702 (E_RNA) where: Base-Base interactions energy: -1340.839 where: short stacking energy: -566.623 Base-Backbone interact. energy: -1.681 local terms energy: -489.393856 where: bonds (distance) C4'-P energy: -99.359 bonds (distance) P-C4' energy: -87.440 flat angles C4'-P-C4' energy: -97.647 flat angles P-C4'-P energy: -63.697 tors. eta vs tors. theta energy: -141.251 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -1734.281101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.281101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.112194 (E_RNA) where: Base-Base interactions energy: -1241.877 where: short stacking energy: -527.569 Base-Backbone interact. energy: 1.795 local terms energy: -510.030155 where: bonds (distance) C4'-P energy: -95.126 bonds (distance) P-C4' energy: -102.487 flat angles C4'-P-C4' energy: -108.695 flat angles P-C4'-P energy: -72.488 tors. eta vs tors. theta energy: -131.234 Dist. restrs. and SS energy: 15.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -1606.196851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.196851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.188566 (E_RNA) where: Base-Base interactions energy: -1143.267 where: short stacking energy: -481.820 Base-Backbone interact. energy: -1.954 local terms energy: -474.966880 where: bonds (distance) C4'-P energy: -106.173 bonds (distance) P-C4' energy: -90.958 flat angles C4'-P-C4' energy: -100.343 flat angles P-C4'-P energy: -60.893 tors. eta vs tors. theta energy: -116.599 Dist. restrs. and SS energy: 13.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -1389.021458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.021458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.894334 (E_RNA) where: Base-Base interactions energy: -994.123 where: short stacking energy: -438.504 Base-Backbone interact. energy: 0.670 local terms energy: -411.441000 where: bonds (distance) C4'-P energy: -74.438 bonds (distance) P-C4' energy: -83.161 flat angles C4'-P-C4' energy: -109.279 flat angles P-C4'-P energy: -65.585 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: 15.873 (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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1329.986073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.986073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.318591 (E_RNA) where: Base-Base interactions energy: -940.268 where: short stacking energy: -389.656 Base-Backbone interact. energy: -0.531 local terms energy: -416.518684 where: bonds (distance) C4'-P energy: -93.323 bonds (distance) P-C4' energy: -86.052 flat angles C4'-P-C4' energy: -103.774 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -90.743 Dist. restrs. and SS energy: 27.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2077.601913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.601913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.307478 (E_RNA) where: Base-Base interactions energy: -1499.819 where: short stacking energy: -616.889 Base-Backbone interact. energy: -1.364 local terms energy: -579.124078 where: bonds (distance) C4'-P energy: -108.450 bonds (distance) P-C4' energy: -111.618 flat angles C4'-P-C4' energy: -117.279 flat angles P-C4'-P energy: -82.120 tors. eta vs tors. theta energy: -159.657 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -1968.141864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.141864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.845103 (E_RNA) where: Base-Base interactions energy: -1447.896 where: short stacking energy: -585.124 Base-Backbone interact. energy: -3.683 local terms energy: -527.266823 where: bonds (distance) C4'-P energy: -87.149 bonds (distance) P-C4' energy: -103.610 flat angles C4'-P-C4' energy: -112.807 flat angles P-C4'-P energy: -87.783 tors. eta vs tors. theta energy: -135.919 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -1954.526290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.526290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.659086 (E_RNA) where: Base-Base interactions energy: -1419.697 where: short stacking energy: -596.942 Base-Backbone interact. energy: 2.373 local terms energy: -548.335851 where: bonds (distance) C4'-P energy: -102.137 bonds (distance) P-C4' energy: -97.954 flat angles C4'-P-C4' energy: -116.045 flat angles P-C4'-P energy: -81.239 tors. eta vs tors. theta energy: -150.961 Dist. restrs. and SS energy: 11.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -1844.408924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.408924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.883123 (E_RNA) where: Base-Base interactions energy: -1354.704 where: short stacking energy: -568.812 Base-Backbone interact. energy: 1.638 local terms energy: -499.817432 where: bonds (distance) C4'-P energy: -89.239 bonds (distance) P-C4' energy: -95.435 flat angles C4'-P-C4' energy: -103.044 flat angles P-C4'-P energy: -66.145 tors. eta vs tors. theta energy: -145.954 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -1726.530003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.530003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.575885 (E_RNA) where: Base-Base interactions energy: -1235.235 where: short stacking energy: -516.564 Base-Backbone interact. energy: 0.103 local terms energy: -505.444531 where: bonds (distance) C4'-P energy: -95.158 bonds (distance) P-C4' energy: -95.862 flat angles C4'-P-C4' energy: -112.672 flat angles P-C4'-P energy: -74.247 tors. eta vs tors. theta energy: -127.506 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -1584.597389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.597389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.380649 (E_RNA) where: Base-Base interactions energy: -1126.144 where: short stacking energy: -463.615 Base-Backbone interact. energy: 2.044 local terms energy: -476.280264 where: bonds (distance) C4'-P energy: -100.942 bonds (distance) P-C4' energy: -104.806 flat angles C4'-P-C4' energy: -114.633 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -106.357 Dist. restrs. and SS energy: 15.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -1350.784154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.784154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.146848 (E_RNA) where: Base-Base interactions energy: -943.989 where: short stacking energy: -411.362 Base-Backbone interact. energy: -2.197 local terms energy: -419.960845 where: bonds (distance) C4'-P energy: -74.329 bonds (distance) P-C4' energy: -93.121 flat angles C4'-P-C4' energy: -96.907 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -90.664 Dist. restrs. and SS energy: 15.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1329.438734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.438734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.882002 (E_RNA) where: Base-Base interactions energy: -936.142 where: short stacking energy: -386.311 Base-Backbone interact. energy: -1.642 local terms energy: -407.098701 where: bonds (distance) C4'-P energy: -83.891 bonds (distance) P-C4' energy: -85.612 flat angles C4'-P-C4' energy: -84.343 flat angles P-C4'-P energy: -70.916 tors. eta vs tors. theta energy: -82.336 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2094.834702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.834702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.079581 (E_RNA) where: Base-Base interactions energy: -1514.627 where: short stacking energy: -632.785 Base-Backbone interact. energy: 2.081 local terms energy: -585.533634 where: bonds (distance) C4'-P energy: -109.225 bonds (distance) P-C4' energy: -115.006 flat angles C4'-P-C4' energy: -115.983 flat angles P-C4'-P energy: -86.585 tors. eta vs tors. theta energy: -158.735 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -1967.286498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.286498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.417983 (E_RNA) where: Base-Base interactions energy: -1437.921 where: short stacking energy: -566.290 Base-Backbone interact. energy: -1.642 local terms energy: -539.855458 where: bonds (distance) C4'-P energy: -94.791 bonds (distance) P-C4' energy: -103.791 flat angles C4'-P-C4' energy: -118.896 flat angles P-C4'-P energy: -79.898 tors. eta vs tors. theta energy: -142.479 Dist. restrs. and SS energy: 12.131 (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: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -1915.041497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.041497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.629090 (E_RNA) where: Base-Base interactions energy: -1366.754 where: short stacking energy: -573.802 Base-Backbone interact. energy: -1.534 local terms energy: -558.341038 where: bonds (distance) C4'-P energy: -109.964 bonds (distance) P-C4' energy: -109.291 flat angles C4'-P-C4' energy: -113.948 flat angles P-C4'-P energy: -75.187 tors. eta vs tors. theta energy: -149.952 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -1848.139385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.139385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.626220 (E_RNA) where: Base-Base interactions energy: -1341.521 where: short stacking energy: -534.829 Base-Backbone interact. energy: -2.904 local terms energy: -513.201195 where: bonds (distance) C4'-P energy: -97.248 bonds (distance) P-C4' energy: -96.237 flat angles C4'-P-C4' energy: -116.844 flat angles P-C4'-P energy: -63.216 tors. eta vs tors. theta energy: -139.656 Dist. restrs. and SS energy: 9.487 (S_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: 494 Temperature: 1.157143 Total energy: -1677.662254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.662254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.385817 (E_RNA) where: Base-Base interactions energy: -1209.778 where: short stacking energy: -499.262 Base-Backbone interact. energy: -3.888 local terms energy: -481.720530 where: bonds (distance) C4'-P energy: -89.815 bonds (distance) P-C4' energy: -82.481 flat angles C4'-P-C4' energy: -109.686 flat angles P-C4'-P energy: -78.581 tors. eta vs tors. theta energy: -121.156 Dist. restrs. and SS energy: 17.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -1542.009717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.009717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.344504 (E_RNA) where: Base-Base interactions energy: -1104.775 where: short stacking energy: -449.520 Base-Backbone interact. energy: -2.670 local terms energy: -450.899938 where: bonds (distance) C4'-P energy: -91.522 bonds (distance) P-C4' energy: -84.353 flat angles C4'-P-C4' energy: -106.884 flat angles P-C4'-P energy: -58.112 tors. eta vs tors. theta energy: -110.030 Dist. restrs. and SS energy: 16.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -1338.039716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.039716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.050868 (E_RNA) where: Base-Base interactions energy: -941.022 where: short stacking energy: -384.208 Base-Backbone interact. energy: 10.129 local terms energy: -428.157686 where: bonds (distance) C4'-P energy: -92.699 bonds (distance) P-C4' energy: -103.270 flat angles C4'-P-C4' energy: -92.151 flat angles P-C4'-P energy: -52.913 tors. eta vs tors. theta energy: -87.125 Dist. restrs. and SS energy: 21.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1333.145327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.145327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.176072 (E_RNA) where: Base-Base interactions energy: -985.175 where: short stacking energy: -422.290 Base-Backbone interact. energy: -4.124 local terms energy: -367.877441 where: bonds (distance) C4'-P energy: -64.671 bonds (distance) P-C4' energy: -81.978 flat angles C4'-P-C4' energy: -82.413 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -98.685 Dist. restrs. and SS energy: 24.031 (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: 495 Temperature: 0.900000 Total energy: -2072.807552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.807552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.782181 (E_RNA) where: Base-Base interactions energy: -1487.780 where: short stacking energy: -615.575 Base-Backbone interact. energy: -0.010 local terms energy: -587.991768 where: bonds (distance) C4'-P energy: -104.779 bonds (distance) P-C4' energy: -108.716 flat angles C4'-P-C4' energy: -127.551 flat angles P-C4'-P energy: -85.686 tors. eta vs tors. theta energy: -161.260 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -1965.959374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.959374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.079801 (E_RNA) where: Base-Base interactions energy: -1441.710 where: short stacking energy: -567.528 Base-Backbone interact. energy: -1.819 local terms energy: -534.550539 where: bonds (distance) C4'-P energy: -99.493 bonds (distance) P-C4' energy: -110.829 flat angles C4'-P-C4' energy: -111.909 flat angles P-C4'-P energy: -76.038 tors. eta vs tors. theta energy: -136.282 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -1930.392201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.392201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.640098 (E_RNA) where: Base-Base interactions energy: -1402.311 where: short stacking energy: -565.975 Base-Backbone interact. energy: 2.775 local terms energy: -545.104433 where: bonds (distance) C4'-P energy: -98.672 bonds (distance) P-C4' energy: -102.973 flat angles C4'-P-C4' energy: -119.814 flat angles P-C4'-P energy: -79.745 tors. eta vs tors. theta energy: -143.899 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -1881.184662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.184662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.073602 (E_RNA) where: Base-Base interactions energy: -1363.870 where: short stacking energy: -541.983 Base-Backbone interact. energy: -3.216 local terms energy: -521.987375 where: bonds (distance) C4'-P energy: -85.123 bonds (distance) P-C4' energy: -104.153 flat angles C4'-P-C4' energy: -119.773 flat angles P-C4'-P energy: -67.229 tors. eta vs tors. theta energy: -145.710 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -1680.606304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.606304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.189595 (E_RNA) where: Base-Base interactions energy: -1217.551 where: short stacking energy: -520.963 Base-Backbone interact. energy: -2.953 local terms energy: -475.686288 where: bonds (distance) C4'-P energy: -100.426 bonds (distance) P-C4' energy: -73.879 flat angles C4'-P-C4' energy: -111.503 flat angles P-C4'-P energy: -65.064 tors. eta vs tors. theta energy: -124.814 Dist. restrs. and SS energy: 15.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -1569.195657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.195657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.613886 (E_RNA) where: Base-Base interactions energy: -1150.489 where: short stacking energy: -478.441 Base-Backbone interact. energy: -0.225 local terms energy: -431.899480 where: bonds (distance) C4'-P energy: -79.336 bonds (distance) P-C4' energy: -79.357 flat angles C4'-P-C4' energy: -98.406 flat angles P-C4'-P energy: -61.924 tors. eta vs tors. theta energy: -112.877 Dist. restrs. and SS energy: 13.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -1407.498023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.498023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.921839 (E_RNA) where: Base-Base interactions energy: -987.040 where: short stacking energy: -412.656 Base-Backbone interact. energy: 0.433 local terms energy: -434.314160 where: bonds (distance) C4'-P energy: -80.658 bonds (distance) P-C4' energy: -86.422 flat angles C4'-P-C4' energy: -104.545 flat angles P-C4'-P energy: -67.834 tors. eta vs tors. theta energy: -94.855 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1324.077893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.077893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.229995 (E_RNA) where: Base-Base interactions energy: -969.260 where: short stacking energy: -403.598 Base-Backbone interact. energy: -3.475 local terms energy: -378.494948 where: bonds (distance) C4'-P energy: -72.494 bonds (distance) P-C4' energy: -98.856 flat angles C4'-P-C4' energy: -85.552 flat angles P-C4'-P energy: -45.025 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: 27.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2077.398259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.398259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.746216 (E_RNA) where: Base-Base interactions energy: -1494.307 where: short stacking energy: -621.350 Base-Backbone interact. energy: 1.241 local terms energy: -587.680698 where: bonds (distance) C4'-P energy: -111.803 bonds (distance) P-C4' energy: -118.670 flat angles C4'-P-C4' energy: -111.847 flat angles P-C4'-P energy: -88.771 tors. eta vs tors. theta energy: -156.589 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: 7 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -1993.542756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.542756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.939613 (E_RNA) where: Base-Base interactions energy: -1453.157 where: short stacking energy: -585.087 Base-Backbone interact. energy: -3.447 local terms energy: -547.335361 where: bonds (distance) C4'-P energy: -93.223 bonds (distance) P-C4' energy: -114.479 flat angles C4'-P-C4' energy: -120.230 flat angles P-C4'-P energy: -83.400 tors. eta vs tors. theta energy: -136.002 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: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -1893.868103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.868103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.258401 (E_RNA) where: Base-Base interactions energy: -1364.841 where: short stacking energy: -533.293 Base-Backbone interact. energy: -1.737 local terms energy: -540.680906 where: bonds (distance) C4'-P energy: -108.730 bonds (distance) P-C4' energy: -101.905 flat angles C4'-P-C4' energy: -123.610 flat angles P-C4'-P energy: -65.936 tors. eta vs tors. theta energy: -140.500 Dist. restrs. and SS energy: 13.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -1872.613634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.613634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.378114 (E_RNA) where: Base-Base interactions energy: -1359.292 where: short stacking energy: -553.010 Base-Backbone interact. energy: 0.668 local terms energy: -524.753467 where: bonds (distance) C4'-P energy: -95.364 bonds (distance) P-C4' energy: -99.441 flat angles C4'-P-C4' energy: -119.869 flat angles P-C4'-P energy: -69.610 tors. eta vs tors. theta energy: -140.469 Dist. restrs. and SS energy: 10.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -1665.704221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.704221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.780007 (E_RNA) where: Base-Base interactions energy: -1223.803 where: short stacking energy: -502.666 Base-Backbone interact. energy: -1.250 local terms energy: -460.727683 where: bonds (distance) C4'-P energy: -94.785 bonds (distance) P-C4' energy: -84.321 flat angles C4'-P-C4' energy: -99.928 flat angles P-C4'-P energy: -63.583 tors. eta vs tors. theta energy: -118.110 Dist. restrs. and SS energy: 20.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -1616.407266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.407266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.333045 (E_RNA) where: Base-Base interactions energy: -1144.778 where: short stacking energy: -466.625 Base-Backbone interact. energy: -3.288 local terms energy: -477.267557 where: bonds (distance) C4'-P energy: -81.692 bonds (distance) P-C4' energy: -103.750 flat angles C4'-P-C4' energy: -109.618 flat angles P-C4'-P energy: -66.330 tors. eta vs tors. theta energy: -115.877 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -1391.075283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.075283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.176885 (E_RNA) where: Base-Base interactions energy: -974.922 where: short stacking energy: -402.143 Base-Backbone interact. energy: -5.003 local terms energy: -428.251380 where: bonds (distance) C4'-P energy: -78.473 bonds (distance) P-C4' energy: -85.421 flat angles C4'-P-C4' energy: -97.394 flat angles P-C4'-P energy: -65.741 tors. eta vs tors. theta energy: -101.223 Dist. restrs. and SS energy: 17.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1374.296505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.296505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.092180 (E_RNA) where: Base-Base interactions energy: -1000.398 where: short stacking energy: -403.892 Base-Backbone interact. energy: -0.875 local terms energy: -387.819046 where: bonds (distance) C4'-P energy: -85.341 bonds (distance) P-C4' energy: -67.739 flat angles C4'-P-C4' energy: -92.531 flat angles P-C4'-P energy: -55.074 tors. eta vs tors. theta energy: -87.134 Dist. restrs. and SS energy: 14.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2062.545577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.545577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.013246 (E_RNA) where: Base-Base interactions energy: -1494.905 where: short stacking energy: -617.290 Base-Backbone interact. energy: -2.790 local terms energy: -568.318900 where: bonds (distance) C4'-P energy: -112.630 bonds (distance) P-C4' energy: -94.733 flat angles C4'-P-C4' energy: -122.008 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -152.664 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -1980.396654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.396654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.561402 (E_RNA) where: Base-Base interactions energy: -1459.677 where: short stacking energy: -579.166 Base-Backbone interact. energy: -1.317 local terms energy: -531.567609 where: bonds (distance) C4'-P energy: -109.536 bonds (distance) P-C4' energy: -89.872 flat angles C4'-P-C4' energy: -127.962 flat angles P-C4'-P energy: -70.108 tors. eta vs tors. theta energy: -134.091 Dist. restrs. and SS energy: 12.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -1901.990209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.990209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.118413 (E_RNA) where: Base-Base interactions energy: -1382.917 where: short stacking energy: -542.462 Base-Backbone interact. energy: -3.047 local terms energy: -531.153872 where: bonds (distance) C4'-P energy: -95.741 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -119.649 flat angles P-C4'-P energy: -72.228 tors. eta vs tors. theta energy: -137.073 Dist. restrs. and SS energy: 15.128 (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: 5 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -1874.114367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.114367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.930773 (E_RNA) where: Base-Base interactions energy: -1361.957 where: short stacking energy: -542.339 Base-Backbone interact. energy: -3.205 local terms energy: -517.769347 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -104.677 flat angles C4'-P-C4' energy: -114.483 flat angles P-C4'-P energy: -65.823 tors. eta vs tors. theta energy: -142.023 Dist. restrs. and SS energy: 8.816 (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: 4 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -1660.897277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.897277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.056988 (E_RNA) where: Base-Base interactions energy: -1184.335 where: short stacking energy: -508.941 Base-Backbone interact. energy: -3.842 local terms energy: -493.879734 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -106.904 flat angles C4'-P-C4' energy: -124.097 flat angles P-C4'-P energy: -58.891 tors. eta vs tors. theta energy: -121.740 Dist. restrs. and SS energy: 21.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -1602.281926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.281926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.330713 (E_RNA) where: Base-Base interactions energy: -1152.559 where: short stacking energy: -484.047 Base-Backbone interact. energy: 2.137 local terms energy: -467.908125 where: bonds (distance) C4'-P energy: -93.225 bonds (distance) P-C4' energy: -91.631 flat angles C4'-P-C4' energy: -108.110 flat angles P-C4'-P energy: -61.751 tors. eta vs tors. theta energy: -113.190 Dist. restrs. and SS energy: 16.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -1391.918604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.918604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.527406 (E_RNA) where: Base-Base interactions energy: -997.457 where: short stacking energy: -406.262 Base-Backbone interact. energy: -2.968 local terms energy: -404.102636 where: bonds (distance) C4'-P energy: -76.723 bonds (distance) P-C4' energy: -88.663 flat angles C4'-P-C4' energy: -102.990 flat angles P-C4'-P energy: -56.032 tors. eta vs tors. theta energy: -79.694 Dist. restrs. and SS energy: 12.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1301.402933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.402933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.817665 (E_RNA) where: Base-Base interactions energy: -950.048 where: short stacking energy: -381.459 Base-Backbone interact. energy: 1.050 local terms energy: -371.819266 where: bonds (distance) C4'-P energy: -71.530 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -95.258 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: 19.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2096.209915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.209915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.124589 (E_RNA) where: Base-Base interactions energy: -1492.784 where: short stacking energy: -637.757 Base-Backbone interact. energy: -1.445 local terms energy: -604.895717 where: bonds (distance) C4'-P energy: -118.831 bonds (distance) P-C4' energy: -112.247 flat angles C4'-P-C4' energy: -130.412 flat angles P-C4'-P energy: -82.758 tors. eta vs tors. theta energy: -160.648 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -1977.053320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.053320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.271743 (E_RNA) where: Base-Base interactions energy: -1450.481 where: short stacking energy: -579.720 Base-Backbone interact. energy: -3.139 local terms energy: -536.651497 where: bonds (distance) C4'-P energy: -98.611 bonds (distance) P-C4' energy: -105.891 flat angles C4'-P-C4' energy: -105.676 flat angles P-C4'-P energy: -80.506 tors. eta vs tors. theta energy: -145.969 Dist. restrs. and SS energy: 13.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -1918.387112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.387112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.996129 (E_RNA) where: Base-Base interactions energy: -1378.239 where: short stacking energy: -578.516 Base-Backbone interact. energy: 1.546 local terms energy: -552.302997 where: bonds (distance) C4'-P energy: -94.554 bonds (distance) P-C4' energy: -111.956 flat angles C4'-P-C4' energy: -123.391 flat angles P-C4'-P energy: -78.943 tors. eta vs tors. theta energy: -143.460 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: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -1870.849105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.849105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.691648 (E_RNA) where: Base-Base interactions energy: -1361.793 where: short stacking energy: -552.263 Base-Backbone interact. energy: -2.508 local terms energy: -515.391393 where: bonds (distance) C4'-P energy: -87.255 bonds (distance) P-C4' energy: -98.802 flat angles C4'-P-C4' energy: -114.126 flat angles P-C4'-P energy: -71.115 tors. eta vs tors. theta energy: -144.093 Dist. restrs. and SS energy: 8.843 (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: 4 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -1673.255837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.255837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.892455 (E_RNA) where: Base-Base interactions energy: -1195.966 where: short stacking energy: -494.927 Base-Backbone interact. energy: -0.792 local terms energy: -501.134559 where: bonds (distance) C4'-P energy: -96.789 bonds (distance) P-C4' energy: -96.652 flat angles C4'-P-C4' energy: -103.962 flat angles P-C4'-P energy: -65.986 tors. eta vs tors. theta energy: -137.745 Dist. restrs. and SS energy: 24.637 (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: 1 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -1593.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.102400 (E_RNA) where: Base-Base interactions energy: -1151.472 where: short stacking energy: -472.084 Base-Backbone interact. energy: 0.194 local terms energy: -454.823784 where: bonds (distance) C4'-P energy: -90.737 bonds (distance) P-C4' energy: -84.626 flat angles C4'-P-C4' energy: -106.786 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -117.344 Dist. restrs. and SS energy: 12.620 (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: 2 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -1372.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.090438 (E_RNA) where: Base-Base interactions energy: -979.073 where: short stacking energy: -429.135 Base-Backbone interact. energy: 4.677 local terms energy: -414.693999 where: bonds (distance) C4'-P energy: -95.029 bonds (distance) P-C4' energy: -92.691 flat angles C4'-P-C4' energy: -97.119 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: 16.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1362.533992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.533992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.954685 (E_RNA) where: Base-Base interactions energy: -1006.732 where: short stacking energy: -416.030 Base-Backbone interact. energy: -2.299 local terms energy: -368.924163 where: bonds (distance) C4'-P energy: -71.331 bonds (distance) P-C4' energy: -81.119 flat angles C4'-P-C4' energy: -86.818 flat angles P-C4'-P energy: -50.870 tors. eta vs tors. theta energy: -78.786 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: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2053.476294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.476294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.302850 (E_RNA) where: Base-Base interactions energy: -1483.712 where: short stacking energy: -618.197 Base-Backbone interact. energy: -4.042 local terms energy: -569.549024 where: bonds (distance) C4'-P energy: -105.423 bonds (distance) P-C4' energy: -101.325 flat angles C4'-P-C4' energy: -126.387 flat angles P-C4'-P energy: -82.762 tors. eta vs tors. theta energy: -153.652 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -1968.896724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.896724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.008225 (E_RNA) where: Base-Base interactions energy: -1433.368 where: short stacking energy: -589.704 Base-Backbone interact. energy: -5.477 local terms energy: -542.163615 where: bonds (distance) C4'-P energy: -106.305 bonds (distance) P-C4' energy: -101.656 flat angles C4'-P-C4' energy: -116.135 flat angles P-C4'-P energy: -76.276 tors. eta vs tors. theta energy: -141.792 Dist. restrs. and SS energy: 12.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -1928.063279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.063279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.441652 (E_RNA) where: Base-Base interactions energy: -1393.481 where: short stacking energy: -550.186 Base-Backbone interact. energy: -1.280 local terms energy: -546.680296 where: bonds (distance) C4'-P energy: -109.575 bonds (distance) P-C4' energy: -101.956 flat angles C4'-P-C4' energy: -117.337 flat angles P-C4'-P energy: -69.287 tors. eta vs tors. theta energy: -148.524 Dist. restrs. and SS energy: 13.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -1885.559427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.559427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.883849 (E_RNA) where: Base-Base interactions energy: -1378.294 where: short stacking energy: -553.794 Base-Backbone interact. energy: 2.825 local terms energy: -518.415511 where: bonds (distance) C4'-P energy: -102.951 bonds (distance) P-C4' energy: -105.806 flat angles C4'-P-C4' energy: -104.842 flat angles P-C4'-P energy: -73.196 tors. eta vs tors. theta energy: -131.621 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -1704.856028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.856028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.309928 (E_RNA) where: Base-Base interactions energy: -1213.924 where: short stacking energy: -505.196 Base-Backbone interact. energy: -0.073 local terms energy: -508.312193 where: bonds (distance) C4'-P energy: -94.545 bonds (distance) P-C4' energy: -102.949 flat angles C4'-P-C4' energy: -120.798 flat angles P-C4'-P energy: -64.705 tors. eta vs tors. theta energy: -125.316 Dist. restrs. and SS energy: 17.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -1596.747993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.747993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.127224 (E_RNA) where: Base-Base interactions energy: -1150.065 where: short stacking energy: -490.934 Base-Backbone interact. energy: -3.964 local terms energy: -459.097900 where: bonds (distance) C4'-P energy: -83.535 bonds (distance) P-C4' energy: -91.117 flat angles C4'-P-C4' energy: -112.693 flat angles P-C4'-P energy: -57.248 tors. eta vs tors. theta energy: -114.505 Dist. restrs. and SS energy: 16.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -1359.152651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.152651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.034704 (E_RNA) where: Base-Base interactions energy: -976.578 where: short stacking energy: -399.362 Base-Backbone interact. energy: -2.181 local terms energy: -402.275252 where: bonds (distance) C4'-P energy: -93.501 bonds (distance) P-C4' energy: -87.577 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -61.848 tors. eta vs tors. theta energy: -95.055 Dist. restrs. and SS energy: 21.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1364.089674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.089674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.126498 (E_RNA) where: Base-Base interactions energy: -982.295 where: short stacking energy: -416.236 Base-Backbone interact. energy: -2.792 local terms energy: -394.039588 where: bonds (distance) C4'-P energy: -74.589 bonds (distance) P-C4' energy: -80.241 flat angles C4'-P-C4' energy: -85.658 flat angles P-C4'-P energy: -59.054 tors. eta vs tors. theta energy: -94.498 Dist. restrs. and SS energy: 15.037 (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: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2046.634023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.634023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.317324 (E_RNA) where: Base-Base interactions energy: -1460.303 where: short stacking energy: -610.710 Base-Backbone interact. energy: -1.539 local terms energy: -589.474484 where: bonds (distance) C4'-P energy: -106.625 bonds (distance) P-C4' energy: -120.081 flat angles C4'-P-C4' energy: -113.500 flat angles P-C4'-P energy: -89.291 tors. eta vs tors. theta energy: -159.976 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -1963.750803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.750803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.718350 (E_RNA) where: Base-Base interactions energy: -1447.741 where: short stacking energy: -564.936 Base-Backbone interact. energy: -1.636 local terms energy: -525.341273 where: bonds (distance) C4'-P energy: -98.475 bonds (distance) P-C4' energy: -98.531 flat angles C4'-P-C4' energy: -121.733 flat angles P-C4'-P energy: -66.832 tors. eta vs tors. theta energy: -139.770 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -1880.960153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.960153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.109036 (E_RNA) where: Base-Base interactions energy: -1375.685 where: short stacking energy: -549.050 Base-Backbone interact. energy: 0.149 local terms energy: -515.573151 where: bonds (distance) C4'-P energy: -96.448 bonds (distance) P-C4' energy: -109.162 flat angles C4'-P-C4' energy: -113.277 flat angles P-C4'-P energy: -66.123 tors. eta vs tors. theta energy: -130.562 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -1900.108631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.108631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.943659 (E_RNA) where: Base-Base interactions energy: -1396.721 where: short stacking energy: -569.396 Base-Backbone interact. energy: 3.456 local terms energy: -513.677953 where: bonds (distance) C4'-P energy: -79.340 bonds (distance) P-C4' energy: -96.497 flat angles C4'-P-C4' energy: -125.822 flat angles P-C4'-P energy: -74.615 tors. eta vs tors. theta energy: -137.404 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -1694.319951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.319951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.111107 (E_RNA) where: Base-Base interactions energy: -1227.582 where: short stacking energy: -523.651 Base-Backbone interact. energy: -0.830 local terms energy: -485.698678 where: bonds (distance) C4'-P energy: -98.389 bonds (distance) P-C4' energy: -87.662 flat angles C4'-P-C4' energy: -109.341 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -118.981 Dist. restrs. and SS energy: 19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -1662.103347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.103347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.211626 (E_RNA) where: Base-Base interactions energy: -1220.493 where: short stacking energy: -495.477 Base-Backbone interact. energy: 0.874 local terms energy: -461.592666 where: bonds (distance) C4'-P energy: -80.932 bonds (distance) P-C4' energy: -99.079 flat angles C4'-P-C4' energy: -105.284 flat angles P-C4'-P energy: -62.976 tors. eta vs tors. theta energy: -113.322 Dist. restrs. and SS energy: 19.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -1366.380284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.380284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.724230 (E_RNA) where: Base-Base interactions energy: -978.607 where: short stacking energy: -420.049 Base-Backbone interact. energy: 2.395 local terms energy: -410.512823 where: bonds (distance) C4'-P energy: -77.274 bonds (distance) P-C4' energy: -100.899 flat angles C4'-P-C4' energy: -94.354 flat angles P-C4'-P energy: -55.101 tors. eta vs tors. theta energy: -82.885 Dist. restrs. and SS energy: 20.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1301.486300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.486300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.110400 (E_RNA) where: Base-Base interactions energy: -940.951 where: short stacking energy: -403.579 Base-Backbone interact. energy: 1.908 local terms energy: -389.067031 where: bonds (distance) C4'-P energy: -96.160 bonds (distance) P-C4' energy: -94.507 flat angles C4'-P-C4' energy: -76.267 flat angles P-C4'-P energy: -49.182 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: 26.624 (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: 501 Temperature: 0.900000 Total energy: -2061.713325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.713325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.937369 (E_RNA) where: Base-Base interactions energy: -1459.083 where: short stacking energy: -616.687 Base-Backbone interact. energy: 0.037 local terms energy: -606.891449 where: bonds (distance) C4'-P energy: -110.851 bonds (distance) P-C4' energy: -115.551 flat angles C4'-P-C4' energy: -134.362 flat angles P-C4'-P energy: -88.453 tors. eta vs tors. theta energy: -157.675 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -1997.488180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.488180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.542836 (E_RNA) where: Base-Base interactions energy: -1460.342 where: short stacking energy: -588.563 Base-Backbone interact. energy: -1.520 local terms energy: -546.680759 where: bonds (distance) C4'-P energy: -104.009 bonds (distance) P-C4' energy: -99.633 flat angles C4'-P-C4' energy: -121.260 flat angles P-C4'-P energy: -71.734 tors. eta vs tors. theta energy: -150.045 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -1936.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.407567 (E_RNA) where: Base-Base interactions energy: -1380.038 where: short stacking energy: -563.312 Base-Backbone interact. energy: 4.885 local terms energy: -573.255056 where: bonds (distance) C4'-P energy: -106.767 bonds (distance) P-C4' energy: -113.316 flat angles C4'-P-C4' energy: -116.571 flat angles P-C4'-P energy: -89.005 tors. eta vs tors. theta energy: -147.596 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -1913.766518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.766518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.425688 (E_RNA) where: Base-Base interactions energy: -1359.758 where: short stacking energy: -544.533 Base-Backbone interact. energy: -2.765 local terms energy: -559.902478 where: bonds (distance) C4'-P energy: -107.199 bonds (distance) P-C4' energy: -110.279 flat angles C4'-P-C4' energy: -116.482 flat angles P-C4'-P energy: -84.637 tors. eta vs tors. theta energy: -141.305 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -1684.327044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.327044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.173530 (E_RNA) where: Base-Base interactions energy: -1198.433 where: short stacking energy: -501.098 Base-Backbone interact. energy: -1.691 local terms energy: -497.049320 where: bonds (distance) C4'-P energy: -106.218 bonds (distance) P-C4' energy: -102.318 flat angles C4'-P-C4' energy: -112.861 flat angles P-C4'-P energy: -58.880 tors. eta vs tors. theta energy: -116.773 Dist. restrs. and SS energy: 12.846 (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: 1 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -1608.779999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.779999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.271488 (E_RNA) where: Base-Base interactions energy: -1167.274 where: short stacking energy: -483.598 Base-Backbone interact. energy: -3.874 local terms energy: -456.123506 where: bonds (distance) C4'-P energy: -80.703 bonds (distance) P-C4' energy: -95.047 flat angles C4'-P-C4' energy: -99.195 flat angles P-C4'-P energy: -70.162 tors. eta vs tors. theta energy: -111.016 Dist. restrs. and SS energy: 18.491 (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: 501 Temperature: 1.285714 Total energy: -1392.666849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.666849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.087157 (E_RNA) where: Base-Base interactions energy: -983.339 where: short stacking energy: -409.517 Base-Backbone interact. energy: -1.111 local terms energy: -426.636261 where: bonds (distance) C4'-P energy: -83.280 bonds (distance) P-C4' energy: -104.116 flat angles C4'-P-C4' energy: -98.461 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -90.087 Dist. restrs. and SS energy: 18.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1337.876464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.876464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.511143 (E_RNA) where: Base-Base interactions energy: -953.015 where: short stacking energy: -406.651 Base-Backbone interact. energy: 2.265 local terms energy: -402.761180 where: bonds (distance) C4'-P energy: -92.356 bonds (distance) P-C4' energy: -73.606 flat angles C4'-P-C4' energy: -93.748 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -87.801 Dist. restrs. and SS energy: 15.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 8207567 moves confirmed later: 8894173 all moves confirmed: 17101740 percent of confirmed moves: 21.377175 current total energy: -2013.324801 recalc. total energy: -2013.324801 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 8388310 moves confirmed later: 9122701 all moves confirmed: 17511011 percent of confirmed moves: 21.888764 current total energy: -1907.871892 recalc. total energy: -1907.871892 replica 8 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 9207483 moves confirmed later: 10151636 all moves confirmed: 19359119 percent of confirmed moves: 24.198899 current total energy: -1817.430387 recalc. total energy: -1817.430387 replica 5 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 9808662 moves confirmed later: 10937652 all moves confirmed: 20746314 percent of confirmed moves: 25.932893 current total energy: -1753.063592 recalc. total energy: -1753.063592 replica 4 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 9582936 moves confirmed later: 10671407 all moves confirmed: 20254343 percent of confirmed moves: 25.317929 current total energy: -1649.444919 recalc. total energy: -1649.444919 replica 1 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 10709908 moves confirmed later: 12035633 all moves confirmed: 22745541 percent of confirmed moves: 28.431926 current total energy: -1550.936070 recalc. total energy: -1550.936070 replica 2 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 12604093 moves confirmed later: 14447074 all moves confirmed: 27051167 percent of confirmed moves: 33.813959 current total energy: -1307.172039 recalc. total energy: -1307.172039 replica 3 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 12057008 moves confirmed later: 13828204 all moves confirmed: 25885212 percent of confirmed moves: 32.356515 current total energy: -1178.790570 recalc. total energy: -1178.790570 out arg RESULTS//1/ino-d16f78e9_01 Time of doing 800000 iterations: 3635.891 seconds