SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-77d9c669/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU 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 200 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: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 6903.015337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6903.015337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.575792 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -778.447838 where: bonds (distance) C4'-P energy: -194.316 bonds (distance) P-C4' energy: -179.825 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -167.975 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 7710.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1337.301139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.301139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.532445 (E_RNA) where: Base-Base interactions energy: -908.838 where: short stacking energy: -409.133 Base-Backbone interact. energy: -1.908 local terms energy: -540.786651 where: bonds (distance) C4'-P energy: -116.238 bonds (distance) P-C4' energy: -126.939 flat angles C4'-P-C4' energy: -121.699 flat angles P-C4'-P energy: -74.488 tors. eta vs tors. theta energy: -101.422 Dist. restrs. and SS energy: 114.231 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1236.645520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.645520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.400356 (E_RNA) where: Base-Base interactions energy: -886.551 where: short stacking energy: -359.753 Base-Backbone interact. energy: -0.307 local terms energy: -514.542892 where: bonds (distance) C4'-P energy: -115.766 bonds (distance) P-C4' energy: -127.743 flat angles C4'-P-C4' energy: -108.041 flat angles P-C4'-P energy: -73.433 tors. eta vs tors. theta energy: -89.560 Dist. restrs. and SS energy: 164.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1038.451259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.451259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.335837 (E_RNA) where: Base-Base interactions energy: -691.354 where: short stacking energy: -309.344 Base-Backbone interact. energy: -0.365 local terms energy: -494.616112 where: bonds (distance) C4'-P energy: -124.068 bonds (distance) P-C4' energy: -127.537 flat angles C4'-P-C4' energy: -113.087 flat angles P-C4'-P energy: -61.239 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 147.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1142.699776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.699776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.036455 (E_RNA) where: Base-Base interactions energy: -740.167 where: short stacking energy: -344.419 Base-Backbone interact. energy: -2.594 local terms energy: -491.274953 where: bonds (distance) C4'-P energy: -103.384 bonds (distance) P-C4' energy: -121.774 flat angles C4'-P-C4' energy: -100.812 flat angles P-C4'-P energy: -81.191 tors. eta vs tors. theta energy: -84.113 Dist. restrs. and SS energy: 91.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -969.602555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.602555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.860264 (E_RNA) where: Base-Base interactions energy: -656.724 where: short stacking energy: -300.515 Base-Backbone interact. energy: -1.518 local terms energy: -431.617463 where: bonds (distance) C4'-P energy: -108.224 bonds (distance) P-C4' energy: -111.025 flat angles C4'-P-C4' energy: -107.321 flat angles P-C4'-P energy: -55.072 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 120.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -924.268694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.268694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.831372 (E_RNA) where: Base-Base interactions energy: -615.328 where: short stacking energy: -288.421 Base-Backbone interact. energy: -0.649 local terms energy: -412.854518 where: bonds (distance) C4'-P energy: -108.966 bonds (distance) P-C4' energy: -102.524 flat angles C4'-P-C4' energy: -72.087 flat angles P-C4'-P energy: -57.289 tors. eta vs tors. theta energy: -71.988 Dist. restrs. and SS energy: 104.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -866.849663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.849663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.071337 (E_RNA) where: Base-Base interactions energy: -558.183 where: short stacking energy: -248.700 Base-Backbone interact. energy: -1.986 local terms energy: -390.902035 where: bonds (distance) C4'-P energy: -104.989 bonds (distance) P-C4' energy: -100.616 flat angles C4'-P-C4' energy: -91.280 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 84.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -917.624140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.340434 (E_RNA) where: Base-Base interactions energy: -577.163 where: short stacking energy: -295.491 Base-Backbone interact. energy: -1.477 local terms energy: -432.700832 where: bonds (distance) C4'-P energy: -114.768 bonds (distance) P-C4' energy: -94.209 flat angles C4'-P-C4' energy: -100.940 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 93.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -773.893522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.893522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.254485 (E_RNA) where: Base-Base interactions energy: -490.025 where: short stacking energy: -223.940 Base-Backbone interact. energy: -2.734 local terms energy: -370.495418 where: bonds (distance) C4'-P energy: -103.528 bonds (distance) P-C4' energy: -105.196 flat angles C4'-P-C4' energy: -93.995 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 89.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -762.252653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.252653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.767091 (E_RNA) where: Base-Base interactions energy: -477.419 where: short stacking energy: -212.493 Base-Backbone interact. energy: 0.192 local terms energy: -378.539704 where: bonds (distance) C4'-P energy: -94.194 bonds (distance) P-C4' energy: -106.633 flat angles C4'-P-C4' energy: -82.581 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 93.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1574.398735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.398735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.736021 (E_RNA) where: Base-Base interactions energy: -1054.217 where: short stacking energy: -432.690 Base-Backbone interact. energy: -0.379 local terms energy: -569.139589 where: bonds (distance) C4'-P energy: -127.291 bonds (distance) P-C4' energy: -125.761 flat angles C4'-P-C4' energy: -123.741 flat angles P-C4'-P energy: -83.386 tors. eta vs tors. theta energy: -108.961 Dist. restrs. and SS energy: 49.337 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1538.515196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.515196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.780003 (E_RNA) where: Base-Base interactions energy: -1054.663 where: short stacking energy: -440.709 Base-Backbone interact. energy: -4.566 local terms energy: -535.551032 where: bonds (distance) C4'-P energy: -104.160 bonds (distance) P-C4' energy: -116.782 flat angles C4'-P-C4' energy: -122.157 flat angles P-C4'-P energy: -70.754 tors. eta vs tors. theta energy: -121.697 Dist. restrs. and SS energy: 56.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1369.375948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.375948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.337979 (E_RNA) where: Base-Base interactions energy: -910.144 where: short stacking energy: -375.977 Base-Backbone interact. energy: -2.352 local terms energy: -508.842229 where: bonds (distance) C4'-P energy: -126.136 bonds (distance) P-C4' energy: -108.202 flat angles C4'-P-C4' energy: -113.209 flat angles P-C4'-P energy: -61.864 tors. eta vs tors. theta energy: -99.431 Dist. restrs. and SS energy: 51.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1350.521846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.521846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.061971 (E_RNA) where: Base-Base interactions energy: -886.924 where: short stacking energy: -351.244 Base-Backbone interact. energy: -2.850 local terms energy: -488.288406 where: bonds (distance) C4'-P energy: -121.596 bonds (distance) P-C4' energy: -105.621 flat angles C4'-P-C4' energy: -96.262 flat angles P-C4'-P energy: -73.799 tors. eta vs tors. theta energy: -91.011 Dist. restrs. and SS energy: 27.540 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1270.126265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.126265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.491860 (E_RNA) where: Base-Base interactions energy: -815.220 where: short stacking energy: -318.350 Base-Backbone interact. energy: -0.480 local terms energy: -486.791582 where: bonds (distance) C4'-P energy: -114.858 bonds (distance) P-C4' energy: -122.074 flat angles C4'-P-C4' energy: -96.995 flat angles P-C4'-P energy: -63.754 tors. eta vs tors. theta energy: -89.110 Dist. restrs. and SS energy: 32.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1158.372699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.372699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.598010 (E_RNA) where: Base-Base interactions energy: -724.065 where: short stacking energy: -331.549 Base-Backbone interact. energy: -1.363 local terms energy: -475.169996 where: bonds (distance) C4'-P energy: -107.423 bonds (distance) P-C4' energy: -104.225 flat angles C4'-P-C4' energy: -118.879 flat angles P-C4'-P energy: -61.646 tors. eta vs tors. theta energy: -82.996 Dist. restrs. and SS energy: 42.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1133.985119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.985119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.347632 (E_RNA) where: Base-Base interactions energy: -719.158 where: short stacking energy: -287.377 Base-Backbone interact. energy: -2.596 local terms energy: -437.593455 where: bonds (distance) C4'-P energy: -92.340 bonds (distance) P-C4' energy: -117.295 flat angles C4'-P-C4' energy: -107.503 flat angles P-C4'-P energy: -63.120 tors. eta vs tors. theta energy: -57.336 Dist. restrs. and SS energy: 25.363 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -995.900700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.900700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.351278 (E_RNA) where: Base-Base interactions energy: -630.078 where: short stacking energy: -275.916 Base-Backbone interact. energy: 2.965 local terms energy: -425.238881 where: bonds (distance) C4'-P energy: -110.020 bonds (distance) P-C4' energy: -105.967 flat angles C4'-P-C4' energy: -88.647 flat angles P-C4'-P energy: -63.200 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: 56.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -980.935779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.935779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.829764 (E_RNA) where: Base-Base interactions energy: -624.735 where: short stacking energy: -283.875 Base-Backbone interact. energy: 0.165 local terms energy: -419.259214 where: bonds (distance) C4'-P energy: -108.091 bonds (distance) P-C4' energy: -94.950 flat angles C4'-P-C4' energy: -89.831 flat angles P-C4'-P energy: -70.633 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 62.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -932.633014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.633014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.589489 (E_RNA) where: Base-Base interactions energy: -631.898 where: short stacking energy: -270.036 Base-Backbone interact. energy: 4.546 local terms energy: -362.238072 where: bonds (distance) C4'-P energy: -96.403 bonds (distance) P-C4' energy: -82.404 flat angles C4'-P-C4' energy: -74.510 flat angles P-C4'-P energy: -56.185 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 56.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1663.359522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.359522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.416980 (E_RNA) where: Base-Base interactions energy: -1135.703 where: short stacking energy: -488.247 Base-Backbone interact. energy: -1.323 local terms energy: -574.390932 where: bonds (distance) C4'-P energy: -112.570 bonds (distance) P-C4' energy: -121.770 flat angles C4'-P-C4' energy: -124.666 flat angles P-C4'-P energy: -78.938 tors. eta vs tors. theta energy: -136.447 Dist. restrs. and SS energy: 48.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1614.462770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.462770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.025595 (E_RNA) where: Base-Base interactions energy: -1077.653 where: short stacking energy: -441.330 Base-Backbone interact. energy: -3.510 local terms energy: -558.862491 where: bonds (distance) C4'-P energy: -126.605 bonds (distance) P-C4' energy: -114.447 flat angles C4'-P-C4' energy: -124.219 flat angles P-C4'-P energy: -78.708 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: 25.563 (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: 4 Temperature: 1.000000 Total energy: -1574.651154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.651154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.454837 (E_RNA) where: Base-Base interactions energy: -1019.282 where: short stacking energy: -407.767 Base-Backbone interact. energy: -2.475 local terms energy: -567.698179 where: bonds (distance) C4'-P energy: -137.265 bonds (distance) P-C4' energy: -134.000 flat angles C4'-P-C4' energy: -118.605 flat angles P-C4'-P energy: -67.850 tors. eta vs tors. theta energy: -109.978 Dist. restrs. and SS energy: 14.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1430.814355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.814355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.933357 (E_RNA) where: Base-Base interactions energy: -952.981 where: short stacking energy: -396.024 Base-Backbone interact. energy: -1.203 local terms energy: -504.749153 where: bonds (distance) C4'-P energy: -107.638 bonds (distance) P-C4' energy: -114.615 flat angles C4'-P-C4' energy: -120.162 flat angles P-C4'-P energy: -72.571 tors. eta vs tors. theta energy: -89.762 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1396.605787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.605787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.850433 (E_RNA) where: Base-Base interactions energy: -924.608 where: short stacking energy: -386.046 Base-Backbone interact. energy: -3.340 local terms energy: -492.902641 where: bonds (distance) C4'-P energy: -107.886 bonds (distance) P-C4' energy: -102.312 flat angles C4'-P-C4' energy: -113.289 flat angles P-C4'-P energy: -66.054 tors. eta vs tors. theta energy: -103.362 Dist. restrs. and SS energy: 24.245 (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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1307.752975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.752975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.689489 (E_RNA) where: Base-Base interactions energy: -832.399 where: short stacking energy: -356.849 Base-Backbone interact. energy: -2.371 local terms energy: -495.920004 where: bonds (distance) C4'-P energy: -105.198 bonds (distance) P-C4' energy: -117.043 flat angles C4'-P-C4' energy: -102.911 flat angles P-C4'-P energy: -70.352 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 22.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1236.131914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.284137 (E_RNA) where: Base-Base interactions energy: -807.359 where: short stacking energy: -325.369 Base-Backbone interact. energy: -1.825 local terms energy: -454.100054 where: bonds (distance) C4'-P energy: -111.618 bonds (distance) P-C4' energy: -98.114 flat angles C4'-P-C4' energy: -99.432 flat angles P-C4'-P energy: -66.886 tors. eta vs tors. theta energy: -78.050 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: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1205.376080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.376080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.306274 (E_RNA) where: Base-Base interactions energy: -771.914 where: short stacking energy: -310.368 Base-Backbone interact. energy: -1.440 local terms energy: -469.951819 where: bonds (distance) C4'-P energy: -106.646 bonds (distance) P-C4' energy: -121.919 flat angles C4'-P-C4' energy: -84.069 flat angles P-C4'-P energy: -73.252 tors. eta vs tors. theta energy: -84.066 Dist. restrs. and SS energy: 37.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1272.934251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.934251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.210831 (E_RNA) where: Base-Base interactions energy: -864.069 where: short stacking energy: -353.684 Base-Backbone interact. energy: -5.686 local terms energy: -438.455420 where: bonds (distance) C4'-P energy: -94.001 bonds (distance) P-C4' energy: -99.145 flat angles C4'-P-C4' energy: -103.101 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -85.619 Dist. restrs. and SS energy: 35.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1011.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.679399 (E_RNA) where: Base-Base interactions energy: -708.529 where: short stacking energy: -272.780 Base-Backbone interact. energy: -2.051 local terms energy: -341.099798 where: bonds (distance) C4'-P energy: -75.852 bonds (distance) P-C4' energy: -79.943 flat angles C4'-P-C4' energy: -71.302 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 40.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1743.595300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.595300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.356325 (E_RNA) where: Base-Base interactions energy: -1171.892 where: short stacking energy: -478.798 Base-Backbone interact. energy: -2.542 local terms energy: -593.922200 where: bonds (distance) C4'-P energy: -131.940 bonds (distance) P-C4' energy: -118.910 flat angles C4'-P-C4' energy: -134.053 flat angles P-C4'-P energy: -83.191 tors. eta vs tors. theta energy: -125.829 Dist. restrs. and SS energy: 24.761 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1600.620786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.620786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.433091 (E_RNA) where: Base-Base interactions energy: -1075.989 where: short stacking energy: -438.149 Base-Backbone interact. energy: -3.496 local terms energy: -537.948430 where: bonds (distance) C4'-P energy: -117.253 bonds (distance) P-C4' energy: -127.961 flat angles C4'-P-C4' energy: -111.362 flat angles P-C4'-P energy: -66.897 tors. eta vs tors. theta energy: -114.475 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1647.750420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.750420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.762545 (E_RNA) where: Base-Base interactions energy: -1094.956 where: short stacking energy: -424.308 Base-Backbone interact. energy: -1.763 local terms energy: -569.044067 where: bonds (distance) C4'-P energy: -110.933 bonds (distance) P-C4' energy: -119.685 flat angles C4'-P-C4' energy: -131.439 flat angles P-C4'-P energy: -90.085 tors. eta vs tors. theta energy: -116.902 Dist. restrs. and SS energy: 18.012 (S_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: 5 Temperature: 1.050000 Total energy: -1515.459490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.459490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.478689 (E_RNA) where: Base-Base interactions energy: -1001.899 where: short stacking energy: -403.424 Base-Backbone interact. energy: -0.916 local terms energy: -525.663888 where: bonds (distance) C4'-P energy: -114.984 bonds (distance) P-C4' energy: -110.520 flat angles C4'-P-C4' energy: -107.784 flat angles P-C4'-P energy: -80.800 tors. eta vs tors. theta energy: -111.576 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1504.605503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.605503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.804154 (E_RNA) where: Base-Base interactions energy: -1016.559 where: short stacking energy: -407.771 Base-Backbone interact. energy: -4.581 local terms energy: -501.664386 where: bonds (distance) C4'-P energy: -93.691 bonds (distance) P-C4' energy: -103.801 flat angles C4'-P-C4' energy: -120.071 flat angles P-C4'-P energy: -71.527 tors. eta vs tors. theta energy: -112.575 Dist. restrs. and SS energy: 18.199 (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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1449.999469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.999469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.577197 (E_RNA) where: Base-Base interactions energy: -946.843 where: short stacking energy: -381.891 Base-Backbone interact. energy: 0.165 local terms energy: -518.899360 where: bonds (distance) C4'-P energy: -119.141 bonds (distance) P-C4' energy: -106.722 flat angles C4'-P-C4' energy: -120.160 flat angles P-C4'-P energy: -68.024 tors. eta vs tors. theta energy: -104.852 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1280.141651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.141651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.643862 (E_RNA) where: Base-Base interactions energy: -842.760 where: short stacking energy: -345.387 Base-Backbone interact. energy: -3.335 local terms energy: -459.548893 where: bonds (distance) C4'-P energy: -101.804 bonds (distance) P-C4' energy: -107.848 flat angles C4'-P-C4' energy: -106.808 flat angles P-C4'-P energy: -67.486 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: 25.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1377.780014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.780014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.330228 (E_RNA) where: Base-Base interactions energy: -917.156 where: short stacking energy: -367.091 Base-Backbone interact. energy: -1.180 local terms energy: -474.994302 where: bonds (distance) C4'-P energy: -82.175 bonds (distance) P-C4' energy: -109.172 flat angles C4'-P-C4' energy: -104.398 flat angles P-C4'-P energy: -69.430 tors. eta vs tors. theta energy: -109.819 Dist. restrs. and SS energy: 15.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1232.864159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.864159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.134286 (E_RNA) where: Base-Base interactions energy: -798.671 where: short stacking energy: -347.003 Base-Backbone interact. energy: -1.262 local terms energy: -453.201175 where: bonds (distance) C4'-P energy: -97.578 bonds (distance) P-C4' energy: -106.763 flat angles C4'-P-C4' energy: -109.390 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 20.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1083.027963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.027963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.005118 (E_RNA) where: Base-Base interactions energy: -733.570 where: short stacking energy: -291.096 Base-Backbone interact. energy: 2.767 local terms energy: -391.201278 where: bonds (distance) C4'-P energy: -88.768 bonds (distance) P-C4' energy: -102.684 flat angles C4'-P-C4' energy: -85.248 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: 38.977 (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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1846.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.324446 (E_RNA) where: Base-Base interactions energy: -1252.892 where: short stacking energy: -497.131 Base-Backbone interact. energy: -3.886 local terms energy: -615.546180 where: bonds (distance) C4'-P energy: -135.350 bonds (distance) P-C4' energy: -131.065 flat angles C4'-P-C4' energy: -124.888 flat angles P-C4'-P energy: -82.470 tors. eta vs tors. theta energy: -141.773 Dist. restrs. and SS energy: 25.528 (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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1723.509537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.509537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.443985 (E_RNA) where: Base-Base interactions energy: -1142.852 where: short stacking energy: -453.195 Base-Backbone interact. energy: 1.064 local terms energy: -591.656149 where: bonds (distance) C4'-P energy: -122.054 bonds (distance) P-C4' energy: -122.495 flat angles C4'-P-C4' energy: -132.023 flat angles P-C4'-P energy: -69.117 tors. eta vs tors. theta energy: -145.968 Dist. restrs. and SS energy: 9.934 (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: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1699.051387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.051387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.948019 (E_RNA) where: Base-Base interactions energy: -1152.150 where: short stacking energy: -455.096 Base-Backbone interact. energy: -2.612 local terms energy: -555.186154 where: bonds (distance) C4'-P energy: -108.976 bonds (distance) P-C4' energy: -115.451 flat angles C4'-P-C4' energy: -125.888 flat angles P-C4'-P energy: -77.909 tors. eta vs tors. theta energy: -126.962 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1641.093965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.093965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.801750 (E_RNA) where: Base-Base interactions energy: -1091.383 where: short stacking energy: -449.576 Base-Backbone interact. energy: -3.150 local terms energy: -558.268530 where: bonds (distance) C4'-P energy: -127.055 bonds (distance) P-C4' energy: -103.511 flat angles C4'-P-C4' energy: -106.257 flat angles P-C4'-P energy: -75.030 tors. eta vs tors. theta energy: -146.415 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1529.384924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.384924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.084884 (E_RNA) where: Base-Base interactions energy: -1046.267 where: short stacking energy: -427.591 Base-Backbone interact. energy: -2.644 local terms energy: -498.173649 where: bonds (distance) C4'-P energy: -103.028 bonds (distance) P-C4' energy: -104.987 flat angles C4'-P-C4' energy: -100.127 flat angles P-C4'-P energy: -76.949 tors. eta vs tors. theta energy: -113.082 Dist. restrs. and SS energy: 17.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1499.650580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.650580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.377440 (E_RNA) where: Base-Base interactions energy: -1014.853 where: short stacking energy: -407.522 Base-Backbone interact. energy: -1.017 local terms energy: -497.507485 where: bonds (distance) C4'-P energy: -101.292 bonds (distance) P-C4' energy: -105.429 flat angles C4'-P-C4' energy: -111.015 flat angles P-C4'-P energy: -61.605 tors. eta vs tors. theta energy: -118.166 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1537.816921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.816921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.405030 (E_RNA) where: Base-Base interactions energy: -1067.978 where: short stacking energy: -411.060 Base-Backbone interact. energy: 2.938 local terms energy: -481.365212 where: bonds (distance) C4'-P energy: -97.482 bonds (distance) P-C4' energy: -100.236 flat angles C4'-P-C4' energy: -99.508 flat angles P-C4'-P energy: -64.588 tors. eta vs tors. theta energy: -119.551 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1215.245002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.245002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.100858 (E_RNA) where: Base-Base interactions energy: -799.365 where: short stacking energy: -322.279 Base-Backbone interact. energy: -1.255 local terms energy: -450.481378 where: bonds (distance) C4'-P energy: -105.707 bonds (distance) P-C4' energy: -113.100 flat angles C4'-P-C4' energy: -92.100 flat angles P-C4'-P energy: -61.008 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: 35.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1197.276179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.276179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.217363 (E_RNA) where: Base-Base interactions energy: -793.785 where: short stacking energy: -300.493 Base-Backbone interact. energy: -0.230 local terms energy: -426.201779 where: bonds (distance) C4'-P energy: -109.224 bonds (distance) P-C4' energy: -91.333 flat angles C4'-P-C4' energy: -95.929 flat angles P-C4'-P energy: -63.421 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: 22.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1231.730199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.730199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.520997 (E_RNA) where: Base-Base interactions energy: -810.519 where: short stacking energy: -342.564 Base-Backbone interact. energy: -2.219 local terms energy: -442.783509 where: bonds (distance) C4'-P energy: -111.049 bonds (distance) P-C4' energy: -78.660 flat angles C4'-P-C4' energy: -98.061 flat angles P-C4'-P energy: -66.406 tors. eta vs tors. theta energy: -88.608 Dist. restrs. and SS energy: 23.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1864.280755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.280755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.950857 (E_RNA) where: Base-Base interactions energy: -1288.352 where: short stacking energy: -528.662 Base-Backbone interact. energy: -2.752 local terms energy: -596.846261 where: bonds (distance) C4'-P energy: -121.153 bonds (distance) P-C4' energy: -121.990 flat angles C4'-P-C4' energy: -126.135 flat angles P-C4'-P energy: -75.355 tors. eta vs tors. theta energy: -152.213 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: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1804.506014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.506014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.874167 (E_RNA) where: Base-Base interactions energy: -1197.113 where: short stacking energy: -494.221 Base-Backbone interact. energy: -5.664 local terms energy: -616.097295 where: bonds (distance) C4'-P energy: -125.789 bonds (distance) P-C4' energy: -123.528 flat angles C4'-P-C4' energy: -140.382 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -138.500 Dist. restrs. and SS energy: 14.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1740.872999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.872999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.995986 (E_RNA) where: Base-Base interactions energy: -1168.940 where: short stacking energy: -494.126 Base-Backbone interact. energy: -1.291 local terms energy: -585.764181 where: bonds (distance) C4'-P energy: -116.281 bonds (distance) P-C4' energy: -113.734 flat angles C4'-P-C4' energy: -131.894 flat angles P-C4'-P energy: -75.454 tors. eta vs tors. theta energy: -148.401 Dist. restrs. and SS energy: 15.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1636.607486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.607486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.911758 (E_RNA) where: Base-Base interactions energy: -1088.714 where: short stacking energy: -439.846 Base-Backbone interact. energy: -0.714 local terms energy: -558.484002 where: bonds (distance) C4'-P energy: -107.062 bonds (distance) P-C4' energy: -118.555 flat angles C4'-P-C4' energy: -132.112 flat angles P-C4'-P energy: -69.004 tors. eta vs tors. theta energy: -131.750 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1601.042213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.042213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.192143 (E_RNA) where: Base-Base interactions energy: -1074.696 where: short stacking energy: -454.483 Base-Backbone interact. energy: -0.441 local terms energy: -538.055208 where: bonds (distance) C4'-P energy: -121.179 bonds (distance) P-C4' energy: -111.448 flat angles C4'-P-C4' energy: -112.581 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -135.384 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1603.847738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.847738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.911677 (E_RNA) where: Base-Base interactions energy: -1095.399 where: short stacking energy: -454.658 Base-Backbone interact. energy: -0.057 local terms energy: -519.455658 where: bonds (distance) C4'-P energy: -102.296 bonds (distance) P-C4' energy: -107.214 flat angles C4'-P-C4' energy: -108.807 flat angles P-C4'-P energy: -78.043 tors. eta vs tors. theta energy: -123.095 Dist. restrs. and SS energy: 11.064 (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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1500.240359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.240359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.075402 (E_RNA) where: Base-Base interactions energy: -1034.369 where: short stacking energy: -415.443 Base-Backbone interact. energy: -4.656 local terms energy: -482.049656 where: bonds (distance) C4'-P energy: -95.439 bonds (distance) P-C4' energy: -100.839 flat angles C4'-P-C4' energy: -111.872 flat angles P-C4'-P energy: -57.950 tors. eta vs tors. theta energy: -115.950 Dist. restrs. and SS energy: 20.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1243.796028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.796028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.874289 (E_RNA) where: Base-Base interactions energy: -844.240 where: short stacking energy: -343.980 Base-Backbone interact. energy: 4.461 local terms energy: -422.095050 where: bonds (distance) C4'-P energy: -96.160 bonds (distance) P-C4' energy: -92.938 flat angles C4'-P-C4' energy: -101.449 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -79.371 Dist. restrs. and SS energy: 18.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1240.959027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.959027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.366124 (E_RNA) where: Base-Base interactions energy: -839.418 where: short stacking energy: -331.345 Base-Backbone interact. energy: 3.065 local terms energy: -428.012944 where: bonds (distance) C4'-P energy: -90.436 bonds (distance) P-C4' energy: -105.912 flat angles C4'-P-C4' energy: -79.421 flat angles P-C4'-P energy: -66.099 tors. eta vs tors. theta energy: -86.145 Dist. restrs. and SS energy: 23.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1366.587115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.587115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.939034 (E_RNA) where: Base-Base interactions energy: -922.921 where: short stacking energy: -381.486 Base-Backbone interact. energy: 4.232 local terms energy: -457.249541 where: bonds (distance) C4'-P energy: -81.858 bonds (distance) P-C4' energy: -98.236 flat angles C4'-P-C4' energy: -95.946 flat angles P-C4'-P energy: -69.810 tors. eta vs tors. theta energy: -111.401 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1893.325595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.325595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.369245 (E_RNA) where: Base-Base interactions energy: -1293.271 where: short stacking energy: -513.622 Base-Backbone interact. energy: -2.486 local terms energy: -604.611881 where: bonds (distance) C4'-P energy: -125.719 bonds (distance) P-C4' energy: -114.602 flat angles C4'-P-C4' energy: -128.449 flat angles P-C4'-P energy: -87.148 tors. eta vs tors. theta energy: -148.695 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1845.013805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.013805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.270408 (E_RNA) where: Base-Base interactions energy: -1291.154 where: short stacking energy: -546.775 Base-Backbone interact. energy: -3.857 local terms energy: -580.258666 where: bonds (distance) C4'-P energy: -108.875 bonds (distance) P-C4' energy: -113.312 flat angles C4'-P-C4' energy: -128.214 flat angles P-C4'-P energy: -80.009 tors. eta vs tors. theta energy: -149.849 Dist. restrs. and SS energy: 30.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1717.407511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.407511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.372963 (E_RNA) where: Base-Base interactions energy: -1154.773 where: short stacking energy: -472.339 Base-Backbone interact. energy: -1.296 local terms energy: -574.303990 where: bonds (distance) C4'-P energy: -107.168 bonds (distance) P-C4' energy: -128.118 flat angles C4'-P-C4' energy: -124.130 flat angles P-C4'-P energy: -68.049 tors. eta vs tors. theta energy: -146.839 Dist. restrs. and SS energy: 12.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1687.411674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.411674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.745367 (E_RNA) where: Base-Base interactions energy: -1135.446 where: short stacking energy: -449.388 Base-Backbone interact. energy: -1.308 local terms energy: -561.991243 where: bonds (distance) C4'-P energy: -119.969 bonds (distance) P-C4' energy: -113.979 flat angles C4'-P-C4' energy: -134.021 flat angles P-C4'-P energy: -72.750 tors. eta vs tors. theta energy: -121.272 Dist. restrs. and SS energy: 11.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1709.925360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.925360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.457531 (E_RNA) where: Base-Base interactions energy: -1163.161 where: short stacking energy: -474.636 Base-Backbone interact. energy: -1.301 local terms energy: -558.995916 where: bonds (distance) C4'-P energy: -116.823 bonds (distance) P-C4' energy: -110.819 flat angles C4'-P-C4' energy: -131.334 flat angles P-C4'-P energy: -70.073 tors. eta vs tors. theta energy: -129.946 Dist. restrs. and SS energy: 13.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1573.331767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.331767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.611948 (E_RNA) where: Base-Base interactions energy: -1056.062 where: short stacking energy: -426.008 Base-Backbone interact. energy: 0.178 local terms energy: -524.728034 where: bonds (distance) C4'-P energy: -121.857 bonds (distance) P-C4' energy: -101.460 flat angles C4'-P-C4' energy: -108.538 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -127.627 Dist. restrs. and SS energy: 7.280 (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: 8 Temperature: 1.200000 Total energy: -1497.402504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.402504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.451064 (E_RNA) where: Base-Base interactions energy: -1038.394 where: short stacking energy: -404.197 Base-Backbone interact. energy: -2.059 local terms energy: -479.997744 where: bonds (distance) C4'-P energy: -82.919 bonds (distance) P-C4' energy: -86.593 flat angles C4'-P-C4' energy: -113.323 flat angles P-C4'-P energy: -71.864 tors. eta vs tors. theta energy: -125.300 Dist. restrs. and SS energy: 23.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1269.091331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.091331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.380267 (E_RNA) where: Base-Base interactions energy: -839.343 where: short stacking energy: -317.960 Base-Backbone interact. energy: -4.043 local terms energy: -453.993781 where: bonds (distance) C4'-P energy: -104.858 bonds (distance) P-C4' energy: -89.742 flat angles C4'-P-C4' energy: -117.214 flat angles P-C4'-P energy: -76.408 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 28.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1450.535638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.535638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.263490 (E_RNA) where: Base-Base interactions energy: -970.548 where: short stacking energy: -395.107 Base-Backbone interact. energy: -0.158 local terms energy: -497.557767 where: bonds (distance) C4'-P energy: -103.468 bonds (distance) P-C4' energy: -98.396 flat angles C4'-P-C4' energy: -124.242 flat angles P-C4'-P energy: -62.334 tors. eta vs tors. theta energy: -109.117 Dist. restrs. and SS energy: 17.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1252.157867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.157867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.866526 (E_RNA) where: Base-Base interactions energy: -846.805 where: short stacking energy: -345.052 Base-Backbone interact. energy: -0.267 local terms energy: -422.794591 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -102.726 flat angles C4'-P-C4' energy: -93.861 flat angles P-C4'-P energy: -75.340 tors. eta vs tors. theta energy: -82.973 Dist. restrs. and SS energy: 17.709 (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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1899.056071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.056071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.909979 (E_RNA) where: Base-Base interactions energy: -1298.320 where: short stacking energy: -538.777 Base-Backbone interact. energy: -2.137 local terms energy: -607.452783 where: bonds (distance) C4'-P energy: -118.715 bonds (distance) P-C4' energy: -120.852 flat angles C4'-P-C4' energy: -135.195 flat angles P-C4'-P energy: -87.075 tors. eta vs tors. theta energy: -145.616 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1867.761190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.761190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.041794 (E_RNA) where: Base-Base interactions energy: -1294.477 where: short stacking energy: -529.146 Base-Backbone interact. energy: -1.550 local terms energy: -596.014887 where: bonds (distance) C4'-P energy: -105.742 bonds (distance) P-C4' energy: -126.558 flat angles C4'-P-C4' energy: -133.342 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -152.715 Dist. restrs. and SS energy: 24.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1800.705848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.705848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.028562 (E_RNA) where: Base-Base interactions energy: -1216.357 where: short stacking energy: -499.133 Base-Backbone interact. energy: -1.729 local terms energy: -593.942464 where: bonds (distance) C4'-P energy: -115.684 bonds (distance) P-C4' energy: -118.755 flat angles C4'-P-C4' energy: -125.920 flat angles P-C4'-P energy: -84.023 tors. eta vs tors. theta energy: -149.561 Dist. restrs. and SS energy: 11.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1764.941774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.941774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.506908 (E_RNA) where: Base-Base interactions energy: -1226.332 where: short stacking energy: -491.794 Base-Backbone interact. energy: -2.867 local terms energy: -545.307963 where: bonds (distance) C4'-P energy: -103.505 bonds (distance) P-C4' energy: -112.006 flat angles C4'-P-C4' energy: -123.633 flat angles P-C4'-P energy: -64.384 tors. eta vs tors. theta energy: -141.780 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1667.273643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.273643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.706158 (E_RNA) where: Base-Base interactions energy: -1129.103 where: short stacking energy: -458.960 Base-Backbone interact. energy: -2.049 local terms energy: -540.555026 where: bonds (distance) C4'-P energy: -100.871 bonds (distance) P-C4' energy: -112.402 flat angles C4'-P-C4' energy: -128.231 flat angles P-C4'-P energy: -66.192 tors. eta vs tors. theta energy: -132.859 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1601.420223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.420223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.563157 (E_RNA) where: Base-Base interactions energy: -1080.007 where: short stacking energy: -441.024 Base-Backbone interact. energy: -3.037 local terms energy: -529.519408 where: bonds (distance) C4'-P energy: -101.575 bonds (distance) P-C4' energy: -107.069 flat angles C4'-P-C4' energy: -109.748 flat angles P-C4'-P energy: -79.645 tors. eta vs tors. theta energy: -131.482 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1445.072417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.072417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.662869 (E_RNA) where: Base-Base interactions energy: -1000.945 where: short stacking energy: -400.314 Base-Backbone interact. energy: -2.244 local terms energy: -455.474432 where: bonds (distance) C4'-P energy: -96.373 bonds (distance) P-C4' energy: -96.743 flat angles C4'-P-C4' energy: -96.568 flat angles P-C4'-P energy: -69.926 tors. eta vs tors. theta energy: -95.865 Dist. restrs. and SS energy: 13.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1478.798206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.798206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.166816 (E_RNA) where: Base-Base interactions energy: -955.489 where: short stacking energy: -359.659 Base-Backbone interact. energy: -4.174 local terms energy: -530.503945 where: bonds (distance) C4'-P energy: -123.628 bonds (distance) P-C4' energy: -110.211 flat angles C4'-P-C4' energy: -99.979 flat angles P-C4'-P energy: -86.758 tors. eta vs tors. theta energy: -109.928 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1272.480761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.480761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.403291 (E_RNA) where: Base-Base interactions energy: -853.989 where: short stacking energy: -334.327 Base-Backbone interact. energy: -0.271 local terms energy: -444.143114 where: bonds (distance) C4'-P energy: -107.872 bonds (distance) P-C4' energy: -89.879 flat angles C4'-P-C4' energy: -94.781 flat angles P-C4'-P energy: -63.733 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: 25.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1203.696800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.696800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.070230 (E_RNA) where: Base-Base interactions energy: -827.842 where: short stacking energy: -345.551 Base-Backbone interact. energy: -0.484 local terms energy: -406.744517 where: bonds (distance) C4'-P energy: -71.348 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -109.584 flat angles P-C4'-P energy: -65.014 tors. eta vs tors. theta energy: -87.971 Dist. restrs. and SS energy: 31.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1966.913514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.913514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.987961 (E_RNA) where: Base-Base interactions energy: -1374.703 where: short stacking energy: -561.005 Base-Backbone interact. energy: -2.546 local terms energy: -608.738403 where: bonds (distance) C4'-P energy: -116.914 bonds (distance) P-C4' energy: -120.565 flat angles C4'-P-C4' energy: -126.513 flat angles P-C4'-P energy: -88.859 tors. eta vs tors. theta energy: -155.887 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1875.147922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.147922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.124040 (E_RNA) where: Base-Base interactions energy: -1250.582 where: short stacking energy: -502.863 Base-Backbone interact. energy: -0.159 local terms energy: -633.382436 where: bonds (distance) C4'-P energy: -128.628 bonds (distance) P-C4' energy: -129.544 flat angles C4'-P-C4' energy: -133.616 flat angles P-C4'-P energy: -87.707 tors. eta vs tors. theta energy: -153.888 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1838.860237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.860237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.917463 (E_RNA) where: Base-Base interactions energy: -1290.241 where: short stacking energy: -540.391 Base-Backbone interact. energy: 1.957 local terms energy: -559.633828 where: bonds (distance) C4'-P energy: -117.027 bonds (distance) P-C4' energy: -101.375 flat angles C4'-P-C4' energy: -119.958 flat angles P-C4'-P energy: -71.763 tors. eta vs tors. theta energy: -149.512 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1745.372790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.372790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.118488 (E_RNA) where: Base-Base interactions energy: -1193.653 where: short stacking energy: -490.887 Base-Backbone interact. energy: -0.490 local terms energy: -563.975758 where: bonds (distance) C4'-P energy: -118.313 bonds (distance) P-C4' energy: -117.157 flat angles C4'-P-C4' energy: -112.637 flat angles P-C4'-P energy: -66.665 tors. eta vs tors. theta energy: -149.204 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1705.841695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.841695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.635055 (E_RNA) where: Base-Base interactions energy: -1161.628 where: short stacking energy: -505.555 Base-Backbone interact. energy: 1.391 local terms energy: -552.397534 where: bonds (distance) C4'-P energy: -118.480 bonds (distance) P-C4' energy: -101.031 flat angles C4'-P-C4' energy: -114.677 flat angles P-C4'-P energy: -79.093 tors. eta vs tors. theta energy: -139.117 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1680.080518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.080518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.277580 (E_RNA) where: Base-Base interactions energy: -1113.342 where: short stacking energy: -477.479 Base-Backbone interact. energy: -1.110 local terms energy: -569.825669 where: bonds (distance) C4'-P energy: -124.092 bonds (distance) P-C4' energy: -120.279 flat angles C4'-P-C4' energy: -106.572 flat angles P-C4'-P energy: -84.081 tors. eta vs tors. theta energy: -134.801 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1584.653423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.653423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.301316 (E_RNA) where: Base-Base interactions energy: -1089.718 where: short stacking energy: -456.793 Base-Backbone interact. energy: -2.278 local terms energy: -502.304844 where: bonds (distance) C4'-P energy: -103.955 bonds (distance) P-C4' energy: -104.148 flat angles C4'-P-C4' energy: -113.767 flat angles P-C4'-P energy: -59.147 tors. eta vs tors. theta energy: -121.289 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1377.390138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.390138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.586378 (E_RNA) where: Base-Base interactions energy: -933.064 where: short stacking energy: -377.846 Base-Backbone interact. energy: 2.309 local terms energy: -464.831036 where: bonds (distance) C4'-P energy: -98.481 bonds (distance) P-C4' energy: -96.320 flat angles C4'-P-C4' energy: -108.860 flat angles P-C4'-P energy: -66.968 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 18.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1209.574918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.574918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.905546 (E_RNA) where: Base-Base interactions energy: -779.802 where: short stacking energy: -314.440 Base-Backbone interact. energy: 2.440 local terms energy: -467.543451 where: bonds (distance) C4'-P energy: -96.521 bonds (distance) P-C4' energy: -100.197 flat angles C4'-P-C4' energy: -113.761 flat angles P-C4'-P energy: -66.586 tors. eta vs tors. theta energy: -90.478 Dist. restrs. and SS energy: 35.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1169.473749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.473749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.284222 (E_RNA) where: Base-Base interactions energy: -768.834 where: short stacking energy: -301.879 Base-Backbone interact. energy: 1.729 local terms energy: -428.179114 where: bonds (distance) C4'-P energy: -111.663 bonds (distance) P-C4' energy: -93.182 flat angles C4'-P-C4' energy: -102.143 flat angles P-C4'-P energy: -67.622 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 25.810 (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: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2007.628743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.628743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.484628 (E_RNA) where: Base-Base interactions energy: -1396.829 where: short stacking energy: -553.697 Base-Backbone interact. energy: -2.253 local terms energy: -626.402259 where: bonds (distance) C4'-P energy: -127.940 bonds (distance) P-C4' energy: -113.202 flat angles C4'-P-C4' energy: -137.266 flat angles P-C4'-P energy: -80.778 tors. eta vs tors. theta energy: -167.216 Dist. restrs. and SS energy: 17.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1836.561729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.561729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.522448 (E_RNA) where: Base-Base interactions energy: -1256.877 where: short stacking energy: -485.270 Base-Backbone interact. energy: -2.937 local terms energy: -585.708096 where: bonds (distance) C4'-P energy: -125.069 bonds (distance) P-C4' energy: -142.136 flat angles C4'-P-C4' energy: -118.006 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -149.124 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1923.010285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.010285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.183556 (E_RNA) where: Base-Base interactions energy: -1331.271 where: short stacking energy: -550.550 Base-Backbone interact. energy: -2.896 local terms energy: -598.016610 where: bonds (distance) C4'-P energy: -109.857 bonds (distance) P-C4' energy: -107.939 flat angles C4'-P-C4' energy: -137.956 flat angles P-C4'-P energy: -77.782 tors. eta vs tors. theta energy: -164.483 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1715.486774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.486774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.977650 (E_RNA) where: Base-Base interactions energy: -1157.756 where: short stacking energy: -461.120 Base-Backbone interact. energy: -1.742 local terms energy: -577.478828 where: bonds (distance) C4'-P energy: -114.811 bonds (distance) P-C4' energy: -108.341 flat angles C4'-P-C4' energy: -133.415 flat angles P-C4'-P energy: -84.120 tors. eta vs tors. theta energy: -136.792 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: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1802.671946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.671946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.110793 (E_RNA) where: Base-Base interactions energy: -1248.270 where: short stacking energy: -506.117 Base-Backbone interact. energy: 0.198 local terms energy: -561.038340 where: bonds (distance) C4'-P energy: -112.066 bonds (distance) P-C4' energy: -110.671 flat angles C4'-P-C4' energy: -102.577 flat angles P-C4'-P energy: -83.703 tors. eta vs tors. theta energy: -152.021 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1642.755223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.755223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.578469 (E_RNA) where: Base-Base interactions energy: -1123.701 where: short stacking energy: -461.732 Base-Backbone interact. energy: -0.634 local terms energy: -526.243922 where: bonds (distance) C4'-P energy: -96.244 bonds (distance) P-C4' energy: -102.841 flat angles C4'-P-C4' energy: -115.502 flat angles P-C4'-P energy: -85.104 tors. eta vs tors. theta energy: -126.552 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1549.657491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.657491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.930315 (E_RNA) where: Base-Base interactions energy: -1059.240 where: short stacking energy: -434.982 Base-Backbone interact. energy: -2.203 local terms energy: -495.487752 where: bonds (distance) C4'-P energy: -95.383 bonds (distance) P-C4' energy: -103.687 flat angles C4'-P-C4' energy: -114.089 flat angles P-C4'-P energy: -71.759 tors. eta vs tors. theta energy: -110.570 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1490.111181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.111181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.476389 (E_RNA) where: Base-Base interactions energy: -1009.443 where: short stacking energy: -410.001 Base-Backbone interact. energy: 1.964 local terms energy: -495.997332 where: bonds (distance) C4'-P energy: -95.946 bonds (distance) P-C4' energy: -105.665 flat angles C4'-P-C4' energy: -106.670 flat angles P-C4'-P energy: -64.497 tors. eta vs tors. theta energy: -123.220 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: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1297.082052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.082052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.573642 (E_RNA) where: Base-Base interactions energy: -862.319 where: short stacking energy: -352.956 Base-Backbone interact. energy: -2.714 local terms energy: -472.540989 where: bonds (distance) C4'-P energy: -101.150 bonds (distance) P-C4' energy: -93.440 flat angles C4'-P-C4' energy: -134.669 flat angles P-C4'-P energy: -59.906 tors. eta vs tors. theta energy: -83.375 Dist. restrs. and SS energy: 40.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1192.586205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.586205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.566586 (E_RNA) where: Base-Base interactions energy: -799.051 where: short stacking energy: -319.653 Base-Backbone interact. energy: 0.898 local terms energy: -414.413903 where: bonds (distance) C4'-P energy: -92.425 bonds (distance) P-C4' energy: -85.189 flat angles C4'-P-C4' energy: -112.456 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -73.086 Dist. restrs. and SS energy: 19.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1995.777085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.777085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.704893 (E_RNA) where: Base-Base interactions energy: -1374.746 where: short stacking energy: -548.223 Base-Backbone interact. energy: -3.385 local terms energy: -637.573802 where: bonds (distance) C4'-P energy: -118.310 bonds (distance) P-C4' energy: -130.440 flat angles C4'-P-C4' energy: -139.586 flat angles P-C4'-P energy: -84.175 tors. eta vs tors. theta energy: -165.062 Dist. restrs. and SS energy: 19.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1916.737893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.737893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.201552 (E_RNA) where: Base-Base interactions energy: -1303.012 where: short stacking energy: -508.123 Base-Backbone interact. energy: -3.792 local terms energy: -619.397080 where: bonds (distance) C4'-P energy: -109.172 bonds (distance) P-C4' energy: -137.098 flat angles C4'-P-C4' energy: -142.835 flat angles P-C4'-P energy: -83.797 tors. eta vs tors. theta energy: -146.496 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1918.260477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.260477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.186814 (E_RNA) where: Base-Base interactions energy: -1321.260 where: short stacking energy: -536.107 Base-Backbone interact. energy: -0.164 local terms energy: -606.762166 where: bonds (distance) C4'-P energy: -114.808 bonds (distance) P-C4' energy: -133.301 flat angles C4'-P-C4' energy: -124.043 flat angles P-C4'-P energy: -71.626 tors. eta vs tors. theta energy: -162.984 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1806.922634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.922634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.185728 (E_RNA) where: Base-Base interactions energy: -1258.251 where: short stacking energy: -511.657 Base-Backbone interact. energy: -3.995 local terms energy: -558.939297 where: bonds (distance) C4'-P energy: -90.664 bonds (distance) P-C4' energy: -114.527 flat angles C4'-P-C4' energy: -131.477 flat angles P-C4'-P energy: -78.448 tors. eta vs tors. theta energy: -143.822 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: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1771.407125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.407125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.038728 (E_RNA) where: Base-Base interactions energy: -1192.996 where: short stacking energy: -506.789 Base-Backbone interact. energy: -0.477 local terms energy: -585.565730 where: bonds (distance) C4'-P energy: -103.816 bonds (distance) P-C4' energy: -115.822 flat angles C4'-P-C4' energy: -131.209 flat angles P-C4'-P energy: -75.401 tors. eta vs tors. theta energy: -159.319 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1679.955695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.955695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.823291 (E_RNA) where: Base-Base interactions energy: -1156.156 where: short stacking energy: -471.611 Base-Backbone interact. energy: 5.326 local terms energy: -537.992486 where: bonds (distance) C4'-P energy: -113.808 bonds (distance) P-C4' energy: -102.423 flat angles C4'-P-C4' energy: -111.207 flat angles P-C4'-P energy: -60.487 tors. eta vs tors. theta energy: -150.068 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1573.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.860405 (E_RNA) where: Base-Base interactions energy: -1097.820 where: short stacking energy: -450.839 Base-Backbone interact. energy: 1.940 local terms energy: -496.980237 where: bonds (distance) C4'-P energy: -83.217 bonds (distance) P-C4' energy: -109.849 flat angles C4'-P-C4' energy: -118.886 flat angles P-C4'-P energy: -57.898 tors. eta vs tors. theta energy: -127.129 Dist. restrs. and SS energy: 18.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1546.207727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.207727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.872043 (E_RNA) where: Base-Base interactions energy: -1059.332 where: short stacking energy: -438.757 Base-Backbone interact. energy: -1.641 local terms energy: -496.898900 where: bonds (distance) C4'-P energy: -90.508 bonds (distance) P-C4' energy: -105.094 flat angles C4'-P-C4' energy: -106.847 flat angles P-C4'-P energy: -64.995 tors. eta vs tors. theta energy: -129.455 Dist. restrs. and SS energy: 11.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1349.149919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.149919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.292777 (E_RNA) where: Base-Base interactions energy: -916.791 where: short stacking energy: -368.636 Base-Backbone interact. energy: -2.080 local terms energy: -457.421986 where: bonds (distance) C4'-P energy: -88.328 bonds (distance) P-C4' energy: -98.968 flat angles C4'-P-C4' energy: -98.720 flat angles P-C4'-P energy: -70.226 tors. eta vs tors. theta energy: -101.179 Dist. restrs. and SS energy: 27.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1296.290896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.290896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.909919 (E_RNA) where: Base-Base interactions energy: -895.614 where: short stacking energy: -369.471 Base-Backbone interact. energy: 0.640 local terms energy: -415.935601 where: bonds (distance) C4'-P energy: -92.436 bonds (distance) P-C4' energy: -86.310 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -52.365 tors. eta vs tors. theta energy: -99.243 Dist. restrs. and SS energy: 14.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2015.571612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.571612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.273264 (E_RNA) where: Base-Base interactions energy: -1394.603 where: short stacking energy: -589.993 Base-Backbone interact. energy: -2.337 local terms energy: -638.334090 where: bonds (distance) C4'-P energy: -127.677 bonds (distance) P-C4' energy: -123.649 flat angles C4'-P-C4' energy: -127.378 flat angles P-C4'-P energy: -84.874 tors. eta vs tors. theta energy: -174.756 Dist. restrs. and SS energy: 19.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1994.175039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.175039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.219076 (E_RNA) where: Base-Base interactions energy: -1384.811 where: short stacking energy: -533.795 Base-Backbone interact. energy: -2.548 local terms energy: -615.859394 where: bonds (distance) C4'-P energy: -118.010 bonds (distance) P-C4' energy: -121.819 flat angles C4'-P-C4' energy: -132.271 flat angles P-C4'-P energy: -84.066 tors. eta vs tors. theta energy: -159.693 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1851.816176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.816176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.701340 (E_RNA) where: Base-Base interactions energy: -1281.039 where: short stacking energy: -505.091 Base-Backbone interact. energy: -0.239 local terms energy: -579.422790 where: bonds (distance) C4'-P energy: -113.669 bonds (distance) P-C4' energy: -116.320 flat angles C4'-P-C4' energy: -127.754 flat angles P-C4'-P energy: -74.461 tors. eta vs tors. theta energy: -147.219 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1815.641578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.641578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.892066 (E_RNA) where: Base-Base interactions energy: -1233.773 where: short stacking energy: -537.491 Base-Backbone interact. energy: -2.348 local terms energy: -586.771611 where: bonds (distance) C4'-P energy: -113.715 bonds (distance) P-C4' energy: -109.362 flat angles C4'-P-C4' energy: -120.916 flat angles P-C4'-P energy: -77.952 tors. eta vs tors. theta energy: -164.826 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1745.302784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.302784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.399555 (E_RNA) where: Base-Base interactions energy: -1195.380 where: short stacking energy: -503.413 Base-Backbone interact. energy: -0.473 local terms energy: -566.546326 where: bonds (distance) C4'-P energy: -105.742 bonds (distance) P-C4' energy: -101.781 flat angles C4'-P-C4' energy: -138.159 flat angles P-C4'-P energy: -82.263 tors. eta vs tors. theta energy: -138.600 Dist. restrs. and SS energy: 17.097 (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: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1771.412395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.412395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.566900 (E_RNA) where: Base-Base interactions energy: -1209.507 where: short stacking energy: -516.312 Base-Backbone interact. energy: -0.984 local terms energy: -573.075126 where: bonds (distance) C4'-P energy: -105.882 bonds (distance) P-C4' energy: -113.213 flat angles C4'-P-C4' energy: -127.078 flat angles P-C4'-P energy: -68.820 tors. eta vs tors. theta energy: -158.083 Dist. restrs. and SS energy: 12.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1607.278289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.278289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.904467 (E_RNA) where: Base-Base interactions energy: -1096.406 where: short stacking energy: -461.186 Base-Backbone interact. energy: 1.084 local terms energy: -526.581782 where: bonds (distance) C4'-P energy: -102.463 bonds (distance) P-C4' energy: -86.283 flat angles C4'-P-C4' energy: -124.694 flat angles P-C4'-P energy: -68.384 tors. eta vs tors. theta energy: -144.759 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1562.370774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.370774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.789154 (E_RNA) where: Base-Base interactions energy: -1055.977 where: short stacking energy: -432.450 Base-Backbone interact. energy: -3.915 local terms energy: -517.897288 where: bonds (distance) C4'-P energy: -100.720 bonds (distance) P-C4' energy: -95.343 flat angles C4'-P-C4' energy: -114.943 flat angles P-C4'-P energy: -73.916 tors. eta vs tors. theta energy: -132.974 Dist. restrs. and SS energy: 15.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1382.123767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.123767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.269661 (E_RNA) where: Base-Base interactions energy: -917.960 where: short stacking energy: -366.299 Base-Backbone interact. energy: -3.838 local terms energy: -482.471834 where: bonds (distance) C4'-P energy: -100.062 bonds (distance) P-C4' energy: -109.661 flat angles C4'-P-C4' energy: -106.802 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -106.073 Dist. restrs. and SS energy: 22.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1319.037099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.037099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.289941 (E_RNA) where: Base-Base interactions energy: -877.313 where: short stacking energy: -363.850 Base-Backbone interact. energy: -3.145 local terms energy: -456.832533 where: bonds (distance) C4'-P energy: -87.943 bonds (distance) P-C4' energy: -99.198 flat angles C4'-P-C4' energy: -98.519 flat angles P-C4'-P energy: -65.225 tors. eta vs tors. theta energy: -105.948 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: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2048.671342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.671342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.037979 (E_RNA) where: Base-Base interactions energy: -1412.792 where: short stacking energy: -565.452 Base-Backbone interact. energy: -1.199 local terms energy: -644.046698 where: bonds (distance) C4'-P energy: -121.828 bonds (distance) P-C4' energy: -131.731 flat angles C4'-P-C4' energy: -132.277 flat angles P-C4'-P energy: -91.986 tors. eta vs tors. theta energy: -166.225 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1966.854792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.854792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.830909 (E_RNA) where: Base-Base interactions energy: -1374.611 where: short stacking energy: -577.159 Base-Backbone interact. energy: -3.872 local terms energy: -606.348668 where: bonds (distance) C4'-P energy: -107.305 bonds (distance) P-C4' energy: -115.138 flat angles C4'-P-C4' energy: -138.077 flat angles P-C4'-P energy: -76.062 tors. eta vs tors. theta energy: -169.767 Dist. restrs. and SS energy: 17.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1880.075830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.075830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.896666 (E_RNA) where: Base-Base interactions energy: -1278.833 where: short stacking energy: -540.196 Base-Backbone interact. energy: 0.450 local terms energy: -611.514236 where: bonds (distance) C4'-P energy: -130.533 bonds (distance) P-C4' energy: -116.837 flat angles C4'-P-C4' energy: -132.393 flat angles P-C4'-P energy: -81.705 tors. eta vs tors. theta energy: -150.046 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1812.946323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.946323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.646783 (E_RNA) where: Base-Base interactions energy: -1220.618 where: short stacking energy: -493.528 Base-Backbone interact. energy: -2.650 local terms energy: -600.378884 where: bonds (distance) C4'-P energy: -111.280 bonds (distance) P-C4' energy: -122.081 flat angles C4'-P-C4' energy: -136.667 flat angles P-C4'-P energy: -84.922 tors. eta vs tors. theta energy: -145.429 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1802.381698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.381698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.741373 (E_RNA) where: Base-Base interactions energy: -1229.297 where: short stacking energy: -506.106 Base-Backbone interact. energy: 1.019 local terms energy: -583.463638 where: bonds (distance) C4'-P energy: -97.207 bonds (distance) P-C4' energy: -117.378 flat angles C4'-P-C4' energy: -128.692 flat angles P-C4'-P energy: -88.230 tors. eta vs tors. theta energy: -151.956 Dist. restrs. and SS energy: 9.360 (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: 14 Temperature: 1.150000 Total energy: -1663.885622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.885622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.441747 (E_RNA) where: Base-Base interactions energy: -1151.929 where: short stacking energy: -475.799 Base-Backbone interact. energy: -4.065 local terms energy: -526.448438 where: bonds (distance) C4'-P energy: -100.691 bonds (distance) P-C4' energy: -91.729 flat angles C4'-P-C4' energy: -129.236 flat angles P-C4'-P energy: -67.866 tors. eta vs tors. theta energy: -136.925 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: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1618.649587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.649587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.377578 (E_RNA) where: Base-Base interactions energy: -1103.416 where: short stacking energy: -445.834 Base-Backbone interact. energy: -1.035 local terms energy: -527.927144 where: bonds (distance) C4'-P energy: -102.545 bonds (distance) P-C4' energy: -105.521 flat angles C4'-P-C4' energy: -104.627 flat angles P-C4'-P energy: -78.264 tors. eta vs tors. theta energy: -136.971 Dist. restrs. and SS energy: 13.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1532.351490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.351490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.768528 (E_RNA) where: Base-Base interactions energy: -1025.471 where: short stacking energy: -432.014 Base-Backbone interact. energy: 1.006 local terms energy: -518.303889 where: bonds (distance) C4'-P energy: -75.885 bonds (distance) P-C4' energy: -111.134 flat angles C4'-P-C4' energy: -128.627 flat angles P-C4'-P energy: -69.417 tors. eta vs tors. theta energy: -133.240 Dist. restrs. and SS energy: 10.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1430.853867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.853867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.092330 (E_RNA) where: Base-Base interactions energy: -977.489 where: short stacking energy: -396.849 Base-Backbone interact. energy: 0.974 local terms energy: -480.577682 where: bonds (distance) C4'-P energy: -82.074 bonds (distance) P-C4' energy: -104.179 flat angles C4'-P-C4' energy: -105.728 flat angles P-C4'-P energy: -77.791 tors. eta vs tors. theta energy: -110.805 Dist. restrs. and SS energy: 26.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1279.598048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.598048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.956958 (E_RNA) where: Base-Base interactions energy: -866.666 where: short stacking energy: -342.692 Base-Backbone interact. energy: -2.133 local terms energy: -432.158597 where: bonds (distance) C4'-P energy: -97.350 bonds (distance) P-C4' energy: -91.671 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -90.172 Dist. restrs. and SS energy: 21.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2077.008300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.008300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.203671 (E_RNA) where: Base-Base interactions energy: -1434.728 where: short stacking energy: -570.781 Base-Backbone interact. energy: -1.834 local terms energy: -646.641780 where: bonds (distance) C4'-P energy: -130.825 bonds (distance) P-C4' energy: -127.666 flat angles C4'-P-C4' energy: -122.945 flat angles P-C4'-P energy: -90.365 tors. eta vs tors. theta energy: -174.840 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1940.624432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.624432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.306435 (E_RNA) where: Base-Base interactions energy: -1337.638 where: short stacking energy: -565.417 Base-Backbone interact. energy: -2.438 local terms energy: -621.230587 where: bonds (distance) C4'-P energy: -115.305 bonds (distance) P-C4' energy: -113.736 flat angles C4'-P-C4' energy: -134.785 flat angles P-C4'-P energy: -89.473 tors. eta vs tors. theta energy: -167.932 Dist. restrs. and SS energy: 20.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1887.251457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.251457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.420881 (E_RNA) where: Base-Base interactions energy: -1292.275 where: short stacking energy: -530.361 Base-Backbone interact. energy: -2.340 local terms energy: -596.806317 where: bonds (distance) C4'-P energy: -112.874 bonds (distance) P-C4' energy: -135.197 flat angles C4'-P-C4' energy: -120.228 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -152.848 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1878.335910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.335910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.204243 (E_RNA) where: Base-Base interactions energy: -1302.444 where: short stacking energy: -549.244 Base-Backbone interact. energy: -0.864 local terms energy: -578.895996 where: bonds (distance) C4'-P energy: -115.115 bonds (distance) P-C4' energy: -113.475 flat angles C4'-P-C4' energy: -132.128 flat angles P-C4'-P energy: -75.459 tors. eta vs tors. theta energy: -142.719 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1762.182711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.182711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.840515 (E_RNA) where: Base-Base interactions energy: -1199.950 where: short stacking energy: -483.499 Base-Backbone interact. energy: -2.672 local terms energy: -569.218240 where: bonds (distance) C4'-P energy: -106.206 bonds (distance) P-C4' energy: -116.573 flat angles C4'-P-C4' energy: -114.381 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -150.457 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1641.698338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.698338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.264752 (E_RNA) where: Base-Base interactions energy: -1099.154 where: short stacking energy: -442.931 Base-Backbone interact. energy: -1.057 local terms energy: -553.053626 where: bonds (distance) C4'-P energy: -118.188 bonds (distance) P-C4' energy: -104.617 flat angles C4'-P-C4' energy: -117.416 flat angles P-C4'-P energy: -78.099 tors. eta vs tors. theta energy: -134.734 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1602.972060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.972060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.237385 (E_RNA) where: Base-Base interactions energy: -1099.304 where: short stacking energy: -450.223 Base-Backbone interact. energy: 1.994 local terms energy: -519.927155 where: bonds (distance) C4'-P energy: -98.902 bonds (distance) P-C4' energy: -102.659 flat angles C4'-P-C4' energy: -114.620 flat angles P-C4'-P energy: -80.267 tors. eta vs tors. theta energy: -123.479 Dist. restrs. and SS energy: 14.265 (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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1530.581735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.581735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.857689 (E_RNA) where: Base-Base interactions energy: -1039.505 where: short stacking energy: -429.204 Base-Backbone interact. energy: 1.987 local terms energy: -505.339928 where: bonds (distance) C4'-P energy: -86.871 bonds (distance) P-C4' energy: -102.394 flat angles C4'-P-C4' energy: -119.140 flat angles P-C4'-P energy: -72.840 tors. eta vs tors. theta energy: -124.094 Dist. restrs. and SS energy: 12.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1401.711226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.711226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.572297 (E_RNA) where: Base-Base interactions energy: -925.424 where: short stacking energy: -371.263 Base-Backbone interact. energy: 1.338 local terms energy: -498.486533 where: bonds (distance) C4'-P energy: -100.815 bonds (distance) P-C4' energy: -107.860 flat angles C4'-P-C4' energy: -110.284 flat angles P-C4'-P energy: -72.922 tors. eta vs tors. theta energy: -106.606 Dist. restrs. and SS energy: 20.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1263.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.830606 (E_RNA) where: Base-Base interactions energy: -847.245 where: short stacking energy: -365.741 Base-Backbone interact. energy: -1.354 local terms energy: -441.231709 where: bonds (distance) C4'-P energy: -97.951 bonds (distance) P-C4' energy: -85.515 flat angles C4'-P-C4' energy: -97.685 flat angles P-C4'-P energy: -65.518 tors. eta vs tors. theta energy: -94.563 Dist. restrs. and SS energy: 25.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2069.587042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.587042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.296065 (E_RNA) where: Base-Base interactions energy: -1448.288 where: short stacking energy: -581.061 Base-Backbone interact. energy: -4.807 local terms energy: -622.200740 where: bonds (distance) C4'-P energy: -114.727 bonds (distance) P-C4' energy: -124.177 flat angles C4'-P-C4' energy: -133.152 flat angles P-C4'-P energy: -84.448 tors. eta vs tors. theta energy: -165.696 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1972.668773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.668773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.861274 (E_RNA) where: Base-Base interactions energy: -1360.766 where: short stacking energy: -555.049 Base-Backbone interact. energy: -4.277 local terms energy: -624.818008 where: bonds (distance) C4'-P energy: -119.928 bonds (distance) P-C4' energy: -108.804 flat angles C4'-P-C4' energy: -129.422 flat angles P-C4'-P energy: -93.953 tors. eta vs tors. theta energy: -172.710 Dist. restrs. and SS energy: 17.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1902.133595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.133595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.182958 (E_RNA) where: Base-Base interactions energy: -1292.131 where: short stacking energy: -559.082 Base-Backbone interact. energy: -3.352 local terms energy: -615.699809 where: bonds (distance) C4'-P energy: -115.958 bonds (distance) P-C4' energy: -117.229 flat angles C4'-P-C4' energy: -123.801 flat angles P-C4'-P energy: -94.790 tors. eta vs tors. theta energy: -163.921 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1854.572587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.572587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.897099 (E_RNA) where: Base-Base interactions energy: -1264.837 where: short stacking energy: -523.515 Base-Backbone interact. energy: -4.414 local terms energy: -590.646030 where: bonds (distance) C4'-P energy: -109.135 bonds (distance) P-C4' energy: -105.627 flat angles C4'-P-C4' energy: -130.998 flat angles P-C4'-P energy: -80.991 tors. eta vs tors. theta energy: -163.894 Dist. restrs. and SS energy: 5.325 (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: 16 Temperature: 1.100000 Total energy: -1754.721316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.721316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.710395 (E_RNA) where: Base-Base interactions energy: -1219.030 where: short stacking energy: -498.923 Base-Backbone interact. energy: -0.360 local terms energy: -544.319773 where: bonds (distance) C4'-P energy: -98.742 bonds (distance) P-C4' energy: -99.689 flat angles C4'-P-C4' energy: -126.792 flat angles P-C4'-P energy: -73.038 tors. eta vs tors. theta energy: -146.059 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1678.282596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.282596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.250665 (E_RNA) where: Base-Base interactions energy: -1153.915 where: short stacking energy: -448.167 Base-Backbone interact. energy: -3.828 local terms energy: -537.507567 where: bonds (distance) C4'-P energy: -102.018 bonds (distance) P-C4' energy: -94.315 flat angles C4'-P-C4' energy: -117.705 flat angles P-C4'-P energy: -74.988 tors. eta vs tors. theta energy: -148.482 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: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1672.195265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.195265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.949736 (E_RNA) where: Base-Base interactions energy: -1141.377 where: short stacking energy: -466.312 Base-Backbone interact. energy: 0.914 local terms energy: -544.486911 where: bonds (distance) C4'-P energy: -96.874 bonds (distance) P-C4' energy: -113.517 flat angles C4'-P-C4' energy: -123.248 flat angles P-C4'-P energy: -83.212 tors. eta vs tors. theta energy: -127.635 Dist. restrs. and SS energy: 12.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1517.590092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.590092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.312313 (E_RNA) where: Base-Base interactions energy: -1031.495 where: short stacking energy: -435.628 Base-Backbone interact. energy: -1.734 local terms energy: -502.083234 where: bonds (distance) C4'-P energy: -97.390 bonds (distance) P-C4' energy: -118.273 flat angles C4'-P-C4' energy: -99.259 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -125.395 Dist. restrs. and SS energy: 17.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1457.278071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.278071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.898918 (E_RNA) where: Base-Base interactions energy: -978.564 where: short stacking energy: -409.991 Base-Backbone interact. energy: 3.328 local terms energy: -495.662539 where: bonds (distance) C4'-P energy: -95.735 bonds (distance) P-C4' energy: -95.664 flat angles C4'-P-C4' energy: -115.240 flat angles P-C4'-P energy: -77.430 tors. eta vs tors. theta energy: -111.593 Dist. restrs. and SS energy: 13.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1340.917540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.917540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.722139 (E_RNA) where: Base-Base interactions energy: -940.668 where: short stacking energy: -353.918 Base-Backbone interact. energy: -1.695 local terms energy: -412.359183 where: bonds (distance) C4'-P energy: -100.721 bonds (distance) P-C4' energy: -75.947 flat angles C4'-P-C4' energy: -96.946 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: 13.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2100.376314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.376314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.915814 (E_RNA) where: Base-Base interactions energy: -1446.744 where: short stacking energy: -607.225 Base-Backbone interact. energy: -3.187 local terms energy: -655.985190 where: bonds (distance) C4'-P energy: -127.039 bonds (distance) P-C4' energy: -122.842 flat angles C4'-P-C4' energy: -147.896 flat angles P-C4'-P energy: -72.497 tors. eta vs tors. theta energy: -185.711 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2007.820707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.820707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.593799 (E_RNA) where: Base-Base interactions energy: -1390.391 where: short stacking energy: -573.580 Base-Backbone interact. energy: 0.904 local terms energy: -623.106931 where: bonds (distance) C4'-P energy: -118.921 bonds (distance) P-C4' energy: -119.029 flat angles C4'-P-C4' energy: -131.183 flat angles P-C4'-P energy: -87.063 tors. eta vs tors. theta energy: -166.912 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1894.258933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.258933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.518304 (E_RNA) where: Base-Base interactions energy: -1294.717 where: short stacking energy: -521.836 Base-Backbone interact. energy: 2.045 local terms energy: -616.846580 where: bonds (distance) C4'-P energy: -111.983 bonds (distance) P-C4' energy: -121.649 flat angles C4'-P-C4' energy: -124.938 flat angles P-C4'-P energy: -91.537 tors. eta vs tors. theta energy: -166.739 Dist. restrs. and SS energy: 15.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1861.683306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.683306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.044270 (E_RNA) where: Base-Base interactions energy: -1279.958 where: short stacking energy: -533.993 Base-Backbone interact. energy: -2.235 local terms energy: -584.851221 where: bonds (distance) C4'-P energy: -103.490 bonds (distance) P-C4' energy: -111.048 flat angles C4'-P-C4' energy: -125.789 flat angles P-C4'-P energy: -77.689 tors. eta vs tors. theta energy: -166.835 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1791.668113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.668113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.637596 (E_RNA) where: Base-Base interactions energy: -1219.772 where: short stacking energy: -500.910 Base-Backbone interact. energy: 1.428 local terms energy: -577.293425 where: bonds (distance) C4'-P energy: -100.313 bonds (distance) P-C4' energy: -117.376 flat angles C4'-P-C4' energy: -127.369 flat angles P-C4'-P energy: -80.108 tors. eta vs tors. theta energy: -152.127 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1663.749786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.749786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.038227 (E_RNA) where: Base-Base interactions energy: -1096.303 where: short stacking energy: -472.005 Base-Backbone interact. energy: -0.925 local terms energy: -580.810160 where: bonds (distance) C4'-P energy: -115.212 bonds (distance) P-C4' energy: -128.616 flat angles C4'-P-C4' energy: -121.831 flat angles P-C4'-P energy: -77.113 tors. eta vs tors. theta energy: -138.038 Dist. restrs. and SS energy: 14.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1626.782113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.782113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.571319 (E_RNA) where: Base-Base interactions energy: -1085.549 where: short stacking energy: -441.411 Base-Backbone interact. energy: -2.764 local terms energy: -559.258785 where: bonds (distance) C4'-P energy: -114.281 bonds (distance) P-C4' energy: -109.988 flat angles C4'-P-C4' energy: -108.453 flat angles P-C4'-P energy: -87.271 tors. eta vs tors. theta energy: -139.267 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1518.239645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.239645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.720555 (E_RNA) where: Base-Base interactions energy: -1021.227 where: short stacking energy: -420.695 Base-Backbone interact. energy: -2.152 local terms energy: -501.342007 where: bonds (distance) C4'-P energy: -98.517 bonds (distance) P-C4' energy: -100.980 flat angles C4'-P-C4' energy: -113.857 flat angles P-C4'-P energy: -68.898 tors. eta vs tors. theta energy: -119.089 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1358.043279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.043279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.083189 (E_RNA) where: Base-Base interactions energy: -932.650 where: short stacking energy: -391.630 Base-Backbone interact. energy: -2.379 local terms energy: -446.053364 where: bonds (distance) C4'-P energy: -87.781 bonds (distance) P-C4' energy: -110.676 flat angles C4'-P-C4' energy: -114.990 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -86.571 Dist. restrs. and SS energy: 23.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1331.395541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.395541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.240480 (E_RNA) where: Base-Base interactions energy: -901.796 where: short stacking energy: -362.609 Base-Backbone interact. energy: 0.441 local terms energy: -447.885396 where: bonds (distance) C4'-P energy: -91.088 bonds (distance) P-C4' energy: -100.075 flat angles C4'-P-C4' energy: -105.079 flat angles P-C4'-P energy: -61.744 tors. eta vs tors. theta energy: -89.899 Dist. restrs. and SS energy: 17.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2095.885118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.885118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.029583 (E_RNA) where: Base-Base interactions energy: -1412.972 where: short stacking energy: -569.626 Base-Backbone interact. energy: -4.232 local terms energy: -684.824907 where: bonds (distance) C4'-P energy: -133.122 bonds (distance) P-C4' energy: -129.386 flat angles C4'-P-C4' energy: -135.544 flat angles P-C4'-P energy: -104.293 tors. eta vs tors. theta energy: -182.481 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2021.346184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.346184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.828704 (E_RNA) where: Base-Base interactions energy: -1378.812 where: short stacking energy: -591.699 Base-Backbone interact. energy: -0.623 local terms energy: -646.394057 where: bonds (distance) C4'-P energy: -121.629 bonds (distance) P-C4' energy: -120.125 flat angles C4'-P-C4' energy: -136.447 flat angles P-C4'-P energy: -89.985 tors. eta vs tors. theta energy: -178.208 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1913.649512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.649512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.036536 (E_RNA) where: Base-Base interactions energy: -1311.560 where: short stacking energy: -528.671 Base-Backbone interact. energy: -1.294 local terms energy: -613.182728 where: bonds (distance) C4'-P energy: -121.573 bonds (distance) P-C4' energy: -111.803 flat angles C4'-P-C4' energy: -125.741 flat angles P-C4'-P energy: -85.359 tors. eta vs tors. theta energy: -168.707 Dist. restrs. and SS energy: 12.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1896.417444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.417444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.658945 (E_RNA) where: Base-Base interactions energy: -1322.133 where: short stacking energy: -529.031 Base-Backbone interact. energy: 0.674 local terms energy: -580.200250 where: bonds (distance) C4'-P energy: -105.082 bonds (distance) P-C4' energy: -106.751 flat angles C4'-P-C4' energy: -127.495 flat angles P-C4'-P energy: -68.480 tors. eta vs tors. theta energy: -172.393 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1855.739941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.739941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.878408 (E_RNA) where: Base-Base interactions energy: -1269.877 where: short stacking energy: -535.231 Base-Backbone interact. energy: 3.098 local terms energy: -594.099772 where: bonds (distance) C4'-P energy: -100.148 bonds (distance) P-C4' energy: -109.824 flat angles C4'-P-C4' energy: -127.049 flat angles P-C4'-P energy: -91.693 tors. eta vs tors. theta energy: -165.386 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1700.081545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.081545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.183938 (E_RNA) where: Base-Base interactions energy: -1146.335 where: short stacking energy: -446.305 Base-Backbone interact. energy: -1.610 local terms energy: -568.238793 where: bonds (distance) C4'-P energy: -113.190 bonds (distance) P-C4' energy: -113.899 flat angles C4'-P-C4' energy: -118.401 flat angles P-C4'-P energy: -80.736 tors. eta vs tors. theta energy: -142.012 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1650.962376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.962376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.186001 (E_RNA) where: Base-Base interactions energy: -1148.022 where: short stacking energy: -485.192 Base-Backbone interact. energy: 1.194 local terms energy: -514.357726 where: bonds (distance) C4'-P energy: -80.552 bonds (distance) P-C4' energy: -99.955 flat angles C4'-P-C4' energy: -121.862 flat angles P-C4'-P energy: -81.797 tors. eta vs tors. theta energy: -130.191 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1546.718922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.718922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.414806 (E_RNA) where: Base-Base interactions energy: -1043.411 where: short stacking energy: -422.862 Base-Backbone interact. energy: -0.711 local terms energy: -513.292149 where: bonds (distance) C4'-P energy: -107.505 bonds (distance) P-C4' energy: -107.631 flat angles C4'-P-C4' energy: -110.099 flat angles P-C4'-P energy: -73.095 tors. eta vs tors. theta energy: -114.961 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1340.776360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.776360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.131311 (E_RNA) where: Base-Base interactions energy: -914.124 where: short stacking energy: -369.300 Base-Backbone interact. energy: 1.011 local terms energy: -453.017785 where: bonds (distance) C4'-P energy: -74.063 bonds (distance) P-C4' energy: -106.234 flat angles C4'-P-C4' energy: -103.791 flat angles P-C4'-P energy: -72.642 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: 25.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1378.944562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.944562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.102262 (E_RNA) where: Base-Base interactions energy: -929.536 where: short stacking energy: -395.271 Base-Backbone interact. energy: -2.341 local terms energy: -470.226069 where: bonds (distance) C4'-P energy: -89.011 bonds (distance) P-C4' energy: -105.657 flat angles C4'-P-C4' energy: -111.058 flat angles P-C4'-P energy: -56.257 tors. eta vs tors. theta energy: -108.242 Dist. restrs. and SS energy: 23.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2121.100125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.100125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.084414 (E_RNA) where: Base-Base interactions energy: -1467.295 where: short stacking energy: -619.694 Base-Backbone interact. energy: -2.394 local terms energy: -660.395689 where: bonds (distance) C4'-P energy: -114.389 bonds (distance) P-C4' energy: -120.393 flat angles C4'-P-C4' energy: -138.404 flat angles P-C4'-P energy: -99.391 tors. eta vs tors. theta energy: -187.819 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2029.339232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.339232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.799161 (E_RNA) where: Base-Base interactions energy: -1413.911 where: short stacking energy: -581.234 Base-Backbone interact. energy: 0.718 local terms energy: -619.605673 where: bonds (distance) C4'-P energy: -116.943 bonds (distance) P-C4' energy: -119.912 flat angles C4'-P-C4' energy: -129.682 flat angles P-C4'-P energy: -79.490 tors. eta vs tors. theta energy: -173.579 Dist. restrs. and SS energy: 3.460 (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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1961.459716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.459716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.509131 (E_RNA) where: Base-Base interactions energy: -1368.758 where: short stacking energy: -557.978 Base-Backbone interact. energy: 4.808 local terms energy: -613.559739 where: bonds (distance) C4'-P energy: -119.854 bonds (distance) P-C4' energy: -110.668 flat angles C4'-P-C4' energy: -133.577 flat angles P-C4'-P energy: -77.016 tors. eta vs tors. theta energy: -172.445 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1862.277676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.277676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.873286 (E_RNA) where: Base-Base interactions energy: -1279.135 where: short stacking energy: -547.783 Base-Backbone interact. energy: -1.372 local terms energy: -590.366012 where: bonds (distance) C4'-P energy: -104.600 bonds (distance) P-C4' energy: -99.000 flat angles C4'-P-C4' energy: -133.356 flat angles P-C4'-P energy: -90.828 tors. eta vs tors. theta energy: -162.582 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1796.440539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.440539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.750442 (E_RNA) where: Base-Base interactions energy: -1229.288 where: short stacking energy: -483.557 Base-Backbone interact. energy: -2.804 local terms energy: -568.658097 where: bonds (distance) C4'-P energy: -93.681 bonds (distance) P-C4' energy: -114.129 flat angles C4'-P-C4' energy: -126.307 flat angles P-C4'-P energy: -86.500 tors. eta vs tors. theta energy: -148.041 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1687.167440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.167440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.682045 (E_RNA) where: Base-Base interactions energy: -1160.509 where: short stacking energy: -465.647 Base-Backbone interact. energy: 1.694 local terms energy: -539.867211 where: bonds (distance) C4'-P energy: -98.211 bonds (distance) P-C4' energy: -105.919 flat angles C4'-P-C4' energy: -120.647 flat angles P-C4'-P energy: -79.313 tors. eta vs tors. theta energy: -135.777 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1633.890781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.890781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.409215 (E_RNA) where: Base-Base interactions energy: -1105.468 where: short stacking energy: -465.462 Base-Backbone interact. energy: 1.111 local terms energy: -535.051966 where: bonds (distance) C4'-P energy: -86.622 bonds (distance) P-C4' energy: -101.971 flat angles C4'-P-C4' energy: -120.729 flat angles P-C4'-P energy: -83.847 tors. eta vs tors. theta energy: -141.883 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: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1582.549663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.549663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.050672 (E_RNA) where: Base-Base interactions energy: -1054.505 where: short stacking energy: -449.339 Base-Backbone interact. energy: 7.747 local terms energy: -544.293167 where: bonds (distance) C4'-P energy: -108.748 bonds (distance) P-C4' energy: -109.330 flat angles C4'-P-C4' energy: -120.737 flat angles P-C4'-P energy: -69.202 tors. eta vs tors. theta energy: -136.276 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1377.435024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.435024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.847269 (E_RNA) where: Base-Base interactions energy: -918.915 where: short stacking energy: -382.309 Base-Backbone interact. energy: 4.533 local terms energy: -486.464814 where: bonds (distance) C4'-P energy: -97.397 bonds (distance) P-C4' energy: -100.184 flat angles C4'-P-C4' energy: -109.703 flat angles P-C4'-P energy: -60.173 tors. eta vs tors. theta energy: -119.008 Dist. restrs. and SS energy: 23.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1427.082201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.082201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.571563 (E_RNA) where: Base-Base interactions energy: -962.783 where: short stacking energy: -413.089 Base-Backbone interact. energy: -2.070 local terms energy: -480.718867 where: bonds (distance) C4'-P energy: -104.002 bonds (distance) P-C4' energy: -91.789 flat angles C4'-P-C4' energy: -102.454 flat angles P-C4'-P energy: -61.606 tors. eta vs tors. theta energy: -120.868 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: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2108.934730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.934730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.824923 (E_RNA) where: Base-Base interactions energy: -1468.734 where: short stacking energy: -615.255 Base-Backbone interact. energy: 2.442 local terms energy: -649.532454 where: bonds (distance) C4'-P energy: -117.019 bonds (distance) P-C4' energy: -115.659 flat angles C4'-P-C4' energy: -131.083 flat angles P-C4'-P energy: -93.055 tors. eta vs tors. theta energy: -192.716 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1992.928935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.928935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.588820 (E_RNA) where: Base-Base interactions energy: -1368.866 where: short stacking energy: -569.775 Base-Backbone interact. energy: -3.034 local terms energy: -624.689044 where: bonds (distance) C4'-P energy: -111.463 bonds (distance) P-C4' energy: -109.428 flat angles C4'-P-C4' energy: -133.554 flat angles P-C4'-P energy: -90.109 tors. eta vs tors. theta energy: -180.135 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1933.071469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.071469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.164985 (E_RNA) where: Base-Base interactions energy: -1346.954 where: short stacking energy: -530.429 Base-Backbone interact. energy: -3.424 local terms energy: -596.786862 where: bonds (distance) C4'-P energy: -127.707 bonds (distance) P-C4' energy: -117.834 flat angles C4'-P-C4' energy: -118.587 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -158.140 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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1904.726810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.726810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.035410 (E_RNA) where: Base-Base interactions energy: -1297.278 where: short stacking energy: -546.119 Base-Backbone interact. energy: -1.928 local terms energy: -612.829250 where: bonds (distance) C4'-P energy: -123.195 bonds (distance) P-C4' energy: -110.441 flat angles C4'-P-C4' energy: -121.738 flat angles P-C4'-P energy: -80.903 tors. eta vs tors. theta energy: -176.552 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1814.732945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.732945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.185031 (E_RNA) where: Base-Base interactions energy: -1248.956 where: short stacking energy: -530.461 Base-Backbone interact. energy: 1.036 local terms energy: -570.265201 where: bonds (distance) C4'-P energy: -91.541 bonds (distance) P-C4' energy: -110.570 flat angles C4'-P-C4' energy: -117.308 flat angles P-C4'-P energy: -89.204 tors. eta vs tors. theta energy: -161.642 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1746.160857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.160857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.670000 (E_RNA) where: Base-Base interactions energy: -1182.800 where: short stacking energy: -477.381 Base-Backbone interact. energy: -1.187 local terms energy: -569.683415 where: bonds (distance) C4'-P energy: -94.299 bonds (distance) P-C4' energy: -115.677 flat angles C4'-P-C4' energy: -125.009 flat angles P-C4'-P energy: -75.616 tors. eta vs tors. theta energy: -159.083 Dist. restrs. and SS energy: 7.509 (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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1646.222634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.222634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.894189 (E_RNA) where: Base-Base interactions energy: -1109.653 where: short stacking energy: -468.448 Base-Backbone interact. energy: -0.660 local terms energy: -543.581339 where: bonds (distance) C4'-P energy: -103.151 bonds (distance) P-C4' energy: -120.819 flat angles C4'-P-C4' energy: -117.472 flat angles P-C4'-P energy: -62.954 tors. eta vs tors. theta energy: -139.186 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1539.290165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.403540 (E_RNA) where: Base-Base interactions energy: -1047.362 where: short stacking energy: -444.920 Base-Backbone interact. energy: -2.082 local terms energy: -496.959436 where: bonds (distance) C4'-P energy: -101.646 bonds (distance) P-C4' energy: -88.379 flat angles C4'-P-C4' energy: -106.826 flat angles P-C4'-P energy: -66.834 tors. eta vs tors. theta energy: -133.274 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1479.493393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.493393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.742996 (E_RNA) where: Base-Base interactions energy: -1007.688 where: short stacking energy: -421.332 Base-Backbone interact. energy: -3.159 local terms energy: -480.895781 where: bonds (distance) C4'-P energy: -78.292 bonds (distance) P-C4' energy: -99.432 flat angles C4'-P-C4' energy: -120.483 flat angles P-C4'-P energy: -73.836 tors. eta vs tors. theta energy: -108.853 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1328.316236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.316236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.533129 (E_RNA) where: Base-Base interactions energy: -907.834 where: short stacking energy: -366.336 Base-Backbone interact. energy: 2.942 local terms energy: -441.640966 where: bonds (distance) C4'-P energy: -108.437 bonds (distance) P-C4' energy: -98.832 flat angles C4'-P-C4' energy: -91.447 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -96.219 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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2134.455584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.455584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.303712 (E_RNA) where: Base-Base interactions energy: -1465.707 where: short stacking energy: -604.469 Base-Backbone interact. energy: -2.170 local terms energy: -672.426731 where: bonds (distance) C4'-P energy: -119.789 bonds (distance) P-C4' energy: -131.632 flat angles C4'-P-C4' energy: -146.266 flat angles P-C4'-P energy: -92.960 tors. eta vs tors. theta energy: -181.779 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2021.526162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.526162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.344167 (E_RNA) where: Base-Base interactions energy: -1393.387 where: short stacking energy: -593.197 Base-Backbone interact. energy: 2.766 local terms energy: -636.723778 where: bonds (distance) C4'-P energy: -117.730 bonds (distance) P-C4' energy: -117.400 flat angles C4'-P-C4' energy: -126.232 flat angles P-C4'-P energy: -90.781 tors. eta vs tors. theta energy: -184.581 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1937.668489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.668489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.301667 (E_RNA) where: Base-Base interactions energy: -1320.830 where: short stacking energy: -553.641 Base-Backbone interact. energy: 5.634 local terms energy: -635.105640 where: bonds (distance) C4'-P energy: -123.587 bonds (distance) P-C4' energy: -117.541 flat angles C4'-P-C4' energy: -145.152 flat angles P-C4'-P energy: -79.445 tors. eta vs tors. theta energy: -169.382 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1883.345734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.345734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.082785 (E_RNA) where: Base-Base interactions energy: -1303.514 where: short stacking energy: -553.469 Base-Backbone interact. energy: 0.285 local terms energy: -591.853302 where: bonds (distance) C4'-P energy: -103.654 bonds (distance) P-C4' energy: -119.990 flat angles C4'-P-C4' energy: -121.822 flat angles P-C4'-P energy: -79.972 tors. eta vs tors. theta energy: -166.416 Dist. restrs. and SS energy: 11.737 (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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1824.523476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.523476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.736045 (E_RNA) where: Base-Base interactions energy: -1244.798 where: short stacking energy: -526.626 Base-Backbone interact. energy: -0.121 local terms energy: -586.816607 where: bonds (distance) C4'-P energy: -107.749 bonds (distance) P-C4' energy: -106.516 flat angles C4'-P-C4' energy: -124.904 flat angles P-C4'-P energy: -85.599 tors. eta vs tors. theta energy: -162.047 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1742.605047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.605047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.819497 (E_RNA) where: Base-Base interactions energy: -1183.477 where: short stacking energy: -485.054 Base-Backbone interact. energy: -1.027 local terms energy: -564.315378 where: bonds (distance) C4'-P energy: -119.932 bonds (distance) P-C4' energy: -112.585 flat angles C4'-P-C4' energy: -109.966 flat angles P-C4'-P energy: -72.689 tors. eta vs tors. theta energy: -149.143 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1664.778996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.778996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.653237 (E_RNA) where: Base-Base interactions energy: -1157.209 where: short stacking energy: -439.934 Base-Backbone interact. energy: -1.687 local terms energy: -524.757400 where: bonds (distance) C4'-P energy: -107.505 bonds (distance) P-C4' energy: -105.739 flat angles C4'-P-C4' energy: -108.443 flat angles P-C4'-P energy: -61.465 tors. eta vs tors. theta energy: -141.606 Dist. restrs. and SS energy: 18.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1564.241959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.241959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.970401 (E_RNA) where: Base-Base interactions energy: -1060.563 where: short stacking energy: -458.821 Base-Backbone interact. energy: -0.516 local terms energy: -512.891894 where: bonds (distance) C4'-P energy: -91.581 bonds (distance) P-C4' energy: -113.091 flat angles C4'-P-C4' energy: -102.998 flat angles P-C4'-P energy: -78.394 tors. eta vs tors. theta energy: -126.829 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1477.128109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.128109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.237779 (E_RNA) where: Base-Base interactions energy: -1012.116 where: short stacking energy: -420.567 Base-Backbone interact. energy: -0.303 local terms energy: -479.818588 where: bonds (distance) C4'-P energy: -82.989 bonds (distance) P-C4' energy: -100.320 flat angles C4'-P-C4' energy: -101.511 flat angles P-C4'-P energy: -75.776 tors. eta vs tors. theta energy: -119.223 Dist. restrs. and SS energy: 15.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1347.022726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.022726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.205495 (E_RNA) where: Base-Base interactions energy: -904.074 where: short stacking energy: -362.938 Base-Backbone interact. energy: 1.607 local terms energy: -459.738852 where: bonds (distance) C4'-P energy: -101.412 bonds (distance) P-C4' energy: -98.076 flat angles C4'-P-C4' energy: -97.528 flat angles P-C4'-P energy: -71.532 tors. eta vs tors. theta energy: -91.190 Dist. restrs. and SS energy: 15.183 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2120.599471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.599471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.567727 (E_RNA) where: Base-Base interactions energy: -1464.920 where: short stacking energy: -607.511 Base-Backbone interact. energy: -1.208 local terms energy: -661.438843 where: bonds (distance) C4'-P energy: -125.316 bonds (distance) P-C4' energy: -126.473 flat angles C4'-P-C4' energy: -128.987 flat angles P-C4'-P energy: -83.817 tors. eta vs tors. theta energy: -196.847 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1992.579182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.579182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.168210 (E_RNA) where: Base-Base interactions energy: -1348.727 where: short stacking energy: -587.601 Base-Backbone interact. energy: -2.841 local terms energy: -645.600284 where: bonds (distance) C4'-P energy: -134.814 bonds (distance) P-C4' energy: -122.112 flat angles C4'-P-C4' energy: -131.467 flat angles P-C4'-P energy: -82.723 tors. eta vs tors. theta energy: -174.484 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1932.460429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.460429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.814164 (E_RNA) where: Base-Base interactions energy: -1345.736 where: short stacking energy: -533.016 Base-Backbone interact. energy: -2.707 local terms energy: -597.371586 where: bonds (distance) C4'-P energy: -117.239 bonds (distance) P-C4' energy: -121.472 flat angles C4'-P-C4' energy: -121.722 flat angles P-C4'-P energy: -85.332 tors. eta vs tors. theta energy: -151.607 Dist. restrs. and SS energy: 13.354 (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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1838.720590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.720590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.927733 (E_RNA) where: Base-Base interactions energy: -1247.544 where: short stacking energy: -515.683 Base-Backbone interact. energy: -0.486 local terms energy: -594.897514 where: bonds (distance) C4'-P energy: -108.526 bonds (distance) P-C4' energy: -124.666 flat angles C4'-P-C4' energy: -126.632 flat angles P-C4'-P energy: -75.348 tors. eta vs tors. theta energy: -159.724 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1848.834390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.834390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.906983 (E_RNA) where: Base-Base interactions energy: -1261.146 where: short stacking energy: -537.506 Base-Backbone interact. energy: 0.713 local terms energy: -592.473501 where: bonds (distance) C4'-P energy: -111.363 bonds (distance) P-C4' energy: -99.600 flat angles C4'-P-C4' energy: -132.046 flat angles P-C4'-P energy: -87.208 tors. eta vs tors. theta energy: -162.257 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1705.048935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.048935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.852663 (E_RNA) where: Base-Base interactions energy: -1168.222 where: short stacking energy: -483.921 Base-Backbone interact. energy: -1.760 local terms energy: -541.869999 where: bonds (distance) C4'-P energy: -114.167 bonds (distance) P-C4' energy: -102.439 flat angles C4'-P-C4' energy: -103.008 flat angles P-C4'-P energy: -73.187 tors. eta vs tors. theta energy: -149.069 Dist. restrs. and SS energy: 6.804 (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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1662.493736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.493736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.075695 (E_RNA) where: Base-Base interactions energy: -1132.412 where: short stacking energy: -472.485 Base-Backbone interact. energy: -2.149 local terms energy: -531.514988 where: bonds (distance) C4'-P energy: -113.828 bonds (distance) P-C4' energy: -84.339 flat angles C4'-P-C4' energy: -116.670 flat angles P-C4'-P energy: -81.615 tors. eta vs tors. theta energy: -135.064 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1562.080696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.080696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.985255 (E_RNA) where: Base-Base interactions energy: -1060.324 where: short stacking energy: -445.613 Base-Backbone interact. energy: -0.681 local terms energy: -512.980407 where: bonds (distance) C4'-P energy: -102.407 bonds (distance) P-C4' energy: -107.958 flat angles C4'-P-C4' energy: -109.769 flat angles P-C4'-P energy: -67.332 tors. eta vs tors. theta energy: -125.515 Dist. restrs. and SS energy: 11.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1483.612832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.612832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.780944 (E_RNA) where: Base-Base interactions energy: -1040.115 where: short stacking energy: -417.342 Base-Backbone interact. energy: -2.616 local terms energy: -449.049968 where: bonds (distance) C4'-P energy: -85.838 bonds (distance) P-C4' energy: -98.959 flat angles C4'-P-C4' energy: -95.856 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -120.661 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: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1326.164205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.164205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.372835 (E_RNA) where: Base-Base interactions energy: -896.148 where: short stacking energy: -371.584 Base-Backbone interact. energy: -2.550 local terms energy: -445.674039 where: bonds (distance) C4'-P energy: -92.105 bonds (distance) P-C4' energy: -92.545 flat angles C4'-P-C4' energy: -94.769 flat angles P-C4'-P energy: -72.796 tors. eta vs tors. theta energy: -93.459 Dist. restrs. and SS energy: 18.209 (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: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2105.631683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.631683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.614380 (E_RNA) where: Base-Base interactions energy: -1447.483 where: short stacking energy: -609.110 Base-Backbone interact. energy: -2.290 local terms energy: -661.841504 where: bonds (distance) C4'-P energy: -111.996 bonds (distance) P-C4' energy: -132.023 flat angles C4'-P-C4' energy: -138.001 flat angles P-C4'-P energy: -95.809 tors. eta vs tors. theta energy: -184.012 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1986.990550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.990550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.229182 (E_RNA) where: Base-Base interactions energy: -1359.548 where: short stacking energy: -570.879 Base-Backbone interact. energy: 2.793 local terms energy: -637.473984 where: bonds (distance) C4'-P energy: -118.626 bonds (distance) P-C4' energy: -123.949 flat angles C4'-P-C4' energy: -132.229 flat angles P-C4'-P energy: -78.192 tors. eta vs tors. theta energy: -184.479 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1963.688099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.688099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.749253 (E_RNA) where: Base-Base interactions energy: -1383.855 where: short stacking energy: -549.052 Base-Backbone interact. energy: 4.811 local terms energy: -598.704556 where: bonds (distance) C4'-P energy: -109.325 bonds (distance) P-C4' energy: -120.864 flat angles C4'-P-C4' energy: -130.945 flat angles P-C4'-P energy: -85.269 tors. eta vs tors. theta energy: -152.303 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1897.210828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.210828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.536516 (E_RNA) where: Base-Base interactions energy: -1282.623 where: short stacking energy: -545.632 Base-Backbone interact. energy: -1.886 local terms energy: -618.027184 where: bonds (distance) C4'-P energy: -109.985 bonds (distance) P-C4' energy: -118.342 flat angles C4'-P-C4' energy: -133.378 flat angles P-C4'-P energy: -87.099 tors. eta vs tors. theta energy: -169.222 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1811.231848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.231848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.142907 (E_RNA) where: Base-Base interactions energy: -1251.215 where: short stacking energy: -512.194 Base-Backbone interact. energy: -0.851 local terms energy: -567.076526 where: bonds (distance) C4'-P energy: -99.323 bonds (distance) P-C4' energy: -120.060 flat angles C4'-P-C4' energy: -118.563 flat angles P-C4'-P energy: -75.663 tors. eta vs tors. theta energy: -153.466 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1710.114356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.114356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.686412 (E_RNA) where: Base-Base interactions energy: -1163.375 where: short stacking energy: -492.020 Base-Backbone interact. energy: 5.020 local terms energy: -558.330990 where: bonds (distance) C4'-P energy: -114.840 bonds (distance) P-C4' energy: -99.765 flat angles C4'-P-C4' energy: -116.044 flat angles P-C4'-P energy: -82.739 tors. eta vs tors. theta energy: -144.944 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1633.984846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.984846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.562412 (E_RNA) where: Base-Base interactions energy: -1110.164 where: short stacking energy: -483.628 Base-Backbone interact. energy: -2.705 local terms energy: -530.693915 where: bonds (distance) C4'-P energy: -91.688 bonds (distance) P-C4' energy: -103.679 flat angles C4'-P-C4' energy: -112.177 flat angles P-C4'-P energy: -67.219 tors. eta vs tors. theta energy: -155.930 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1550.853481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.853481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.681127 (E_RNA) where: Base-Base interactions energy: -1073.766 where: short stacking energy: -453.705 Base-Backbone interact. energy: 0.525 local terms energy: -487.439699 where: bonds (distance) C4'-P energy: -86.197 bonds (distance) P-C4' energy: -85.900 flat angles C4'-P-C4' energy: -114.798 flat angles P-C4'-P energy: -74.715 tors. eta vs tors. theta energy: -125.830 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1464.170423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.170423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.400284 (E_RNA) where: Base-Base interactions energy: -988.348 where: short stacking energy: -433.465 Base-Backbone interact. energy: -2.476 local terms energy: -484.575890 where: bonds (distance) C4'-P energy: -98.015 bonds (distance) P-C4' energy: -98.053 flat angles C4'-P-C4' energy: -85.751 flat angles P-C4'-P energy: -84.554 tors. eta vs tors. theta energy: -118.203 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1350.689178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.689178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.598117 (E_RNA) where: Base-Base interactions energy: -920.409 where: short stacking energy: -379.702 Base-Backbone interact. energy: -0.239 local terms energy: -449.949825 where: bonds (distance) C4'-P energy: -97.614 bonds (distance) P-C4' energy: -104.758 flat angles C4'-P-C4' energy: -104.666 flat angles P-C4'-P energy: -50.542 tors. eta vs tors. theta energy: -92.370 Dist. restrs. and SS energy: 19.909 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2112.915212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.915212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.470606 (E_RNA) where: Base-Base interactions energy: -1446.018 where: short stacking energy: -609.440 Base-Backbone interact. energy: -0.968 local terms energy: -672.484458 where: bonds (distance) C4'-P energy: -110.346 bonds (distance) P-C4' energy: -124.114 flat angles C4'-P-C4' energy: -143.635 flat angles P-C4'-P energy: -104.306 tors. eta vs tors. theta energy: -190.083 Dist. restrs. and SS energy: 6.555 (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: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2003.964968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.964968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.615516 (E_RNA) where: Base-Base interactions energy: -1387.116 where: short stacking energy: -565.293 Base-Backbone interact. energy: 0.285 local terms energy: -621.784598 where: bonds (distance) C4'-P energy: -94.975 bonds (distance) P-C4' energy: -119.550 flat angles C4'-P-C4' energy: -134.033 flat angles P-C4'-P energy: -98.666 tors. eta vs tors. theta energy: -174.561 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1970.845940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.845940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.398759 (E_RNA) where: Base-Base interactions energy: -1365.222 where: short stacking energy: -539.018 Base-Backbone interact. energy: -2.479 local terms energy: -613.697649 where: bonds (distance) C4'-P energy: -118.342 bonds (distance) P-C4' energy: -130.237 flat angles C4'-P-C4' energy: -123.495 flat angles P-C4'-P energy: -83.161 tors. eta vs tors. theta energy: -158.462 Dist. restrs. and SS energy: 10.553 (S_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: 24 Temperature: 1.050000 Total energy: -1902.730039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.730039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.287675 (E_RNA) where: Base-Base interactions energy: -1289.383 where: short stacking energy: -533.844 Base-Backbone interact. energy: -0.942 local terms energy: -615.962955 where: bonds (distance) C4'-P energy: -114.855 bonds (distance) P-C4' energy: -125.708 flat angles C4'-P-C4' energy: -113.227 flat angles P-C4'-P energy: -91.010 tors. eta vs tors. theta energy: -171.163 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1799.325317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.325317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.495756 (E_RNA) where: Base-Base interactions energy: -1229.895 where: short stacking energy: -516.912 Base-Backbone interact. energy: 0.958 local terms energy: -580.559037 where: bonds (distance) C4'-P energy: -128.406 bonds (distance) P-C4' energy: -110.871 flat angles C4'-P-C4' energy: -106.463 flat angles P-C4'-P energy: -83.958 tors. eta vs tors. theta energy: -150.862 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1822.612703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.612703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.490043 (E_RNA) where: Base-Base interactions energy: -1266.189 where: short stacking energy: -541.632 Base-Backbone interact. energy: 0.212 local terms energy: -560.512860 where: bonds (distance) C4'-P energy: -111.970 bonds (distance) P-C4' energy: -89.335 flat angles C4'-P-C4' energy: -123.394 flat angles P-C4'-P energy: -68.622 tors. eta vs tors. theta energy: -167.192 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1684.768423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.768423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.649035 (E_RNA) where: Base-Base interactions energy: -1175.966 where: short stacking energy: -480.374 Base-Backbone interact. energy: 4.613 local terms energy: -519.295772 where: bonds (distance) C4'-P energy: -88.702 bonds (distance) P-C4' energy: -99.661 flat angles C4'-P-C4' energy: -114.084 flat angles P-C4'-P energy: -77.615 tors. eta vs tors. theta energy: -139.234 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1612.358214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.358214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.179967 (E_RNA) where: Base-Base interactions energy: -1120.572 where: short stacking energy: -456.119 Base-Backbone interact. energy: -2.430 local terms energy: -501.178799 where: bonds (distance) C4'-P energy: -80.558 bonds (distance) P-C4' energy: -93.060 flat angles C4'-P-C4' energy: -116.687 flat angles P-C4'-P energy: -74.515 tors. eta vs tors. theta energy: -136.358 Dist. restrs. and SS energy: 11.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1444.304665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.304665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.456383 (E_RNA) where: Base-Base interactions energy: -983.269 where: short stacking energy: -380.278 Base-Backbone interact. energy: 3.484 local terms energy: -476.671324 where: bonds (distance) C4'-P energy: -104.668 bonds (distance) P-C4' energy: -98.787 flat angles C4'-P-C4' energy: -116.774 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -100.799 Dist. restrs. and SS energy: 12.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1276.845597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.845597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.218327 (E_RNA) where: Base-Base interactions energy: -863.975 where: short stacking energy: -384.423 Base-Backbone interact. energy: -1.848 local terms energy: -435.394872 where: bonds (distance) C4'-P energy: -87.924 bonds (distance) P-C4' energy: -87.744 flat angles C4'-P-C4' energy: -104.849 flat angles P-C4'-P energy: -66.094 tors. eta vs tors. theta energy: -88.783 Dist. restrs. and SS energy: 24.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2121.614157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.614157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.276941 (E_RNA) where: Base-Base interactions energy: -1432.878 where: short stacking energy: -611.140 Base-Backbone interact. energy: 0.008 local terms energy: -692.407362 where: bonds (distance) C4'-P energy: -119.586 bonds (distance) P-C4' energy: -133.670 flat angles C4'-P-C4' energy: -146.754 flat angles P-C4'-P energy: -100.525 tors. eta vs tors. theta energy: -191.872 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1997.355517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.355517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.570910 (E_RNA) where: Base-Base interactions energy: -1377.702 where: short stacking energy: -579.041 Base-Backbone interact. energy: -3.701 local terms energy: -622.167484 where: bonds (distance) C4'-P energy: -114.860 bonds (distance) P-C4' energy: -125.944 flat angles C4'-P-C4' energy: -131.635 flat angles P-C4'-P energy: -73.012 tors. eta vs tors. theta energy: -176.715 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1949.530238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.530238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.267503 (E_RNA) where: Base-Base interactions energy: -1342.970 where: short stacking energy: -523.045 Base-Backbone interact. energy: 4.401 local terms energy: -616.698038 where: bonds (distance) C4'-P energy: -111.646 bonds (distance) P-C4' energy: -119.262 flat angles C4'-P-C4' energy: -126.563 flat angles P-C4'-P energy: -95.026 tors. eta vs tors. theta energy: -164.202 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1877.378325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.378325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.006003 (E_RNA) where: Base-Base interactions energy: -1287.328 where: short stacking energy: -560.426 Base-Backbone interact. energy: -0.438 local terms energy: -594.240340 where: bonds (distance) C4'-P energy: -102.592 bonds (distance) P-C4' energy: -109.015 flat angles C4'-P-C4' energy: -130.054 flat angles P-C4'-P energy: -85.070 tors. eta vs tors. theta energy: -167.511 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1783.440262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.440262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.661279 (E_RNA) where: Base-Base interactions energy: -1191.578 where: short stacking energy: -510.019 Base-Backbone interact. energy: -1.654 local terms energy: -595.428947 where: bonds (distance) C4'-P energy: -108.219 bonds (distance) P-C4' energy: -121.353 flat angles C4'-P-C4' energy: -128.040 flat angles P-C4'-P energy: -75.921 tors. eta vs tors. theta energy: -161.897 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1770.734083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.734083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.629650 (E_RNA) where: Base-Base interactions energy: -1235.950 where: short stacking energy: -513.590 Base-Backbone interact. energy: -3.516 local terms energy: -534.163714 where: bonds (distance) C4'-P energy: -89.769 bonds (distance) P-C4' energy: -102.692 flat angles C4'-P-C4' energy: -111.789 flat angles P-C4'-P energy: -81.835 tors. eta vs tors. theta energy: -148.078 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1682.231545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.231545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.126071 (E_RNA) where: Base-Base interactions energy: -1132.123 where: short stacking energy: -468.358 Base-Backbone interact. energy: 4.083 local terms energy: -562.086016 where: bonds (distance) C4'-P energy: -102.091 bonds (distance) P-C4' energy: -105.272 flat angles C4'-P-C4' energy: -121.375 flat angles P-C4'-P energy: -91.827 tors. eta vs tors. theta energy: -141.521 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1531.633432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.633432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.860741 (E_RNA) where: Base-Base interactions energy: -1056.005 where: short stacking energy: -458.483 Base-Backbone interact. energy: -1.216 local terms energy: -499.638917 where: bonds (distance) C4'-P energy: -93.725 bonds (distance) P-C4' energy: -92.854 flat angles C4'-P-C4' energy: -116.933 flat angles P-C4'-P energy: -66.961 tors. eta vs tors. theta energy: -129.166 Dist. restrs. and SS energy: 25.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1413.864516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.864516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.292931 (E_RNA) where: Base-Base interactions energy: -940.900 where: short stacking energy: -394.000 Base-Backbone interact. energy: 3.546 local terms energy: -487.938374 where: bonds (distance) C4'-P energy: -91.175 bonds (distance) P-C4' energy: -111.535 flat angles C4'-P-C4' energy: -115.322 flat angles P-C4'-P energy: -59.604 tors. eta vs tors. theta energy: -110.303 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1273.024707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.544280 (E_RNA) where: Base-Base interactions energy: -851.828 where: short stacking energy: -359.694 Base-Backbone interact. energy: -2.139 local terms energy: -441.577648 where: bonds (distance) C4'-P energy: -78.056 bonds (distance) P-C4' energy: -103.977 flat angles C4'-P-C4' energy: -103.464 flat angles P-C4'-P energy: -65.016 tors. eta vs tors. theta energy: -91.065 Dist. restrs. and SS energy: 22.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2101.573385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.573385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.268929 (E_RNA) where: Base-Base interactions energy: -1434.718 where: short stacking energy: -603.247 Base-Backbone interact. energy: -2.934 local terms energy: -670.616929 where: bonds (distance) C4'-P energy: -117.315 bonds (distance) P-C4' energy: -137.977 flat angles C4'-P-C4' energy: -138.376 flat angles P-C4'-P energy: -85.872 tors. eta vs tors. theta energy: -191.076 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2019.205625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.205625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.704052 (E_RNA) where: Base-Base interactions energy: -1397.068 where: short stacking energy: -595.696 Base-Backbone interact. energy: 0.295 local terms energy: -628.931489 where: bonds (distance) C4'-P energy: -108.480 bonds (distance) P-C4' energy: -120.539 flat angles C4'-P-C4' energy: -134.148 flat angles P-C4'-P energy: -82.805 tors. eta vs tors. theta energy: -182.959 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1929.593266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.593266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.530717 (E_RNA) where: Base-Base interactions energy: -1308.049 where: short stacking energy: -553.034 Base-Backbone interact. energy: -2.202 local terms energy: -624.279223 where: bonds (distance) C4'-P energy: -117.507 bonds (distance) P-C4' energy: -110.320 flat angles C4'-P-C4' energy: -140.259 flat angles P-C4'-P energy: -82.194 tors. eta vs tors. theta energy: -174.000 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1885.779510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.779510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.836364 (E_RNA) where: Base-Base interactions energy: -1319.267 where: short stacking energy: -539.813 Base-Backbone interact. energy: -4.093 local terms energy: -567.476718 where: bonds (distance) C4'-P energy: -94.201 bonds (distance) P-C4' energy: -115.997 flat angles C4'-P-C4' energy: -116.415 flat angles P-C4'-P energy: -78.169 tors. eta vs tors. theta energy: -162.695 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1829.086298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.086298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.591231 (E_RNA) where: Base-Base interactions energy: -1256.514 where: short stacking energy: -520.853 Base-Backbone interact. energy: -3.054 local terms energy: -575.023136 where: bonds (distance) C4'-P energy: -107.264 bonds (distance) P-C4' energy: -102.237 flat angles C4'-P-C4' energy: -122.190 flat angles P-C4'-P energy: -80.924 tors. eta vs tors. theta energy: -162.408 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1815.445202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.445202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.321931 (E_RNA) where: Base-Base interactions energy: -1245.185 where: short stacking energy: -538.875 Base-Backbone interact. energy: -0.812 local terms energy: -572.325523 where: bonds (distance) C4'-P energy: -112.742 bonds (distance) P-C4' energy: -115.799 flat angles C4'-P-C4' energy: -114.335 flat angles P-C4'-P energy: -73.886 tors. eta vs tors. theta energy: -155.564 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1661.298762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.298762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.918740 (E_RNA) where: Base-Base interactions energy: -1128.349 where: short stacking energy: -477.351 Base-Backbone interact. energy: -1.845 local terms energy: -537.725138 where: bonds (distance) C4'-P energy: -112.729 bonds (distance) P-C4' energy: -111.096 flat angles C4'-P-C4' energy: -107.270 flat angles P-C4'-P energy: -63.752 tors. eta vs tors. theta energy: -142.877 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1526.626273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.626273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.236766 (E_RNA) where: Base-Base interactions energy: -1048.494 where: short stacking energy: -460.323 Base-Backbone interact. energy: -0.056 local terms energy: -494.687060 where: bonds (distance) C4'-P energy: -91.039 bonds (distance) P-C4' energy: -101.096 flat angles C4'-P-C4' energy: -103.050 flat angles P-C4'-P energy: -65.116 tors. eta vs tors. theta energy: -134.386 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: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1479.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.427555 (E_RNA) where: Base-Base interactions energy: -1024.973 where: short stacking energy: -425.728 Base-Backbone interact. energy: -1.725 local terms energy: -464.728968 where: bonds (distance) C4'-P energy: -87.810 bonds (distance) P-C4' energy: -89.179 flat angles C4'-P-C4' energy: -93.680 flat angles P-C4'-P energy: -73.213 tors. eta vs tors. theta energy: -120.847 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: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1349.787896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.787896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.167643 (E_RNA) where: Base-Base interactions energy: -927.951 where: short stacking energy: -391.600 Base-Backbone interact. energy: 0.298 local terms energy: -453.515468 where: bonds (distance) C4'-P energy: -91.138 bonds (distance) P-C4' energy: -102.499 flat angles C4'-P-C4' energy: -99.063 flat angles P-C4'-P energy: -63.554 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: 31.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2107.399195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.399195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.278643 (E_RNA) where: Base-Base interactions energy: -1446.198 where: short stacking energy: -619.014 Base-Backbone interact. energy: -1.119 local terms energy: -666.961445 where: bonds (distance) C4'-P energy: -120.260 bonds (distance) P-C4' energy: -118.208 flat angles C4'-P-C4' energy: -141.795 flat angles P-C4'-P energy: -94.809 tors. eta vs tors. theta energy: -191.889 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2026.070502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.070502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.195932 (E_RNA) where: Base-Base interactions energy: -1381.359 where: short stacking energy: -585.258 Base-Backbone interact. energy: -2.624 local terms energy: -650.212741 where: bonds (distance) C4'-P energy: -125.321 bonds (distance) P-C4' energy: -119.716 flat angles C4'-P-C4' energy: -130.560 flat angles P-C4'-P energy: -91.561 tors. eta vs tors. theta energy: -183.055 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1961.036350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.036350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.127610 (E_RNA) where: Base-Base interactions energy: -1359.089 where: short stacking energy: -555.538 Base-Backbone interact. energy: -1.920 local terms energy: -608.118418 where: bonds (distance) C4'-P energy: -105.554 bonds (distance) P-C4' energy: -124.631 flat angles C4'-P-C4' energy: -125.664 flat angles P-C4'-P energy: -85.671 tors. eta vs tors. theta energy: -166.598 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1902.009999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.009999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.619825 (E_RNA) where: Base-Base interactions energy: -1312.939 where: short stacking energy: -541.732 Base-Backbone interact. energy: -3.170 local terms energy: -590.511418 where: bonds (distance) C4'-P energy: -103.274 bonds (distance) P-C4' energy: -114.536 flat angles C4'-P-C4' energy: -115.327 flat angles P-C4'-P energy: -86.905 tors. eta vs tors. theta energy: -170.470 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1805.920306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.920306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.973540 (E_RNA) where: Base-Base interactions energy: -1261.685 where: short stacking energy: -518.168 Base-Backbone interact. energy: 1.035 local terms energy: -550.324249 where: bonds (distance) C4'-P energy: -114.699 bonds (distance) P-C4' energy: -106.812 flat angles C4'-P-C4' energy: -122.414 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -146.598 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1750.019178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.019178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.043124 (E_RNA) where: Base-Base interactions energy: -1185.519 where: short stacking energy: -497.333 Base-Backbone interact. energy: -2.728 local terms energy: -565.796070 where: bonds (distance) C4'-P energy: -102.465 bonds (distance) P-C4' energy: -107.867 flat angles C4'-P-C4' energy: -116.511 flat angles P-C4'-P energy: -81.438 tors. eta vs tors. theta energy: -157.516 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1692.228704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.228704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.962437 (E_RNA) where: Base-Base interactions energy: -1145.127 where: short stacking energy: -496.032 Base-Backbone interact. energy: -1.430 local terms energy: -554.405669 where: bonds (distance) C4'-P energy: -97.332 bonds (distance) P-C4' energy: -109.471 flat angles C4'-P-C4' energy: -123.636 flat angles P-C4'-P energy: -69.369 tors. eta vs tors. theta energy: -154.598 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1540.672769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.672769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.468769 (E_RNA) where: Base-Base interactions energy: -1043.165 where: short stacking energy: -422.483 Base-Backbone interact. energy: -2.494 local terms energy: -506.808900 where: bonds (distance) C4'-P energy: -101.086 bonds (distance) P-C4' energy: -106.549 flat angles C4'-P-C4' energy: -106.024 flat angles P-C4'-P energy: -66.906 tors. eta vs tors. theta energy: -126.245 Dist. restrs. and SS energy: 11.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1426.039466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.039466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.148913 (E_RNA) where: Base-Base interactions energy: -971.614 where: short stacking energy: -398.133 Base-Backbone interact. energy: -0.979 local terms energy: -467.555108 where: bonds (distance) C4'-P energy: -85.691 bonds (distance) P-C4' energy: -105.558 flat angles C4'-P-C4' energy: -97.645 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -113.181 Dist. restrs. and SS energy: 14.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1353.171409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.171409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.096882 (E_RNA) where: Base-Base interactions energy: -931.579 where: short stacking energy: -396.294 Base-Backbone interact. energy: 1.513 local terms energy: -443.031242 where: bonds (distance) C4'-P energy: -106.203 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -83.277 flat angles P-C4'-P energy: -66.879 tors. eta vs tors. theta energy: -112.577 Dist. restrs. and SS energy: 19.925 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2143.587805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.587805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.821405 (E_RNA) where: Base-Base interactions energy: -1479.552 where: short stacking energy: -589.348 Base-Backbone interact. energy: -1.926 local terms energy: -668.342673 where: bonds (distance) C4'-P energy: -131.974 bonds (distance) P-C4' energy: -123.302 flat angles C4'-P-C4' energy: -139.925 flat angles P-C4'-P energy: -92.240 tors. eta vs tors. theta energy: -180.902 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2063.588605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.588605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.313138 (E_RNA) where: Base-Base interactions energy: -1422.663 where: short stacking energy: -608.391 Base-Backbone interact. energy: -1.671 local terms energy: -648.978628 where: bonds (distance) C4'-P energy: -124.476 bonds (distance) P-C4' energy: -117.968 flat angles C4'-P-C4' energy: -129.720 flat angles P-C4'-P energy: -94.265 tors. eta vs tors. theta energy: -182.550 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1968.834139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.834139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.927076 (E_RNA) where: Base-Base interactions energy: -1376.618 where: short stacking energy: -579.610 Base-Backbone interact. energy: -2.946 local terms energy: -595.362231 where: bonds (distance) C4'-P energy: -109.857 bonds (distance) P-C4' energy: -112.278 flat angles C4'-P-C4' energy: -115.680 flat angles P-C4'-P energy: -73.951 tors. eta vs tors. theta energy: -183.596 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1842.473639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.473639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.467949 (E_RNA) where: Base-Base interactions energy: -1284.581 where: short stacking energy: -534.258 Base-Backbone interact. energy: -4.709 local terms energy: -561.178424 where: bonds (distance) C4'-P energy: -105.547 bonds (distance) P-C4' energy: -103.910 flat angles C4'-P-C4' energy: -127.151 flat angles P-C4'-P energy: -63.632 tors. eta vs tors. theta energy: -160.938 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1830.119262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.119262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.918657 (E_RNA) where: Base-Base interactions energy: -1243.268 where: short stacking energy: -502.855 Base-Backbone interact. energy: -1.774 local terms energy: -589.876718 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -112.715 flat angles C4'-P-C4' energy: -127.323 flat angles P-C4'-P energy: -95.977 tors. eta vs tors. theta energy: -147.804 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: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1806.458681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.458681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.591350 (E_RNA) where: Base-Base interactions energy: -1250.719 where: short stacking energy: -496.643 Base-Backbone interact. energy: -3.294 local terms energy: -555.578923 where: bonds (distance) C4'-P energy: -110.549 bonds (distance) P-C4' energy: -102.388 flat angles C4'-P-C4' energy: -114.893 flat angles P-C4'-P energy: -77.546 tors. eta vs tors. theta energy: -150.203 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1668.574269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.574269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.824958 (E_RNA) where: Base-Base interactions energy: -1154.982 where: short stacking energy: -458.973 Base-Backbone interact. energy: 0.586 local terms energy: -520.428749 where: bonds (distance) C4'-P energy: -97.893 bonds (distance) P-C4' energy: -103.876 flat angles C4'-P-C4' energy: -116.755 flat angles P-C4'-P energy: -71.784 tors. eta vs tors. theta energy: -130.121 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1537.346544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.346544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.637258 (E_RNA) where: Base-Base interactions energy: -1065.793 where: short stacking energy: -453.373 Base-Backbone interact. energy: -1.568 local terms energy: -479.275490 where: bonds (distance) C4'-P energy: -93.590 bonds (distance) P-C4' energy: -80.167 flat angles C4'-P-C4' energy: -109.901 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -127.542 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1450.676503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.676503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.595758 (E_RNA) where: Base-Base interactions energy: -989.559 where: short stacking energy: -417.518 Base-Backbone interact. energy: -0.028 local terms energy: -475.009157 where: bonds (distance) C4'-P energy: -95.012 bonds (distance) P-C4' energy: -85.264 flat angles C4'-P-C4' energy: -111.010 flat angles P-C4'-P energy: -74.300 tors. eta vs tors. theta energy: -109.423 Dist. restrs. and SS energy: 13.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1312.634145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.634145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.802193 (E_RNA) where: Base-Base interactions energy: -889.987 where: short stacking energy: -347.092 Base-Backbone interact. energy: -1.317 local terms energy: -438.497805 where: bonds (distance) C4'-P energy: -90.235 bonds (distance) P-C4' energy: -97.410 flat angles C4'-P-C4' energy: -109.104 flat angles P-C4'-P energy: -48.204 tors. eta vs tors. theta energy: -93.545 Dist. restrs. and SS energy: 17.168 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2118.308617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.308617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.235873 (E_RNA) where: Base-Base interactions energy: -1475.790 where: short stacking energy: -588.183 Base-Backbone interact. energy: -3.843 local terms energy: -644.602723 where: bonds (distance) C4'-P energy: -112.178 bonds (distance) P-C4' energy: -120.856 flat angles C4'-P-C4' energy: -149.264 flat angles P-C4'-P energy: -84.517 tors. eta vs tors. theta energy: -177.788 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2047.458863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.458863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.567238 (E_RNA) where: Base-Base interactions energy: -1423.618 where: short stacking energy: -608.319 Base-Backbone interact. energy: 0.843 local terms energy: -635.792277 where: bonds (distance) C4'-P energy: -103.730 bonds (distance) P-C4' energy: -113.386 flat angles C4'-P-C4' energy: -135.495 flat angles P-C4'-P energy: -96.702 tors. eta vs tors. theta energy: -186.480 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1951.895332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.895332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.640562 (E_RNA) where: Base-Base interactions energy: -1335.711 where: short stacking energy: -564.555 Base-Backbone interact. energy: -2.969 local terms energy: -620.959997 where: bonds (distance) C4'-P energy: -120.231 bonds (distance) P-C4' energy: -119.865 flat angles C4'-P-C4' energy: -136.511 flat angles P-C4'-P energy: -73.382 tors. eta vs tors. theta energy: -170.971 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1887.301069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.301069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.119754 (E_RNA) where: Base-Base interactions energy: -1289.801 where: short stacking energy: -545.221 Base-Backbone interact. energy: -2.795 local terms energy: -601.524068 where: bonds (distance) C4'-P energy: -101.829 bonds (distance) P-C4' energy: -128.801 flat angles C4'-P-C4' energy: -126.587 flat angles P-C4'-P energy: -84.628 tors. eta vs tors. theta energy: -159.680 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1808.163575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.163575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.376396 (E_RNA) where: Base-Base interactions energy: -1234.022 where: short stacking energy: -521.681 Base-Backbone interact. energy: -2.336 local terms energy: -578.018924 where: bonds (distance) C4'-P energy: -105.672 bonds (distance) P-C4' energy: -103.547 flat angles C4'-P-C4' energy: -119.184 flat angles P-C4'-P energy: -90.410 tors. eta vs tors. theta energy: -159.206 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1819.311410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.311410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.222225 (E_RNA) where: Base-Base interactions energy: -1254.647 where: short stacking energy: -501.294 Base-Backbone interact. energy: 0.666 local terms energy: -569.241325 where: bonds (distance) C4'-P energy: -96.839 bonds (distance) P-C4' energy: -106.839 flat angles C4'-P-C4' energy: -127.484 flat angles P-C4'-P energy: -81.613 tors. eta vs tors. theta energy: -156.467 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1645.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.300354 (E_RNA) where: Base-Base interactions energy: -1127.652 where: short stacking energy: -486.438 Base-Backbone interact. energy: -1.167 local terms energy: -523.481160 where: bonds (distance) C4'-P energy: -96.886 bonds (distance) P-C4' energy: -97.320 flat angles C4'-P-C4' energy: -121.146 flat angles P-C4'-P energy: -70.895 tors. eta vs tors. theta energy: -137.234 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1529.883705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.883705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.311571 (E_RNA) where: Base-Base interactions energy: -1046.141 where: short stacking energy: -437.954 Base-Backbone interact. energy: 0.756 local terms energy: -493.926559 where: bonds (distance) C4'-P energy: -100.194 bonds (distance) P-C4' energy: -101.367 flat angles C4'-P-C4' energy: -100.957 flat angles P-C4'-P energy: -72.604 tors. eta vs tors. theta energy: -118.804 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1455.269043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.269043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.149869 (E_RNA) where: Base-Base interactions energy: -1007.198 where: short stacking energy: -418.682 Base-Backbone interact. energy: -0.249 local terms energy: -460.703491 where: bonds (distance) C4'-P energy: -89.076 bonds (distance) P-C4' energy: -95.165 flat angles C4'-P-C4' energy: -104.485 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -115.543 Dist. restrs. and SS energy: 12.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1336.875619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.875619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.697517 (E_RNA) where: Base-Base interactions energy: -904.385 where: short stacking energy: -366.908 Base-Backbone interact. energy: -3.636 local terms energy: -444.676210 where: bonds (distance) C4'-P energy: -75.725 bonds (distance) P-C4' energy: -103.908 flat angles C4'-P-C4' energy: -94.278 flat angles P-C4'-P energy: -71.141 tors. eta vs tors. theta energy: -99.624 Dist. restrs. and SS energy: 15.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2104.462445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.462445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.105068 (E_RNA) where: Base-Base interactions energy: -1447.728 where: short stacking energy: -584.616 Base-Backbone interact. energy: -2.777 local terms energy: -658.600507 where: bonds (distance) C4'-P energy: -120.208 bonds (distance) P-C4' energy: -109.416 flat angles C4'-P-C4' energy: -143.074 flat angles P-C4'-P energy: -106.930 tors. eta vs tors. theta energy: -178.972 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2085.723791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.723791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.460827 (E_RNA) where: Base-Base interactions energy: -1446.789 where: short stacking energy: -596.370 Base-Backbone interact. energy: -2.834 local terms energy: -641.837931 where: bonds (distance) C4'-P energy: -120.349 bonds (distance) P-C4' energy: -126.799 flat angles C4'-P-C4' energy: -128.086 flat angles P-C4'-P energy: -85.716 tors. eta vs tors. theta energy: -180.889 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1981.241060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.241060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.268073 (E_RNA) where: Base-Base interactions energy: -1362.522 where: short stacking energy: -565.414 Base-Backbone interact. energy: 0.999 local terms energy: -622.745267 where: bonds (distance) C4'-P energy: -115.376 bonds (distance) P-C4' energy: -113.843 flat angles C4'-P-C4' energy: -127.310 flat angles P-C4'-P energy: -86.155 tors. eta vs tors. theta energy: -180.061 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1842.406841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.406841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.068912 (E_RNA) where: Base-Base interactions energy: -1256.139 where: short stacking energy: -517.039 Base-Backbone interact. energy: -2.147 local terms energy: -592.783271 where: bonds (distance) C4'-P energy: -119.109 bonds (distance) P-C4' energy: -110.006 flat angles C4'-P-C4' energy: -132.215 flat angles P-C4'-P energy: -73.826 tors. eta vs tors. theta energy: -157.627 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1862.164606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.164606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.352875 (E_RNA) where: Base-Base interactions energy: -1268.386 where: short stacking energy: -516.499 Base-Backbone interact. energy: 3.669 local terms energy: -599.636769 where: bonds (distance) C4'-P energy: -110.452 bonds (distance) P-C4' energy: -92.389 flat angles C4'-P-C4' energy: -131.885 flat angles P-C4'-P energy: -97.797 tors. eta vs tors. theta energy: -167.114 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1744.447896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.447896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.147123 (E_RNA) where: Base-Base interactions energy: -1197.208 where: short stacking energy: -485.994 Base-Backbone interact. energy: -0.905 local terms energy: -550.034331 where: bonds (distance) C4'-P energy: -120.234 bonds (distance) P-C4' energy: -106.746 flat angles C4'-P-C4' energy: -101.925 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -154.812 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1674.384607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.384607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.212363 (E_RNA) where: Base-Base interactions energy: -1155.391 where: short stacking energy: -467.117 Base-Backbone interact. energy: -0.768 local terms energy: -522.054068 where: bonds (distance) C4'-P energy: -92.926 bonds (distance) P-C4' energy: -92.404 flat angles C4'-P-C4' energy: -129.876 flat angles P-C4'-P energy: -63.664 tors. eta vs tors. theta energy: -143.185 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1520.154365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.154365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.918574 (E_RNA) where: Base-Base interactions energy: -1024.292 where: short stacking energy: -421.364 Base-Backbone interact. energy: -2.427 local terms energy: -507.199502 where: bonds (distance) C4'-P energy: -100.051 bonds (distance) P-C4' energy: -108.024 flat angles C4'-P-C4' energy: -102.041 flat angles P-C4'-P energy: -73.717 tors. eta vs tors. theta energy: -123.367 Dist. restrs. and SS energy: 13.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1461.968631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.968631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.380961 (E_RNA) where: Base-Base interactions energy: -983.692 where: short stacking energy: -417.359 Base-Backbone interact. energy: -3.298 local terms energy: -491.390967 where: bonds (distance) C4'-P energy: -118.904 bonds (distance) P-C4' energy: -102.063 flat angles C4'-P-C4' energy: -93.207 flat angles P-C4'-P energy: -60.272 tors. eta vs tors. theta energy: -116.945 Dist. restrs. and SS energy: 16.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1405.426992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.426992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.045155 (E_RNA) where: Base-Base interactions energy: -934.878 where: short stacking energy: -381.245 Base-Backbone interact. energy: 0.498 local terms energy: -478.664736 where: bonds (distance) C4'-P energy: -96.316 bonds (distance) P-C4' energy: -107.478 flat angles C4'-P-C4' energy: -106.685 flat angles P-C4'-P energy: -65.349 tors. eta vs tors. theta energy: -102.836 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2114.092701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.092701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.703991 (E_RNA) where: Base-Base interactions energy: -1469.162 where: short stacking energy: -577.465 Base-Backbone interact. energy: -0.716 local terms energy: -650.825189 where: bonds (distance) C4'-P energy: -130.782 bonds (distance) P-C4' energy: -121.850 flat angles C4'-P-C4' energy: -132.186 flat angles P-C4'-P energy: -89.127 tors. eta vs tors. theta energy: -176.880 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2058.491277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.491277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.074892 (E_RNA) where: Base-Base interactions energy: -1426.610 where: short stacking energy: -561.041 Base-Backbone interact. energy: -4.771 local terms energy: -634.693251 where: bonds (distance) C4'-P energy: -124.164 bonds (distance) P-C4' energy: -109.870 flat angles C4'-P-C4' energy: -138.904 flat angles P-C4'-P energy: -91.586 tors. eta vs tors. theta energy: -170.170 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1984.396027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.396027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.919851 (E_RNA) where: Base-Base interactions energy: -1371.773 where: short stacking energy: -571.684 Base-Backbone interact. energy: -1.970 local terms energy: -615.176079 where: bonds (distance) C4'-P energy: -108.139 bonds (distance) P-C4' energy: -113.347 flat angles C4'-P-C4' energy: -127.162 flat angles P-C4'-P energy: -83.564 tors. eta vs tors. theta energy: -182.965 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1888.018764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.018764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.204044 (E_RNA) where: Base-Base interactions energy: -1294.695 where: short stacking energy: -542.165 Base-Backbone interact. energy: -3.451 local terms energy: -601.058562 where: bonds (distance) C4'-P energy: -93.768 bonds (distance) P-C4' energy: -113.334 flat angles C4'-P-C4' energy: -134.594 flat angles P-C4'-P energy: -88.591 tors. eta vs tors. theta energy: -170.772 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1863.987521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.987521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.584640 (E_RNA) where: Base-Base interactions energy: -1292.119 where: short stacking energy: -516.494 Base-Backbone interact. energy: -0.440 local terms energy: -574.025684 where: bonds (distance) C4'-P energy: -99.148 bonds (distance) P-C4' energy: -102.489 flat angles C4'-P-C4' energy: -128.192 flat angles P-C4'-P energy: -77.966 tors. eta vs tors. theta energy: -166.230 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1749.393685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.393685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.999981 (E_RNA) where: Base-Base interactions energy: -1170.990 where: short stacking energy: -518.646 Base-Backbone interact. energy: -3.445 local terms energy: -585.564409 where: bonds (distance) C4'-P energy: -109.227 bonds (distance) P-C4' energy: -127.040 flat angles C4'-P-C4' energy: -123.550 flat angles P-C4'-P energy: -88.837 tors. eta vs tors. theta energy: -136.910 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: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1632.909138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.909138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.361406 (E_RNA) where: Base-Base interactions energy: -1102.702 where: short stacking energy: -492.073 Base-Backbone interact. energy: -0.767 local terms energy: -533.892309 where: bonds (distance) C4'-P energy: -108.264 bonds (distance) P-C4' energy: -98.064 flat angles C4'-P-C4' energy: -106.419 flat angles P-C4'-P energy: -88.895 tors. eta vs tors. theta energy: -132.250 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1520.911374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.911374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.128594 (E_RNA) where: Base-Base interactions energy: -1017.794 where: short stacking energy: -417.239 Base-Backbone interact. energy: -2.413 local terms energy: -515.921602 where: bonds (distance) C4'-P energy: -85.319 bonds (distance) P-C4' energy: -103.480 flat angles C4'-P-C4' energy: -120.262 flat angles P-C4'-P energy: -77.073 tors. eta vs tors. theta energy: -129.787 Dist. restrs. and SS energy: 15.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1498.279003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.279003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.351600 (E_RNA) where: Base-Base interactions energy: -1014.771 where: short stacking energy: -411.361 Base-Backbone interact. energy: -1.443 local terms energy: -497.138144 where: bonds (distance) C4'-P energy: -84.803 bonds (distance) P-C4' energy: -104.127 flat angles C4'-P-C4' energy: -116.382 flat angles P-C4'-P energy: -79.685 tors. eta vs tors. theta energy: -112.141 Dist. restrs. and SS energy: 15.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1413.503947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.503947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.754643 (E_RNA) where: Base-Base interactions energy: -985.398 where: short stacking energy: -406.966 Base-Backbone interact. energy: -0.644 local terms energy: -435.711800 where: bonds (distance) C4'-P energy: -96.009 bonds (distance) P-C4' energy: -99.987 flat angles C4'-P-C4' energy: -89.270 flat angles P-C4'-P energy: -60.672 tors. eta vs tors. theta energy: -89.774 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2120.796841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.796841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.185252 (E_RNA) where: Base-Base interactions energy: -1459.458 where: short stacking energy: -589.768 Base-Backbone interact. energy: -3.506 local terms energy: -664.221785 where: bonds (distance) C4'-P energy: -130.991 bonds (distance) P-C4' energy: -138.789 flat angles C4'-P-C4' energy: -133.933 flat angles P-C4'-P energy: -87.435 tors. eta vs tors. theta energy: -173.074 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2075.474357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.474357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.234163 (E_RNA) where: Base-Base interactions energy: -1449.862 where: short stacking energy: -608.137 Base-Backbone interact. energy: -2.591 local terms energy: -632.781908 where: bonds (distance) C4'-P energy: -108.965 bonds (distance) P-C4' energy: -110.396 flat angles C4'-P-C4' energy: -136.674 flat angles P-C4'-P energy: -95.023 tors. eta vs tors. theta energy: -181.724 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1986.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.990062 (E_RNA) where: Base-Base interactions energy: -1364.186 where: short stacking energy: -549.469 Base-Backbone interact. energy: -3.488 local terms energy: -623.316731 where: bonds (distance) C4'-P energy: -106.796 bonds (distance) P-C4' energy: -115.126 flat angles C4'-P-C4' energy: -129.288 flat angles P-C4'-P energy: -94.040 tors. eta vs tors. theta energy: -178.067 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1909.631377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.631377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.708595 (E_RNA) where: Base-Base interactions energy: -1323.963 where: short stacking energy: -544.711 Base-Backbone interact. energy: -1.532 local terms energy: -589.213509 where: bonds (distance) C4'-P energy: -111.154 bonds (distance) P-C4' energy: -103.914 flat angles C4'-P-C4' energy: -125.201 flat angles P-C4'-P energy: -83.233 tors. eta vs tors. theta energy: -165.712 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1878.908486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.908486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.340894 (E_RNA) where: Base-Base interactions energy: -1285.762 where: short stacking energy: -532.346 Base-Backbone interact. energy: -0.916 local terms energy: -595.663406 where: bonds (distance) C4'-P energy: -103.642 bonds (distance) P-C4' energy: -116.502 flat angles C4'-P-C4' energy: -126.697 flat angles P-C4'-P energy: -89.860 tors. eta vs tors. theta energy: -158.962 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1743.420870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.420870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.631313 (E_RNA) where: Base-Base interactions energy: -1195.202 where: short stacking energy: -491.942 Base-Backbone interact. energy: -1.177 local terms energy: -559.251815 where: bonds (distance) C4'-P energy: -113.045 bonds (distance) P-C4' energy: -106.775 flat angles C4'-P-C4' energy: -105.473 flat angles P-C4'-P energy: -76.125 tors. eta vs tors. theta energy: -157.834 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1698.392086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.392086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.240385 (E_RNA) where: Base-Base interactions energy: -1152.854 where: short stacking energy: -483.170 Base-Backbone interact. energy: -1.456 local terms energy: -547.930500 where: bonds (distance) C4'-P energy: -93.880 bonds (distance) P-C4' energy: -119.604 flat angles C4'-P-C4' energy: -115.343 flat angles P-C4'-P energy: -74.059 tors. eta vs tors. theta energy: -145.044 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1543.332004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.332004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.696212 (E_RNA) where: Base-Base interactions energy: -1024.213 where: short stacking energy: -437.580 Base-Backbone interact. energy: -0.667 local terms energy: -528.815718 where: bonds (distance) C4'-P energy: -99.367 bonds (distance) P-C4' energy: -117.917 flat angles C4'-P-C4' energy: -115.716 flat angles P-C4'-P energy: -75.613 tors. eta vs tors. theta energy: -120.204 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1444.879569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.879569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.604252 (E_RNA) where: Base-Base interactions energy: -961.700 where: short stacking energy: -394.851 Base-Backbone interact. energy: -2.128 local terms energy: -494.776765 where: bonds (distance) C4'-P energy: -94.605 bonds (distance) P-C4' energy: -96.013 flat angles C4'-P-C4' energy: -108.542 flat angles P-C4'-P energy: -79.542 tors. eta vs tors. theta energy: -116.075 Dist. restrs. and SS energy: 13.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1458.763764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.763764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.924443 (E_RNA) where: Base-Base interactions energy: -989.078 where: short stacking energy: -401.109 Base-Backbone interact. energy: 0.239 local terms energy: -478.086258 where: bonds (distance) C4'-P energy: -95.638 bonds (distance) P-C4' energy: -80.683 flat angles C4'-P-C4' energy: -104.918 flat angles P-C4'-P energy: -67.258 tors. eta vs tors. theta energy: -129.589 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2116.880056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.880056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.443984 (E_RNA) where: Base-Base interactions energy: -1485.333 where: short stacking energy: -599.181 Base-Backbone interact. energy: -2.709 local terms energy: -636.401595 where: bonds (distance) C4'-P energy: -116.121 bonds (distance) P-C4' energy: -114.995 flat angles C4'-P-C4' energy: -129.564 flat angles P-C4'-P energy: -90.007 tors. eta vs tors. theta energy: -185.714 Dist. restrs. and SS energy: 7.564 (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: 33 Temperature: 0.950000 Total energy: -2071.071891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.071891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.702318 (E_RNA) where: Base-Base interactions energy: -1429.469 where: short stacking energy: -620.463 Base-Backbone interact. energy: -3.907 local terms energy: -642.326680 where: bonds (distance) C4'-P energy: -113.039 bonds (distance) P-C4' energy: -118.443 flat angles C4'-P-C4' energy: -147.183 flat angles P-C4'-P energy: -74.654 tors. eta vs tors. theta energy: -189.008 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2006.202046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.202046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.530803 (E_RNA) where: Base-Base interactions energy: -1381.392 where: short stacking energy: -573.220 Base-Backbone interact. energy: -1.171 local terms energy: -627.968472 where: bonds (distance) C4'-P energy: -116.661 bonds (distance) P-C4' energy: -127.237 flat angles C4'-P-C4' energy: -132.310 flat angles P-C4'-P energy: -87.891 tors. eta vs tors. theta energy: -163.869 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1949.318462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.318462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.564597 (E_RNA) where: Base-Base interactions energy: -1334.820 where: short stacking energy: -551.854 Base-Backbone interact. energy: 2.520 local terms energy: -622.264776 where: bonds (distance) C4'-P energy: -112.050 bonds (distance) P-C4' energy: -127.146 flat angles C4'-P-C4' energy: -132.351 flat angles P-C4'-P energy: -80.690 tors. eta vs tors. theta energy: -170.028 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1878.599329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.599329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.000767 (E_RNA) where: Base-Base interactions energy: -1280.364 where: short stacking energy: -523.429 Base-Backbone interact. energy: -3.143 local terms energy: -601.493566 where: bonds (distance) C4'-P energy: -105.750 bonds (distance) P-C4' energy: -121.625 flat angles C4'-P-C4' energy: -123.847 flat angles P-C4'-P energy: -85.056 tors. eta vs tors. theta energy: -165.215 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1730.917741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.917741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.217575 (E_RNA) where: Base-Base interactions energy: -1188.978 where: short stacking energy: -515.763 Base-Backbone interact. energy: 5.463 local terms energy: -557.702426 where: bonds (distance) C4'-P energy: -101.531 bonds (distance) P-C4' energy: -100.883 flat angles C4'-P-C4' energy: -116.356 flat angles P-C4'-P energy: -71.741 tors. eta vs tors. theta energy: -167.192 Dist. restrs. and SS energy: 10.300 (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: 33 Temperature: 1.200000 Total energy: -1696.295066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.295066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.038668 (E_RNA) where: Base-Base interactions energy: -1132.436 where: short stacking energy: -475.862 Base-Backbone interact. energy: -2.402 local terms energy: -569.201256 where: bonds (distance) C4'-P energy: -111.209 bonds (distance) P-C4' energy: -106.184 flat angles C4'-P-C4' energy: -124.955 flat angles P-C4'-P energy: -80.716 tors. eta vs tors. theta energy: -146.137 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1536.748484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.748484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.305218 (E_RNA) where: Base-Base interactions energy: -1041.438 where: short stacking energy: -410.904 Base-Backbone interact. energy: -0.943 local terms energy: -506.923994 where: bonds (distance) C4'-P energy: -90.574 bonds (distance) P-C4' energy: -106.678 flat angles C4'-P-C4' energy: -108.794 flat angles P-C4'-P energy: -72.169 tors. eta vs tors. theta energy: -128.709 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1428.791172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.791172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.087694 (E_RNA) where: Base-Base interactions energy: -956.824 where: short stacking energy: -388.310 Base-Backbone interact. energy: -1.755 local terms energy: -486.509081 where: bonds (distance) C4'-P energy: -101.133 bonds (distance) P-C4' energy: -91.599 flat angles C4'-P-C4' energy: -109.602 flat angles P-C4'-P energy: -74.698 tors. eta vs tors. theta energy: -109.476 Dist. restrs. and SS energy: 16.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1496.643769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.643769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.859666 (E_RNA) where: Base-Base interactions energy: -1046.515 where: short stacking energy: -426.607 Base-Backbone interact. energy: 1.494 local terms energy: -457.838492 where: bonds (distance) C4'-P energy: -87.228 bonds (distance) P-C4' energy: -74.170 flat angles C4'-P-C4' energy: -105.172 flat angles P-C4'-P energy: -63.682 tors. eta vs tors. theta energy: -127.587 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2163.703846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.703846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.691925 (E_RNA) where: Base-Base interactions energy: -1501.252 where: short stacking energy: -601.506 Base-Backbone interact. energy: -3.839 local terms energy: -666.600644 where: bonds (distance) C4'-P energy: -129.396 bonds (distance) P-C4' energy: -119.607 flat angles C4'-P-C4' energy: -142.158 flat angles P-C4'-P energy: -87.958 tors. eta vs tors. theta energy: -187.481 Dist. restrs. and SS energy: 7.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2067.126726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.126726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.057111 (E_RNA) where: Base-Base interactions energy: -1439.166 where: short stacking energy: -599.578 Base-Backbone interact. energy: -5.782 local terms energy: -626.108574 where: bonds (distance) C4'-P energy: -106.132 bonds (distance) P-C4' energy: -104.658 flat angles C4'-P-C4' energy: -133.431 flat angles P-C4'-P energy: -82.694 tors. eta vs tors. theta energy: -199.193 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2022.252346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.252346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.490415 (E_RNA) where: Base-Base interactions energy: -1424.979 where: short stacking energy: -558.305 Base-Backbone interact. energy: -1.585 local terms energy: -601.925881 where: bonds (distance) C4'-P energy: -106.504 bonds (distance) P-C4' energy: -112.906 flat angles C4'-P-C4' energy: -135.131 flat angles P-C4'-P energy: -78.947 tors. eta vs tors. theta energy: -168.438 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1939.287980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.287980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.920560 (E_RNA) where: Base-Base interactions energy: -1321.909 where: short stacking energy: -554.648 Base-Backbone interact. energy: 0.026 local terms energy: -619.037973 where: bonds (distance) C4'-P energy: -116.967 bonds (distance) P-C4' energy: -110.343 flat angles C4'-P-C4' energy: -135.958 flat angles P-C4'-P energy: -87.520 tors. eta vs tors. theta energy: -168.251 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1836.615212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.615212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.505866 (E_RNA) where: Base-Base interactions energy: -1257.360 where: short stacking energy: -505.220 Base-Backbone interact. energy: -3.357 local terms energy: -583.788863 where: bonds (distance) C4'-P energy: -96.599 bonds (distance) P-C4' energy: -118.094 flat angles C4'-P-C4' energy: -117.851 flat angles P-C4'-P energy: -89.103 tors. eta vs tors. theta energy: -162.142 Dist. restrs. and SS energy: 7.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1762.737314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.737314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.918086 (E_RNA) where: Base-Base interactions energy: -1210.657 where: short stacking energy: -497.625 Base-Backbone interact. energy: -0.884 local terms energy: -558.376825 where: bonds (distance) C4'-P energy: -109.902 bonds (distance) P-C4' energy: -101.780 flat angles C4'-P-C4' energy: -120.613 flat angles P-C4'-P energy: -74.614 tors. eta vs tors. theta energy: -151.469 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1652.162779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.162779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.476661 (E_RNA) where: Base-Base interactions energy: -1120.467 where: short stacking energy: -459.451 Base-Backbone interact. energy: -2.552 local terms energy: -536.457963 where: bonds (distance) C4'-P energy: -98.434 bonds (distance) P-C4' energy: -95.360 flat angles C4'-P-C4' energy: -112.900 flat angles P-C4'-P energy: -92.089 tors. eta vs tors. theta energy: -137.675 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1632.890779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.890779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.410639 (E_RNA) where: Base-Base interactions energy: -1124.887 where: short stacking energy: -459.953 Base-Backbone interact. energy: 0.175 local terms energy: -514.699021 where: bonds (distance) C4'-P energy: -106.885 bonds (distance) P-C4' energy: -87.159 flat angles C4'-P-C4' energy: -102.938 flat angles P-C4'-P energy: -71.068 tors. eta vs tors. theta energy: -146.649 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1521.141274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.141274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.924484 (E_RNA) where: Base-Base interactions energy: -1077.231 where: short stacking energy: -437.027 Base-Backbone interact. energy: 0.687 local terms energy: -455.380962 where: bonds (distance) C4'-P energy: -89.796 bonds (distance) P-C4' energy: -92.671 flat angles C4'-P-C4' energy: -97.509 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -121.677 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1357.947276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.947276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.614282 (E_RNA) where: Base-Base interactions energy: -926.616 where: short stacking energy: -385.512 Base-Backbone interact. energy: 7.185 local terms energy: -455.183854 where: bonds (distance) C4'-P energy: -90.934 bonds (distance) P-C4' energy: -100.145 flat angles C4'-P-C4' energy: -94.218 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -109.050 Dist. restrs. and SS energy: 16.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2126.180995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.180995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.377995 (E_RNA) where: Base-Base interactions energy: -1497.970 where: short stacking energy: -603.271 Base-Backbone interact. energy: -2.349 local terms energy: -635.059244 where: bonds (distance) C4'-P energy: -115.567 bonds (distance) P-C4' energy: -129.414 flat angles C4'-P-C4' energy: -126.003 flat angles P-C4'-P energy: -86.219 tors. eta vs tors. theta energy: -177.855 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: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2029.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.998107 (E_RNA) where: Base-Base interactions energy: -1382.383 where: short stacking energy: -579.734 Base-Backbone interact. energy: -2.611 local terms energy: -650.004198 where: bonds (distance) C4'-P energy: -112.311 bonds (distance) P-C4' energy: -121.027 flat angles C4'-P-C4' energy: -134.477 flat angles P-C4'-P energy: -98.144 tors. eta vs tors. theta energy: -184.046 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2037.499631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.499631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.047309 (E_RNA) where: Base-Base interactions energy: -1404.668 where: short stacking energy: -598.214 Base-Backbone interact. energy: -4.646 local terms energy: -634.733536 where: bonds (distance) C4'-P energy: -112.318 bonds (distance) P-C4' energy: -118.641 flat angles C4'-P-C4' energy: -143.235 flat angles P-C4'-P energy: -82.778 tors. eta vs tors. theta energy: -177.762 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1950.043770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.043770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.696188 (E_RNA) where: Base-Base interactions energy: -1347.959 where: short stacking energy: -564.366 Base-Backbone interact. energy: 5.949 local terms energy: -609.686337 where: bonds (distance) C4'-P energy: -110.405 bonds (distance) P-C4' energy: -112.502 flat angles C4'-P-C4' energy: -135.146 flat angles P-C4'-P energy: -82.707 tors. eta vs tors. theta energy: -168.927 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1826.784991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.784991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.288383 (E_RNA) where: Base-Base interactions energy: -1256.565 where: short stacking energy: -530.636 Base-Backbone interact. energy: 3.064 local terms energy: -580.787071 where: bonds (distance) C4'-P energy: -102.757 bonds (distance) P-C4' energy: -117.934 flat angles C4'-P-C4' energy: -121.571 flat angles P-C4'-P energy: -75.262 tors. eta vs tors. theta energy: -163.263 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1738.987167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.987167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.829570 (E_RNA) where: Base-Base interactions energy: -1184.555 where: short stacking energy: -497.944 Base-Backbone interact. energy: -1.989 local terms energy: -560.285560 where: bonds (distance) C4'-P energy: -101.029 bonds (distance) P-C4' energy: -103.202 flat angles C4'-P-C4' energy: -128.857 flat angles P-C4'-P energy: -82.053 tors. eta vs tors. theta energy: -145.145 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1688.789347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.789347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.805581 (E_RNA) where: Base-Base interactions energy: -1150.538 where: short stacking energy: -496.015 Base-Backbone interact. energy: -0.138 local terms energy: -542.129888 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -108.520 flat angles C4'-P-C4' energy: -108.623 flat angles P-C4'-P energy: -72.810 tors. eta vs tors. theta energy: -158.283 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1579.777579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.777579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.500573 (E_RNA) where: Base-Base interactions energy: -1069.398 where: short stacking energy: -430.364 Base-Backbone interact. energy: -0.151 local terms energy: -518.951563 where: bonds (distance) C4'-P energy: -103.829 bonds (distance) P-C4' energy: -108.568 flat angles C4'-P-C4' energy: -111.978 flat angles P-C4'-P energy: -76.601 tors. eta vs tors. theta energy: -117.975 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1539.637972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.637972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.973622 (E_RNA) where: Base-Base interactions energy: -1054.439 where: short stacking energy: -424.588 Base-Backbone interact. energy: 0.693 local terms energy: -490.228006 where: bonds (distance) C4'-P energy: -98.037 bonds (distance) P-C4' energy: -90.662 flat angles C4'-P-C4' energy: -104.757 flat angles P-C4'-P energy: -76.737 tors. eta vs tors. theta energy: -120.036 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1346.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.383267 (E_RNA) where: Base-Base interactions energy: -923.302 where: short stacking energy: -363.616 Base-Backbone interact. energy: 3.764 local terms energy: -442.845236 where: bonds (distance) C4'-P energy: -95.183 bonds (distance) P-C4' energy: -103.299 flat angles C4'-P-C4' energy: -107.817 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -94.737 Dist. restrs. and SS energy: 15.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2109.326251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.326251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.306646 (E_RNA) where: Base-Base interactions energy: -1465.616 where: short stacking energy: -599.395 Base-Backbone interact. energy: -4.475 local terms energy: -652.215246 where: bonds (distance) C4'-P energy: -121.476 bonds (distance) P-C4' energy: -118.199 flat angles C4'-P-C4' energy: -140.803 flat angles P-C4'-P energy: -93.380 tors. eta vs tors. theta energy: -178.357 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: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2036.502637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.502637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.987581 (E_RNA) where: Base-Base interactions energy: -1374.037 where: short stacking energy: -603.912 Base-Backbone interact. energy: -1.848 local terms energy: -663.101890 where: bonds (distance) C4'-P energy: -123.066 bonds (distance) P-C4' energy: -130.455 flat angles C4'-P-C4' energy: -136.650 flat angles P-C4'-P energy: -86.319 tors. eta vs tors. theta energy: -186.612 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2011.933992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.933992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.231570 (E_RNA) where: Base-Base interactions energy: -1368.530 where: short stacking energy: -556.725 Base-Backbone interact. energy: -2.318 local terms energy: -651.383832 where: bonds (distance) C4'-P energy: -120.637 bonds (distance) P-C4' energy: -123.048 flat angles C4'-P-C4' energy: -130.218 flat angles P-C4'-P energy: -98.635 tors. eta vs tors. theta energy: -178.846 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1925.007118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.007118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.137929 (E_RNA) where: Base-Base interactions energy: -1327.047 where: short stacking energy: -541.080 Base-Backbone interact. energy: -3.927 local terms energy: -596.163691 where: bonds (distance) C4'-P energy: -116.563 bonds (distance) P-C4' energy: -104.631 flat angles C4'-P-C4' energy: -130.450 flat angles P-C4'-P energy: -86.274 tors. eta vs tors. theta energy: -158.246 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1838.205374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.205374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.413893 (E_RNA) where: Base-Base interactions energy: -1229.436 where: short stacking energy: -510.395 Base-Backbone interact. energy: -1.572 local terms energy: -615.405900 where: bonds (distance) C4'-P energy: -113.493 bonds (distance) P-C4' energy: -126.366 flat angles C4'-P-C4' energy: -128.237 flat angles P-C4'-P energy: -84.876 tors. eta vs tors. theta energy: -162.433 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1749.904914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.904914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.907948 (E_RNA) where: Base-Base interactions energy: -1212.689 where: short stacking energy: -501.655 Base-Backbone interact. energy: -4.404 local terms energy: -537.814689 where: bonds (distance) C4'-P energy: -91.307 bonds (distance) P-C4' energy: -112.528 flat angles C4'-P-C4' energy: -123.471 flat angles P-C4'-P energy: -57.240 tors. eta vs tors. theta energy: -153.270 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1671.746621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.746621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.664558 (E_RNA) where: Base-Base interactions energy: -1178.832 where: short stacking energy: -483.420 Base-Backbone interact. energy: -1.025 local terms energy: -495.808475 where: bonds (distance) C4'-P energy: -81.339 bonds (distance) P-C4' energy: -99.653 flat angles C4'-P-C4' energy: -106.953 flat angles P-C4'-P energy: -75.583 tors. eta vs tors. theta energy: -132.281 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1557.888213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.888213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.961140 (E_RNA) where: Base-Base interactions energy: -1063.614 where: short stacking energy: -441.222 Base-Backbone interact. energy: -5.162 local terms energy: -498.185741 where: bonds (distance) C4'-P energy: -117.358 bonds (distance) P-C4' energy: -94.926 flat angles C4'-P-C4' energy: -102.305 flat angles P-C4'-P energy: -62.906 tors. eta vs tors. theta energy: -120.690 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1493.240813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.240813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.294884 (E_RNA) where: Base-Base interactions energy: -1019.761 where: short stacking energy: -425.360 Base-Backbone interact. energy: -1.119 local terms energy: -481.414550 where: bonds (distance) C4'-P energy: -97.477 bonds (distance) P-C4' energy: -100.511 flat angles C4'-P-C4' energy: -95.546 flat angles P-C4'-P energy: -71.413 tors. eta vs tors. theta energy: -116.467 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: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1393.343655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.343655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.824070 (E_RNA) where: Base-Base interactions energy: -959.841 where: short stacking energy: -371.051 Base-Backbone interact. energy: 0.614 local terms energy: -445.597410 where: bonds (distance) C4'-P energy: -82.858 bonds (distance) P-C4' energy: -106.031 flat angles C4'-P-C4' energy: -101.725 flat angles P-C4'-P energy: -59.005 tors. eta vs tors. theta energy: -95.979 Dist. restrs. and SS energy: 11.480 (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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2114.184763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.184763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.363611 (E_RNA) where: Base-Base interactions energy: -1478.329 where: short stacking energy: -605.256 Base-Backbone interact. energy: -0.808 local terms energy: -647.226107 where: bonds (distance) C4'-P energy: -115.021 bonds (distance) P-C4' energy: -126.125 flat angles C4'-P-C4' energy: -135.103 flat angles P-C4'-P energy: -94.691 tors. eta vs tors. theta energy: -176.287 Dist. restrs. and SS energy: 12.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2058.303446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.303446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.227201 (E_RNA) where: Base-Base interactions energy: -1401.925 where: short stacking energy: -586.998 Base-Backbone interact. energy: -3.296 local terms energy: -656.006134 where: bonds (distance) C4'-P energy: -121.893 bonds (distance) P-C4' energy: -119.026 flat angles C4'-P-C4' energy: -140.503 flat angles P-C4'-P energy: -93.047 tors. eta vs tors. theta energy: -181.538 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2002.962781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.962781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.166552 (E_RNA) where: Base-Base interactions energy: -1387.635 where: short stacking energy: -567.043 Base-Backbone interact. energy: -3.154 local terms energy: -621.377266 where: bonds (distance) C4'-P energy: -107.185 bonds (distance) P-C4' energy: -102.019 flat angles C4'-P-C4' energy: -140.301 flat angles P-C4'-P energy: -93.710 tors. eta vs tors. theta energy: -178.162 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1952.835437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.835437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.033601 (E_RNA) where: Base-Base interactions energy: -1366.085 where: short stacking energy: -559.257 Base-Backbone interact. energy: 1.084 local terms energy: -591.032418 where: bonds (distance) C4'-P energy: -114.209 bonds (distance) P-C4' energy: -108.374 flat angles C4'-P-C4' energy: -127.284 flat angles P-C4'-P energy: -74.852 tors. eta vs tors. theta energy: -166.314 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1784.728026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.728026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.960602 (E_RNA) where: Base-Base interactions energy: -1218.463 where: short stacking energy: -508.762 Base-Backbone interact. energy: -0.623 local terms energy: -576.874155 where: bonds (distance) C4'-P energy: -115.225 bonds (distance) P-C4' energy: -103.427 flat angles C4'-P-C4' energy: -123.534 flat angles P-C4'-P energy: -85.249 tors. eta vs tors. theta energy: -149.439 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1764.549279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.549279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.642274 (E_RNA) where: Base-Base interactions energy: -1203.670 where: short stacking energy: -535.216 Base-Backbone interact. energy: -0.980 local terms energy: -562.991651 where: bonds (distance) C4'-P energy: -97.839 bonds (distance) P-C4' energy: -89.430 flat angles C4'-P-C4' energy: -130.601 flat angles P-C4'-P energy: -83.246 tors. eta vs tors. theta energy: -161.876 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1657.186343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.186343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.726686 (E_RNA) where: Base-Base interactions energy: -1155.797 where: short stacking energy: -482.300 Base-Backbone interact. energy: -2.664 local terms energy: -505.266287 where: bonds (distance) C4'-P energy: -102.326 bonds (distance) P-C4' energy: -103.911 flat angles C4'-P-C4' energy: -102.397 flat angles P-C4'-P energy: -56.036 tors. eta vs tors. theta energy: -140.596 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1582.222029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.222029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.321377 (E_RNA) where: Base-Base interactions energy: -1091.757 where: short stacking energy: -447.005 Base-Backbone interact. energy: 2.860 local terms energy: -498.424770 where: bonds (distance) C4'-P energy: -109.633 bonds (distance) P-C4' energy: -82.691 flat angles C4'-P-C4' energy: -111.826 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -124.146 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1472.487253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.487253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.073184 (E_RNA) where: Base-Base interactions energy: -986.680 where: short stacking energy: -417.211 Base-Backbone interact. energy: -0.446 local terms energy: -498.947165 where: bonds (distance) C4'-P energy: -97.609 bonds (distance) P-C4' energy: -111.484 flat angles C4'-P-C4' energy: -106.366 flat angles P-C4'-P energy: -65.315 tors. eta vs tors. theta energy: -118.173 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1425.579167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.579167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.028609 (E_RNA) where: Base-Base interactions energy: -1007.892 where: short stacking energy: -416.878 Base-Backbone interact. energy: -3.135 local terms energy: -432.000939 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -82.135 flat angles C4'-P-C4' energy: -114.326 flat angles P-C4'-P energy: -44.619 tors. eta vs tors. theta energy: -116.237 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2112.335897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.335897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.295665 (E_RNA) where: Base-Base interactions energy: -1464.009 where: short stacking energy: -603.305 Base-Backbone interact. energy: -0.701 local terms energy: -661.585814 where: bonds (distance) C4'-P energy: -122.659 bonds (distance) P-C4' energy: -113.029 flat angles C4'-P-C4' energy: -138.711 flat angles P-C4'-P energy: -104.301 tors. eta vs tors. theta energy: -182.885 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2075.229651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.229651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.615069 (E_RNA) where: Base-Base interactions energy: -1409.153 where: short stacking energy: -569.635 Base-Backbone interact. energy: -3.210 local terms energy: -665.252648 where: bonds (distance) C4'-P energy: -129.760 bonds (distance) P-C4' energy: -126.060 flat angles C4'-P-C4' energy: -143.187 flat angles P-C4'-P energy: -94.058 tors. eta vs tors. theta energy: -172.189 Dist. restrs. and SS energy: 2.385 (S_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: 38 Temperature: 1.000000 Total energy: -1995.293791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.293791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.295101 (E_RNA) where: Base-Base interactions energy: -1368.863 where: short stacking energy: -580.777 Base-Backbone interact. energy: -1.145 local terms energy: -637.287400 where: bonds (distance) C4'-P energy: -127.846 bonds (distance) P-C4' energy: -111.286 flat angles C4'-P-C4' energy: -136.063 flat angles P-C4'-P energy: -81.702 tors. eta vs tors. theta energy: -180.390 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1918.189705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.189705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.630095 (E_RNA) where: Base-Base interactions energy: -1306.469 where: short stacking energy: -527.937 Base-Backbone interact. energy: -4.800 local terms energy: -610.360180 where: bonds (distance) C4'-P energy: -107.703 bonds (distance) P-C4' energy: -126.951 flat angles C4'-P-C4' energy: -118.383 flat angles P-C4'-P energy: -92.093 tors. eta vs tors. theta energy: -165.230 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1801.358838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.358838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.740283 (E_RNA) where: Base-Base interactions energy: -1221.540 where: short stacking energy: -499.694 Base-Backbone interact. energy: -3.083 local terms energy: -590.117959 where: bonds (distance) C4'-P energy: -105.911 bonds (distance) P-C4' energy: -113.431 flat angles C4'-P-C4' energy: -127.269 flat angles P-C4'-P energy: -85.832 tors. eta vs tors. theta energy: -157.676 Dist. restrs. and SS energy: 13.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1720.580235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.580235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.721386 (E_RNA) where: Base-Base interactions energy: -1178.512 where: short stacking energy: -486.141 Base-Backbone interact. energy: 1.307 local terms energy: -549.516138 where: bonds (distance) C4'-P energy: -100.476 bonds (distance) P-C4' energy: -107.735 flat angles C4'-P-C4' energy: -116.474 flat angles P-C4'-P energy: -73.035 tors. eta vs tors. theta energy: -151.797 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1687.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.081018 (E_RNA) where: Base-Base interactions energy: -1173.927 where: short stacking energy: -484.415 Base-Backbone interact. energy: -4.094 local terms energy: -517.060046 where: bonds (distance) C4'-P energy: -109.740 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -117.931 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -137.584 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1568.869464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.869464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.265463 (E_RNA) where: Base-Base interactions energy: -1078.501 where: short stacking energy: -448.949 Base-Backbone interact. energy: -1.451 local terms energy: -497.313523 where: bonds (distance) C4'-P energy: -75.889 bonds (distance) P-C4' energy: -89.259 flat angles C4'-P-C4' energy: -121.312 flat angles P-C4'-P energy: -88.564 tors. eta vs tors. theta energy: -122.290 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1527.695113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.695113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.047376 (E_RNA) where: Base-Base interactions energy: -1040.072 where: short stacking energy: -440.852 Base-Backbone interact. energy: 4.402 local terms energy: -509.376755 where: bonds (distance) C4'-P energy: -101.968 bonds (distance) P-C4' energy: -95.229 flat angles C4'-P-C4' energy: -113.940 flat angles P-C4'-P energy: -57.323 tors. eta vs tors. theta energy: -140.916 Dist. restrs. and SS energy: 17.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1430.405675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.405675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.126541 (E_RNA) where: Base-Base interactions energy: -986.744 where: short stacking energy: -408.482 Base-Backbone interact. energy: 1.777 local terms energy: -460.159596 where: bonds (distance) C4'-P energy: -88.320 bonds (distance) P-C4' energy: -92.463 flat angles C4'-P-C4' energy: -105.422 flat angles P-C4'-P energy: -59.851 tors. eta vs tors. theta energy: -114.104 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2114.671322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.671322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.439904 (E_RNA) where: Base-Base interactions energy: -1447.305 where: short stacking energy: -589.083 Base-Backbone interact. energy: -4.146 local terms energy: -674.988401 where: bonds (distance) C4'-P energy: -125.758 bonds (distance) P-C4' energy: -121.974 flat angles C4'-P-C4' energy: -146.926 flat angles P-C4'-P energy: -97.629 tors. eta vs tors. theta energy: -182.702 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2100.014259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.014259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.229547 (E_RNA) where: Base-Base interactions energy: -1435.086 where: short stacking energy: -584.738 Base-Backbone interact. energy: -2.119 local terms energy: -666.024909 where: bonds (distance) C4'-P energy: -120.798 bonds (distance) P-C4' energy: -126.238 flat angles C4'-P-C4' energy: -129.980 flat angles P-C4'-P energy: -101.364 tors. eta vs tors. theta energy: -187.645 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2023.000981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.000981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.213445 (E_RNA) where: Base-Base interactions energy: -1400.682 where: short stacking energy: -566.844 Base-Backbone interact. energy: -0.444 local terms energy: -629.087127 where: bonds (distance) C4'-P energy: -119.032 bonds (distance) P-C4' energy: -113.479 flat angles C4'-P-C4' energy: -140.920 flat angles P-C4'-P energy: -84.949 tors. eta vs tors. theta energy: -170.707 Dist. restrs. and SS energy: 7.212 (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: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1921.016807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.016807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.477976 (E_RNA) where: Base-Base interactions energy: -1327.734 where: short stacking energy: -554.073 Base-Backbone interact. energy: 1.970 local terms energy: -596.713860 where: bonds (distance) C4'-P energy: -109.193 bonds (distance) P-C4' energy: -106.998 flat angles C4'-P-C4' energy: -131.907 flat angles P-C4'-P energy: -89.224 tors. eta vs tors. theta energy: -159.392 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1853.285697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.285697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.055678 (E_RNA) where: Base-Base interactions energy: -1263.724 where: short stacking energy: -509.776 Base-Backbone interact. energy: -1.607 local terms energy: -596.723972 where: bonds (distance) C4'-P energy: -113.298 bonds (distance) P-C4' energy: -108.227 flat angles C4'-P-C4' energy: -125.727 flat angles P-C4'-P energy: -93.573 tors. eta vs tors. theta energy: -155.899 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1728.458986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.458986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.871441 (E_RNA) where: Base-Base interactions energy: -1193.973 where: short stacking energy: -502.542 Base-Backbone interact. energy: 1.951 local terms energy: -542.849546 where: bonds (distance) C4'-P energy: -104.837 bonds (distance) P-C4' energy: -102.590 flat angles C4'-P-C4' energy: -114.324 flat angles P-C4'-P energy: -74.790 tors. eta vs tors. theta energy: -146.309 Dist. restrs. and SS energy: 6.412 (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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1679.947549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.947549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.357439 (E_RNA) where: Base-Base interactions energy: -1152.952 where: short stacking energy: -486.630 Base-Backbone interact. energy: -3.526 local terms energy: -529.878978 where: bonds (distance) C4'-P energy: -92.239 bonds (distance) P-C4' energy: -108.145 flat angles C4'-P-C4' energy: -112.191 flat angles P-C4'-P energy: -73.473 tors. eta vs tors. theta energy: -143.831 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1558.335378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.335378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.492470 (E_RNA) where: Base-Base interactions energy: -1057.277 where: short stacking energy: -440.748 Base-Backbone interact. energy: -1.460 local terms energy: -515.754790 where: bonds (distance) C4'-P energy: -108.857 bonds (distance) P-C4' energy: -102.422 flat angles C4'-P-C4' energy: -111.862 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -129.900 Dist. restrs. and SS energy: 16.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1566.437524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.437524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.667674 (E_RNA) where: Base-Base interactions energy: -1071.213 where: short stacking energy: -441.787 Base-Backbone interact. energy: -0.060 local terms energy: -506.394402 where: bonds (distance) C4'-P energy: -88.152 bonds (distance) P-C4' energy: -108.880 flat angles C4'-P-C4' energy: -105.032 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -136.505 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1421.003407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.003407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.217148 (E_RNA) where: Base-Base interactions energy: -970.862 where: short stacking energy: -399.595 Base-Backbone interact. energy: -1.500 local terms energy: -460.855114 where: bonds (distance) C4'-P energy: -95.439 bonds (distance) P-C4' energy: -93.898 flat angles C4'-P-C4' energy: -108.678 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -105.893 Dist. restrs. and SS energy: 12.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2110.362628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.362628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.470943 (E_RNA) where: Base-Base interactions energy: -1418.753 where: short stacking energy: -603.084 Base-Backbone interact. energy: -3.174 local terms energy: -691.543832 where: bonds (distance) C4'-P energy: -129.034 bonds (distance) P-C4' energy: -131.545 flat angles C4'-P-C4' energy: -139.939 flat angles P-C4'-P energy: -89.115 tors. eta vs tors. theta energy: -201.911 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2068.959820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.959820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.072679 (E_RNA) where: Base-Base interactions energy: -1442.007 where: short stacking energy: -578.928 Base-Backbone interact. energy: -1.724 local terms energy: -636.341852 where: bonds (distance) C4'-P energy: -107.443 bonds (distance) P-C4' energy: -115.135 flat angles C4'-P-C4' energy: -143.375 flat angles P-C4'-P energy: -89.670 tors. eta vs tors. theta energy: -180.719 Dist. restrs. and SS energy: 11.113 (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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2027.105799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.105799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.466013 (E_RNA) where: Base-Base interactions energy: -1397.817 where: short stacking energy: -593.023 Base-Backbone interact. energy: -2.352 local terms energy: -635.297516 where: bonds (distance) C4'-P energy: -127.223 bonds (distance) P-C4' energy: -112.222 flat angles C4'-P-C4' energy: -129.689 flat angles P-C4'-P energy: -80.772 tors. eta vs tors. theta energy: -185.392 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1913.830590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.830590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.220802 (E_RNA) where: Base-Base interactions energy: -1314.546 where: short stacking energy: -559.892 Base-Backbone interact. energy: -2.453 local terms energy: -601.221776 where: bonds (distance) C4'-P energy: -106.206 bonds (distance) P-C4' energy: -96.050 flat angles C4'-P-C4' energy: -140.588 flat angles P-C4'-P energy: -86.782 tors. eta vs tors. theta energy: -171.595 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1804.947203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.947203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.890573 (E_RNA) where: Base-Base interactions energy: -1206.111 where: short stacking energy: -528.376 Base-Backbone interact. energy: -0.434 local terms energy: -608.345305 where: bonds (distance) C4'-P energy: -105.736 bonds (distance) P-C4' energy: -119.996 flat angles C4'-P-C4' energy: -128.176 flat angles P-C4'-P energy: -86.476 tors. eta vs tors. theta energy: -167.961 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1738.946001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.422376 (E_RNA) where: Base-Base interactions energy: -1178.281 where: short stacking energy: -479.091 Base-Backbone interact. energy: -2.759 local terms energy: -564.382905 where: bonds (distance) C4'-P energy: -120.141 bonds (distance) P-C4' energy: -104.263 flat angles C4'-P-C4' energy: -125.880 flat angles P-C4'-P energy: -62.824 tors. eta vs tors. theta energy: -151.275 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1675.114076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.114076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.327569 (E_RNA) where: Base-Base interactions energy: -1153.004 where: short stacking energy: -473.570 Base-Backbone interact. energy: -2.799 local terms energy: -526.524464 where: bonds (distance) C4'-P energy: -85.156 bonds (distance) P-C4' energy: -112.585 flat angles C4'-P-C4' energy: -116.665 flat angles P-C4'-P energy: -73.330 tors. eta vs tors. theta energy: -138.788 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1557.883021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.883021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.386973 (E_RNA) where: Base-Base interactions energy: -1068.543 where: short stacking energy: -437.384 Base-Backbone interact. energy: -2.110 local terms energy: -493.733798 where: bonds (distance) C4'-P energy: -101.713 bonds (distance) P-C4' energy: -93.832 flat angles C4'-P-C4' energy: -107.303 flat angles P-C4'-P energy: -58.422 tors. eta vs tors. theta energy: -132.464 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1602.209659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.209659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.431905 (E_RNA) where: Base-Base interactions energy: -1078.590 where: short stacking energy: -460.784 Base-Backbone interact. energy: 0.632 local terms energy: -533.474127 where: bonds (distance) C4'-P energy: -102.752 bonds (distance) P-C4' energy: -106.122 flat angles C4'-P-C4' energy: -104.921 flat angles P-C4'-P energy: -70.613 tors. eta vs tors. theta energy: -149.066 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: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1407.890769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.890769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.337458 (E_RNA) where: Base-Base interactions energy: -962.206 where: short stacking energy: -383.556 Base-Backbone interact. energy: 0.627 local terms energy: -455.757597 where: bonds (distance) C4'-P energy: -83.840 bonds (distance) P-C4' energy: -100.670 flat angles C4'-P-C4' energy: -96.790 flat angles P-C4'-P energy: -68.046 tors. eta vs tors. theta energy: -106.411 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2140.816424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.816424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.391677 (E_RNA) where: Base-Base interactions energy: -1456.624 where: short stacking energy: -602.348 Base-Backbone interact. energy: -4.043 local terms energy: -682.724118 where: bonds (distance) C4'-P energy: -128.717 bonds (distance) P-C4' energy: -126.566 flat angles C4'-P-C4' energy: -145.758 flat angles P-C4'-P energy: -94.347 tors. eta vs tors. theta energy: -187.336 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2066.111504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.111504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.493114 (E_RNA) where: Base-Base interactions energy: -1440.550 where: short stacking energy: -579.481 Base-Backbone interact. energy: -0.403 local terms energy: -635.539588 where: bonds (distance) C4'-P energy: -116.281 bonds (distance) P-C4' energy: -113.488 flat angles C4'-P-C4' energy: -137.092 flat angles P-C4'-P energy: -94.837 tors. eta vs tors. theta energy: -173.841 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2023.415713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.415713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.043041 (E_RNA) where: Base-Base interactions energy: -1397.787 where: short stacking energy: -586.310 Base-Backbone interact. energy: -1.803 local terms energy: -632.453666 where: bonds (distance) C4'-P energy: -122.182 bonds (distance) P-C4' energy: -117.435 flat angles C4'-P-C4' energy: -140.492 flat angles P-C4'-P energy: -67.481 tors. eta vs tors. theta energy: -184.863 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1973.778010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.778010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.573197 (E_RNA) where: Base-Base interactions energy: -1365.952 where: short stacking energy: -570.950 Base-Backbone interact. energy: -3.361 local terms energy: -606.259783 where: bonds (distance) C4'-P energy: -109.583 bonds (distance) P-C4' energy: -107.119 flat angles C4'-P-C4' energy: -121.160 flat angles P-C4'-P energy: -84.390 tors. eta vs tors. theta energy: -184.008 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1787.236640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.236640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.913303 (E_RNA) where: Base-Base interactions energy: -1227.996 where: short stacking energy: -518.567 Base-Backbone interact. energy: -0.304 local terms energy: -570.612875 where: bonds (distance) C4'-P energy: -103.767 bonds (distance) P-C4' energy: -112.132 flat angles C4'-P-C4' energy: -128.822 flat angles P-C4'-P energy: -64.199 tors. eta vs tors. theta energy: -161.693 Dist. restrs. and SS energy: 11.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1760.915640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.915640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.263273 (E_RNA) where: Base-Base interactions energy: -1200.367 where: short stacking energy: -506.433 Base-Backbone interact. energy: 0.832 local terms energy: -568.728937 where: bonds (distance) C4'-P energy: -102.893 bonds (distance) P-C4' energy: -99.140 flat angles C4'-P-C4' energy: -138.078 flat angles P-C4'-P energy: -83.863 tors. eta vs tors. theta energy: -144.754 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1703.537748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.537748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.376516 (E_RNA) where: Base-Base interactions energy: -1165.554 where: short stacking energy: -480.787 Base-Backbone interact. energy: 0.498 local terms energy: -547.320949 where: bonds (distance) C4'-P energy: -94.498 bonds (distance) P-C4' energy: -122.914 flat angles C4'-P-C4' energy: -112.049 flat angles P-C4'-P energy: -70.090 tors. eta vs tors. theta energy: -147.770 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1660.744803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.744803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.211271 (E_RNA) where: Base-Base interactions energy: -1129.226 where: short stacking energy: -480.296 Base-Backbone interact. energy: -1.291 local terms energy: -540.694776 where: bonds (distance) C4'-P energy: -93.110 bonds (distance) P-C4' energy: -106.776 flat angles C4'-P-C4' energy: -116.387 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -159.126 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1525.886435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.886435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.004503 (E_RNA) where: Base-Base interactions energy: -1037.746 where: short stacking energy: -423.898 Base-Backbone interact. energy: 1.177 local terms energy: -501.435496 where: bonds (distance) C4'-P energy: -104.331 bonds (distance) P-C4' energy: -94.322 flat angles C4'-P-C4' energy: -100.998 flat angles P-C4'-P energy: -57.231 tors. eta vs tors. theta energy: -144.552 Dist. restrs. and SS energy: 12.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1411.899073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.899073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.650146 (E_RNA) where: Base-Base interactions energy: -961.303 where: short stacking energy: -404.381 Base-Backbone interact. energy: -1.607 local terms energy: -463.740624 where: bonds (distance) C4'-P energy: -104.163 bonds (distance) P-C4' energy: -85.846 flat angles C4'-P-C4' energy: -107.226 flat angles P-C4'-P energy: -60.075 tors. eta vs tors. theta energy: -106.430 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: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2137.171593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.171593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.292429 (E_RNA) where: Base-Base interactions energy: -1471.081 where: short stacking energy: -614.350 Base-Backbone interact. energy: -5.104 local terms energy: -664.107707 where: bonds (distance) C4'-P energy: -125.087 bonds (distance) P-C4' energy: -121.063 flat angles C4'-P-C4' energy: -136.361 flat angles P-C4'-P energy: -94.042 tors. eta vs tors. theta energy: -187.554 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2068.216575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.216575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.978002 (E_RNA) where: Base-Base interactions energy: -1401.769 where: short stacking energy: -564.196 Base-Backbone interact. energy: -1.801 local terms energy: -670.407267 where: bonds (distance) C4'-P energy: -125.940 bonds (distance) P-C4' energy: -128.613 flat angles C4'-P-C4' energy: -150.594 flat angles P-C4'-P energy: -84.530 tors. eta vs tors. theta energy: -180.730 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2019.420487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.420487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.927951 (E_RNA) where: Base-Base interactions energy: -1394.483 where: short stacking energy: -575.666 Base-Backbone interact. energy: -3.412 local terms energy: -624.033118 where: bonds (distance) C4'-P energy: -114.774 bonds (distance) P-C4' energy: -108.025 flat angles C4'-P-C4' energy: -137.904 flat angles P-C4'-P energy: -74.066 tors. eta vs tors. theta energy: -189.265 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1955.716082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.716082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.352842 (E_RNA) where: Base-Base interactions energy: -1348.775 where: short stacking energy: -542.267 Base-Backbone interact. energy: -0.423 local terms energy: -614.155215 where: bonds (distance) C4'-P energy: -118.344 bonds (distance) P-C4' energy: -99.812 flat angles C4'-P-C4' energy: -129.934 flat angles P-C4'-P energy: -94.817 tors. eta vs tors. theta energy: -171.248 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1791.289153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.289153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.454712 (E_RNA) where: Base-Base interactions energy: -1208.738 where: short stacking energy: -494.575 Base-Backbone interact. energy: -2.340 local terms energy: -588.375994 where: bonds (distance) C4'-P energy: -116.055 bonds (distance) P-C4' energy: -121.693 flat angles C4'-P-C4' energy: -124.812 flat angles P-C4'-P energy: -75.561 tors. eta vs tors. theta energy: -150.256 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1759.257447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.257447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.333125 (E_RNA) where: Base-Base interactions energy: -1190.466 where: short stacking energy: -520.003 Base-Backbone interact. energy: 0.232 local terms energy: -577.098822 where: bonds (distance) C4'-P energy: -96.100 bonds (distance) P-C4' energy: -106.219 flat angles C4'-P-C4' energy: -128.814 flat angles P-C4'-P energy: -85.442 tors. eta vs tors. theta energy: -160.524 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1726.165158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.165158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.557297 (E_RNA) where: Base-Base interactions energy: -1188.105 where: short stacking energy: -497.117 Base-Backbone interact. energy: -1.988 local terms energy: -542.463735 where: bonds (distance) C4'-P energy: -97.175 bonds (distance) P-C4' energy: -104.425 flat angles C4'-P-C4' energy: -110.153 flat angles P-C4'-P energy: -76.348 tors. eta vs tors. theta energy: -154.363 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: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1660.802045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.802045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.021532 (E_RNA) where: Base-Base interactions energy: -1137.439 where: short stacking energy: -481.675 Base-Backbone interact. energy: 0.749 local terms energy: -532.332068 where: bonds (distance) C4'-P energy: -93.936 bonds (distance) P-C4' energy: -94.627 flat angles C4'-P-C4' energy: -118.778 flat angles P-C4'-P energy: -78.300 tors. eta vs tors. theta energy: -146.691 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1547.962512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.962512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.586881 (E_RNA) where: Base-Base interactions energy: -1067.180 where: short stacking energy: -433.472 Base-Backbone interact. energy: 0.838 local terms energy: -498.244919 where: bonds (distance) C4'-P energy: -98.366 bonds (distance) P-C4' energy: -106.564 flat angles C4'-P-C4' energy: -103.770 flat angles P-C4'-P energy: -68.690 tors. eta vs tors. theta energy: -120.856 Dist. restrs. and SS energy: 16.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1362.467527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.467527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.471376 (E_RNA) where: Base-Base interactions energy: -906.751 where: short stacking energy: -366.762 Base-Backbone interact. energy: -1.795 local terms energy: -469.926047 where: bonds (distance) C4'-P energy: -93.531 bonds (distance) P-C4' energy: -97.505 flat angles C4'-P-C4' energy: -104.934 flat angles P-C4'-P energy: -67.341 tors. eta vs tors. theta energy: -106.615 Dist. restrs. and SS energy: 16.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2113.701620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.701620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.561951 (E_RNA) where: Base-Base interactions energy: -1468.362 where: short stacking energy: -601.792 Base-Backbone interact. energy: -6.190 local terms energy: -643.010407 where: bonds (distance) C4'-P energy: -118.328 bonds (distance) P-C4' energy: -122.862 flat angles C4'-P-C4' energy: -136.776 flat angles P-C4'-P energy: -83.670 tors. eta vs tors. theta energy: -181.374 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2082.170621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.170621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.332315 (E_RNA) where: Base-Base interactions energy: -1425.122 where: short stacking energy: -588.394 Base-Backbone interact. energy: 4.967 local terms energy: -666.177299 where: bonds (distance) C4'-P energy: -128.644 bonds (distance) P-C4' energy: -126.153 flat angles C4'-P-C4' energy: -136.381 flat angles P-C4'-P energy: -87.407 tors. eta vs tors. theta energy: -187.592 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2011.759976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.759976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.545424 (E_RNA) where: Base-Base interactions energy: -1361.997 where: short stacking energy: -576.021 Base-Backbone interact. energy: -3.025 local terms energy: -651.523229 where: bonds (distance) C4'-P energy: -116.117 bonds (distance) P-C4' energy: -126.179 flat angles C4'-P-C4' energy: -136.437 flat angles P-C4'-P energy: -88.566 tors. eta vs tors. theta energy: -184.224 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1908.549385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.549385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.708062 (E_RNA) where: Base-Base interactions energy: -1280.012 where: short stacking energy: -538.295 Base-Backbone interact. energy: -1.065 local terms energy: -635.631196 where: bonds (distance) C4'-P energy: -127.000 bonds (distance) P-C4' energy: -121.041 flat angles C4'-P-C4' energy: -131.451 flat angles P-C4'-P energy: -78.814 tors. eta vs tors. theta energy: -177.325 Dist. restrs. and SS energy: 8.159 (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: 43 Temperature: 1.100000 Total energy: -1760.944694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.944694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.339699 (E_RNA) where: Base-Base interactions energy: -1214.995 where: short stacking energy: -496.630 Base-Backbone interact. energy: 0.638 local terms energy: -555.982649 where: bonds (distance) C4'-P energy: -98.296 bonds (distance) P-C4' energy: -111.809 flat angles C4'-P-C4' energy: -121.623 flat angles P-C4'-P energy: -66.720 tors. eta vs tors. theta energy: -157.535 Dist. restrs. and SS energy: 9.395 (S_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: 43 Temperature: 1.150000 Total energy: -1744.214294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.214294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.093652 (E_RNA) where: Base-Base interactions energy: -1183.746 where: short stacking energy: -508.433 Base-Backbone interact. energy: -2.965 local terms energy: -565.383346 where: bonds (distance) C4'-P energy: -110.819 bonds (distance) P-C4' energy: -102.111 flat angles C4'-P-C4' energy: -127.406 flat angles P-C4'-P energy: -68.221 tors. eta vs tors. theta energy: -156.826 Dist. restrs. and SS energy: 7.879 (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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1754.672284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.672284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.044613 (E_RNA) where: Base-Base interactions energy: -1195.211 where: short stacking energy: -506.186 Base-Backbone interact. energy: 0.361 local terms energy: -567.194644 where: bonds (distance) C4'-P energy: -119.879 bonds (distance) P-C4' energy: -102.491 flat angles C4'-P-C4' energy: -116.936 flat angles P-C4'-P energy: -74.790 tors. eta vs tors. theta energy: -153.098 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1663.121846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.121846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.417003 (E_RNA) where: Base-Base interactions energy: -1152.442 where: short stacking energy: -481.137 Base-Backbone interact. energy: -1.854 local terms energy: -520.121042 where: bonds (distance) C4'-P energy: -90.485 bonds (distance) P-C4' energy: -94.326 flat angles C4'-P-C4' energy: -113.899 flat angles P-C4'-P energy: -70.809 tors. eta vs tors. theta energy: -150.603 Dist. restrs. and SS energy: 11.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1532.365258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.365258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.906277 (E_RNA) where: Base-Base interactions energy: -1026.384 where: short stacking energy: -406.746 Base-Backbone interact. energy: -1.666 local terms energy: -507.855996 where: bonds (distance) C4'-P energy: -91.432 bonds (distance) P-C4' energy: -115.702 flat angles C4'-P-C4' energy: -117.078 flat angles P-C4'-P energy: -73.808 tors. eta vs tors. theta energy: -109.836 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1411.744988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.744988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.724202 (E_RNA) where: Base-Base interactions energy: -921.210 where: short stacking energy: -366.732 Base-Backbone interact. energy: -1.898 local terms energy: -496.615414 where: bonds (distance) C4'-P energy: -115.746 bonds (distance) P-C4' energy: -101.556 flat angles C4'-P-C4' energy: -107.783 flat angles P-C4'-P energy: -74.167 tors. eta vs tors. theta energy: -97.364 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2171.298631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.298631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.742208 (E_RNA) where: Base-Base interactions energy: -1492.759 where: short stacking energy: -635.307 Base-Backbone interact. energy: -0.945 local terms energy: -681.037936 where: bonds (distance) C4'-P energy: -119.972 bonds (distance) P-C4' energy: -113.855 flat angles C4'-P-C4' energy: -149.274 flat angles P-C4'-P energy: -96.507 tors. eta vs tors. theta energy: -201.430 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2070.526987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.526987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.704833 (E_RNA) where: Base-Base interactions energy: -1410.895 where: short stacking energy: -592.822 Base-Backbone interact. energy: -1.808 local terms energy: -660.001532 where: bonds (distance) C4'-P energy: -116.840 bonds (distance) P-C4' energy: -124.777 flat angles C4'-P-C4' energy: -141.833 flat angles P-C4'-P energy: -89.989 tors. eta vs tors. theta energy: -186.563 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2004.230614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.230614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.832067 (E_RNA) where: Base-Base interactions energy: -1373.343 where: short stacking energy: -563.997 Base-Backbone interact. energy: -1.005 local terms energy: -636.484222 where: bonds (distance) C4'-P energy: -119.901 bonds (distance) P-C4' energy: -129.016 flat angles C4'-P-C4' energy: -137.129 flat angles P-C4'-P energy: -79.693 tors. eta vs tors. theta energy: -170.745 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1912.229483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.229483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.130528 (E_RNA) where: Base-Base interactions energy: -1299.765 where: short stacking energy: -549.497 Base-Backbone interact. energy: 1.890 local terms energy: -620.255134 where: bonds (distance) C4'-P energy: -131.346 bonds (distance) P-C4' energy: -99.479 flat angles C4'-P-C4' energy: -129.072 flat angles P-C4'-P energy: -99.041 tors. eta vs tors. theta energy: -161.316 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1772.459947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.459947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.540935 (E_RNA) where: Base-Base interactions energy: -1224.103 where: short stacking energy: -501.358 Base-Backbone interact. energy: -0.582 local terms energy: -555.855724 where: bonds (distance) C4'-P energy: -106.578 bonds (distance) P-C4' energy: -104.425 flat angles C4'-P-C4' energy: -128.907 flat angles P-C4'-P energy: -62.087 tors. eta vs tors. theta energy: -153.858 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1780.696743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.696743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.407600 (E_RNA) where: Base-Base interactions energy: -1215.604 where: short stacking energy: -511.726 Base-Backbone interact. energy: -1.098 local terms energy: -575.705793 where: bonds (distance) C4'-P energy: -116.079 bonds (distance) P-C4' energy: -104.593 flat angles C4'-P-C4' energy: -111.761 flat angles P-C4'-P energy: -83.424 tors. eta vs tors. theta energy: -159.850 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1752.573562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.573562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.533237 (E_RNA) where: Base-Base interactions energy: -1209.140 where: short stacking energy: -511.677 Base-Backbone interact. energy: -3.079 local terms energy: -550.313762 where: bonds (distance) C4'-P energy: -103.097 bonds (distance) P-C4' energy: -105.739 flat angles C4'-P-C4' energy: -113.765 flat angles P-C4'-P energy: -77.670 tors. eta vs tors. theta energy: -150.043 Dist. restrs. and SS energy: 9.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1656.422138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.422138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.103497 (E_RNA) where: Base-Base interactions energy: -1126.112 where: short stacking energy: -462.499 Base-Backbone interact. energy: -2.984 local terms energy: -536.007720 where: bonds (distance) C4'-P energy: -106.840 bonds (distance) P-C4' energy: -95.447 flat angles C4'-P-C4' energy: -117.651 flat angles P-C4'-P energy: -79.659 tors. eta vs tors. theta energy: -136.410 Dist. restrs. and SS energy: 8.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1493.169071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.169071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.637442 (E_RNA) where: Base-Base interactions energy: -1004.701 where: short stacking energy: -427.719 Base-Backbone interact. energy: 2.358 local terms energy: -496.294425 where: bonds (distance) C4'-P energy: -85.583 bonds (distance) P-C4' energy: -118.835 flat angles C4'-P-C4' energy: -98.435 flat angles P-C4'-P energy: -73.600 tors. eta vs tors. theta energy: -119.842 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1386.880592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.880592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.855544 (E_RNA) where: Base-Base interactions energy: -923.020 where: short stacking energy: -390.677 Base-Backbone interact. energy: 3.940 local terms energy: -485.775823 where: bonds (distance) C4'-P energy: -98.168 bonds (distance) P-C4' energy: -103.812 flat angles C4'-P-C4' energy: -100.289 flat angles P-C4'-P energy: -69.019 tors. eta vs tors. theta energy: -114.488 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: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2118.644637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.644637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.754207 (E_RNA) where: Base-Base interactions energy: -1451.857 where: short stacking energy: -596.443 Base-Backbone interact. energy: 0.537 local terms energy: -672.434745 where: bonds (distance) C4'-P energy: -124.555 bonds (distance) P-C4' energy: -132.271 flat angles C4'-P-C4' energy: -140.464 flat angles P-C4'-P energy: -93.172 tors. eta vs tors. theta energy: -181.973 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2061.166713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.166713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.619605 (E_RNA) where: Base-Base interactions energy: -1412.180 where: short stacking energy: -613.294 Base-Backbone interact. energy: -1.932 local terms energy: -650.508155 where: bonds (distance) C4'-P energy: -117.333 bonds (distance) P-C4' energy: -110.016 flat angles C4'-P-C4' energy: -138.693 flat angles P-C4'-P energy: -95.659 tors. eta vs tors. theta energy: -188.808 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2028.320931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.320931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.903855 (E_RNA) where: Base-Base interactions energy: -1387.691 where: short stacking energy: -548.881 Base-Backbone interact. energy: -3.148 local terms energy: -645.064492 where: bonds (distance) C4'-P energy: -122.808 bonds (distance) P-C4' energy: -124.740 flat angles C4'-P-C4' energy: -147.083 flat angles P-C4'-P energy: -80.029 tors. eta vs tors. theta energy: -170.404 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1875.695011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.695011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.906984 (E_RNA) where: Base-Base interactions energy: -1298.218 where: short stacking energy: -530.628 Base-Backbone interact. energy: 7.203 local terms energy: -592.891928 where: bonds (distance) C4'-P energy: -120.330 bonds (distance) P-C4' energy: -110.490 flat angles C4'-P-C4' energy: -125.796 flat angles P-C4'-P energy: -65.555 tors. eta vs tors. theta energy: -170.721 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1816.871397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.871397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.313831 (E_RNA) where: Base-Base interactions energy: -1244.726 where: short stacking energy: -527.732 Base-Backbone interact. energy: 0.477 local terms energy: -580.065280 where: bonds (distance) C4'-P energy: -116.522 bonds (distance) P-C4' energy: -101.877 flat angles C4'-P-C4' energy: -127.520 flat angles P-C4'-P energy: -83.053 tors. eta vs tors. theta energy: -151.094 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1766.674275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.674275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.901061 (E_RNA) where: Base-Base interactions energy: -1191.705 where: short stacking energy: -519.723 Base-Backbone interact. energy: -1.309 local terms energy: -580.887283 where: bonds (distance) C4'-P energy: -105.679 bonds (distance) P-C4' energy: -108.138 flat angles C4'-P-C4' energy: -132.265 flat angles P-C4'-P energy: -79.479 tors. eta vs tors. theta energy: -155.326 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1717.422697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.422697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.016100 (E_RNA) where: Base-Base interactions energy: -1164.040 where: short stacking energy: -489.431 Base-Backbone interact. energy: -2.185 local terms energy: -555.790236 where: bonds (distance) C4'-P energy: -94.129 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -119.932 flat angles P-C4'-P energy: -91.720 tors. eta vs tors. theta energy: -147.982 Dist. restrs. and SS energy: 4.593 (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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1544.009388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.009388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.414896 (E_RNA) where: Base-Base interactions energy: -1070.903 where: short stacking energy: -446.038 Base-Backbone interact. energy: 3.270 local terms energy: -489.781775 where: bonds (distance) C4'-P energy: -95.746 bonds (distance) P-C4' energy: -82.035 flat angles C4'-P-C4' energy: -129.856 flat angles P-C4'-P energy: -70.553 tors. eta vs tors. theta energy: -111.592 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1588.630589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.630589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.855746 (E_RNA) where: Base-Base interactions energy: -1103.711 where: short stacking energy: -463.933 Base-Backbone interact. energy: 2.499 local terms energy: -502.644373 where: bonds (distance) C4'-P energy: -101.425 bonds (distance) P-C4' energy: -102.716 flat angles C4'-P-C4' energy: -107.426 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -127.021 Dist. restrs. and SS energy: 15.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1435.802540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.802540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.894153 (E_RNA) where: Base-Base interactions energy: -954.035 where: short stacking energy: -389.341 Base-Backbone interact. energy: -1.845 local terms energy: -492.014606 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -113.250 flat angles C4'-P-C4' energy: -100.825 flat angles P-C4'-P energy: -61.922 tors. eta vs tors. theta energy: -113.712 Dist. restrs. and SS energy: 12.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2100.679221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.679221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.932641 (E_RNA) where: Base-Base interactions energy: -1444.061 where: short stacking energy: -607.442 Base-Backbone interact. energy: -5.153 local terms energy: -655.718976 where: bonds (distance) C4'-P energy: -120.675 bonds (distance) P-C4' energy: -122.982 flat angles C4'-P-C4' energy: -134.633 flat angles P-C4'-P energy: -88.755 tors. eta vs tors. theta energy: -188.674 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2085.515237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.515237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.283256 (E_RNA) where: Base-Base interactions energy: -1433.846 where: short stacking energy: -612.378 Base-Backbone interact. energy: -4.299 local terms energy: -650.138756 where: bonds (distance) C4'-P energy: -111.522 bonds (distance) P-C4' energy: -117.661 flat angles C4'-P-C4' energy: -146.531 flat angles P-C4'-P energy: -89.524 tors. eta vs tors. theta energy: -184.900 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2020.525267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.525267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.513749 (E_RNA) where: Base-Base interactions energy: -1393.644 where: short stacking energy: -579.479 Base-Backbone interact. energy: -0.260 local terms energy: -636.610169 where: bonds (distance) C4'-P energy: -118.169 bonds (distance) P-C4' energy: -112.403 flat angles C4'-P-C4' energy: -129.001 flat angles P-C4'-P energy: -101.440 tors. eta vs tors. theta energy: -175.597 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1893.374785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.374785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.484828 (E_RNA) where: Base-Base interactions energy: -1285.585 where: short stacking energy: -531.741 Base-Backbone interact. energy: -0.727 local terms energy: -614.172420 where: bonds (distance) C4'-P energy: -110.421 bonds (distance) P-C4' energy: -123.074 flat angles C4'-P-C4' energy: -134.126 flat angles P-C4'-P energy: -77.603 tors. eta vs tors. theta energy: -168.949 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1801.598308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.598308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.447430 (E_RNA) where: Base-Base interactions energy: -1218.717 where: short stacking energy: -484.986 Base-Backbone interact. energy: -3.812 local terms energy: -587.917692 where: bonds (distance) C4'-P energy: -123.871 bonds (distance) P-C4' energy: -98.149 flat angles C4'-P-C4' energy: -129.761 flat angles P-C4'-P energy: -87.015 tors. eta vs tors. theta energy: -149.122 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1753.100497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.100497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.495871 (E_RNA) where: Base-Base interactions energy: -1184.774 where: short stacking energy: -494.065 Base-Backbone interact. energy: 3.026 local terms energy: -575.748102 where: bonds (distance) C4'-P energy: -110.079 bonds (distance) P-C4' energy: -88.588 flat angles C4'-P-C4' energy: -136.527 flat angles P-C4'-P energy: -82.755 tors. eta vs tors. theta energy: -157.800 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1662.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.797287 (E_RNA) where: Base-Base interactions energy: -1173.032 where: short stacking energy: -462.380 Base-Backbone interact. energy: -2.555 local terms energy: -492.210865 where: bonds (distance) C4'-P energy: -83.599 bonds (distance) P-C4' energy: -98.220 flat angles C4'-P-C4' energy: -106.077 flat angles P-C4'-P energy: -63.375 tors. eta vs tors. theta energy: -140.940 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1566.917812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.917812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.436459 (E_RNA) where: Base-Base interactions energy: -1047.859 where: short stacking energy: -437.380 Base-Backbone interact. energy: -3.618 local terms energy: -522.958988 where: bonds (distance) C4'-P energy: -105.427 bonds (distance) P-C4' energy: -116.660 flat angles C4'-P-C4' energy: -105.140 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -119.462 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1561.369042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.369042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.604815 (E_RNA) where: Base-Base interactions energy: -1054.424 where: short stacking energy: -432.385 Base-Backbone interact. energy: 0.846 local terms energy: -521.026970 where: bonds (distance) C4'-P energy: -92.262 bonds (distance) P-C4' energy: -110.854 flat angles C4'-P-C4' energy: -106.375 flat angles P-C4'-P energy: -83.415 tors. eta vs tors. theta energy: -128.121 Dist. restrs. and SS energy: 13.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1384.212682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.212682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.895614 (E_RNA) where: Base-Base interactions energy: -931.861 where: short stacking energy: -378.519 Base-Backbone interact. energy: -2.907 local terms energy: -459.127984 where: bonds (distance) C4'-P energy: -101.024 bonds (distance) P-C4' energy: -113.908 flat angles C4'-P-C4' energy: -93.495 flat angles P-C4'-P energy: -54.538 tors. eta vs tors. theta energy: -96.163 Dist. restrs. and SS energy: 9.683 (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: 47 Temperature: 0.900000 Total energy: -2168.075567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.075567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.036944 (E_RNA) where: Base-Base interactions energy: -1484.960 where: short stacking energy: -623.272 Base-Backbone interact. energy: -0.422 local terms energy: -687.654969 where: bonds (distance) C4'-P energy: -114.785 bonds (distance) P-C4' energy: -138.564 flat angles C4'-P-C4' energy: -140.861 flat angles P-C4'-P energy: -100.208 tors. eta vs tors. theta energy: -193.236 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2082.227771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.227771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.428474 (E_RNA) where: Base-Base interactions energy: -1417.816 where: short stacking energy: -579.602 Base-Backbone interact. energy: -1.117 local terms energy: -666.495136 where: bonds (distance) C4'-P energy: -126.229 bonds (distance) P-C4' energy: -119.937 flat angles C4'-P-C4' energy: -144.873 flat angles P-C4'-P energy: -97.465 tors. eta vs tors. theta energy: -177.991 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2010.324679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.324679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.517848 (E_RNA) where: Base-Base interactions energy: -1399.597 where: short stacking energy: -576.792 Base-Backbone interact. energy: -3.501 local terms energy: -613.419366 where: bonds (distance) C4'-P energy: -107.596 bonds (distance) P-C4' energy: -111.109 flat angles C4'-P-C4' energy: -135.653 flat angles P-C4'-P energy: -84.595 tors. eta vs tors. theta energy: -174.466 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1906.291792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.291792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.953960 (E_RNA) where: Base-Base interactions energy: -1319.221 where: short stacking energy: -537.146 Base-Backbone interact. energy: -3.060 local terms energy: -589.672305 where: bonds (distance) C4'-P energy: -113.476 bonds (distance) P-C4' energy: -102.752 flat angles C4'-P-C4' energy: -128.476 flat angles P-C4'-P energy: -75.030 tors. eta vs tors. theta energy: -169.939 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1825.636211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.636211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.781970 (E_RNA) where: Base-Base interactions energy: -1235.340 where: short stacking energy: -522.271 Base-Backbone interact. energy: -1.017 local terms energy: -598.425466 where: bonds (distance) C4'-P energy: -108.028 bonds (distance) P-C4' energy: -111.511 flat angles C4'-P-C4' energy: -121.727 flat angles P-C4'-P energy: -85.480 tors. eta vs tors. theta energy: -171.679 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1797.744355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.744355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.919384 (E_RNA) where: Base-Base interactions energy: -1226.219 where: short stacking energy: -518.242 Base-Backbone interact. energy: -0.162 local terms energy: -576.537585 where: bonds (distance) C4'-P energy: -111.412 bonds (distance) P-C4' energy: -119.131 flat angles C4'-P-C4' energy: -112.374 flat angles P-C4'-P energy: -79.363 tors. eta vs tors. theta energy: -154.257 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1673.504794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.504794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.856719 (E_RNA) where: Base-Base interactions energy: -1154.063 where: short stacking energy: -472.428 Base-Backbone interact. energy: -1.654 local terms energy: -527.139490 where: bonds (distance) C4'-P energy: -82.969 bonds (distance) P-C4' energy: -107.397 flat angles C4'-P-C4' energy: -117.050 flat angles P-C4'-P energy: -69.062 tors. eta vs tors. theta energy: -150.663 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1618.921880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.921880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.883485 (E_RNA) where: Base-Base interactions energy: -1105.935 where: short stacking energy: -455.681 Base-Backbone interact. energy: -1.383 local terms energy: -517.565955 where: bonds (distance) C4'-P energy: -105.219 bonds (distance) P-C4' energy: -108.510 flat angles C4'-P-C4' energy: -96.373 flat angles P-C4'-P energy: -69.480 tors. eta vs tors. theta energy: -137.984 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1571.398964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.398964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.028152 (E_RNA) where: Base-Base interactions energy: -1066.112 where: short stacking energy: -443.223 Base-Backbone interact. energy: -2.995 local terms energy: -517.920516 where: bonds (distance) C4'-P energy: -87.203 bonds (distance) P-C4' energy: -116.541 flat angles C4'-P-C4' energy: -110.803 flat angles P-C4'-P energy: -71.848 tors. eta vs tors. theta energy: -131.525 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1423.727975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.727975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.611850 (E_RNA) where: Base-Base interactions energy: -949.445 where: short stacking energy: -387.618 Base-Backbone interact. energy: -0.005 local terms energy: -487.161806 where: bonds (distance) C4'-P energy: -74.373 bonds (distance) P-C4' energy: -108.849 flat angles C4'-P-C4' energy: -115.976 flat angles P-C4'-P energy: -71.933 tors. eta vs tors. theta energy: -116.030 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2167.215252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.215252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.523480 (E_RNA) where: Base-Base interactions energy: -1509.648 where: short stacking energy: -615.541 Base-Backbone interact. energy: -1.736 local terms energy: -660.139557 where: bonds (distance) C4'-P energy: -122.354 bonds (distance) P-C4' energy: -122.023 flat angles C4'-P-C4' energy: -135.604 flat angles P-C4'-P energy: -97.133 tors. eta vs tors. theta energy: -183.025 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2086.093548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.093548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.998473 (E_RNA) where: Base-Base interactions energy: -1447.974 where: short stacking energy: -613.560 Base-Backbone interact. energy: -5.337 local terms energy: -636.688266 where: bonds (distance) C4'-P energy: -124.127 bonds (distance) P-C4' energy: -115.534 flat angles C4'-P-C4' energy: -126.258 flat angles P-C4'-P energy: -83.315 tors. eta vs tors. theta energy: -187.455 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2013.686580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.686580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.505752 (E_RNA) where: Base-Base interactions energy: -1394.652 where: short stacking energy: -565.845 Base-Backbone interact. energy: -6.059 local terms energy: -617.794333 where: bonds (distance) C4'-P energy: -105.578 bonds (distance) P-C4' energy: -119.199 flat angles C4'-P-C4' energy: -134.492 flat angles P-C4'-P energy: -83.780 tors. eta vs tors. theta energy: -174.745 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1896.853916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.853916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.967687 (E_RNA) where: Base-Base interactions energy: -1285.508 where: short stacking energy: -543.995 Base-Backbone interact. energy: -2.364 local terms energy: -616.096037 where: bonds (distance) C4'-P energy: -116.033 bonds (distance) P-C4' energy: -112.127 flat angles C4'-P-C4' energy: -122.936 flat angles P-C4'-P energy: -92.248 tors. eta vs tors. theta energy: -172.752 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1804.100317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.100317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.009672 (E_RNA) where: Base-Base interactions energy: -1223.784 where: short stacking energy: -510.351 Base-Backbone interact. energy: 4.650 local terms energy: -596.875903 where: bonds (distance) C4'-P energy: -100.207 bonds (distance) P-C4' energy: -123.517 flat angles C4'-P-C4' energy: -132.915 flat angles P-C4'-P energy: -81.221 tors. eta vs tors. theta energy: -159.015 Dist. restrs. and SS energy: 11.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1785.390760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.390760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.629196 (E_RNA) where: Base-Base interactions energy: -1220.899 where: short stacking energy: -525.232 Base-Backbone interact. energy: 1.783 local terms energy: -572.512488 where: bonds (distance) C4'-P energy: -73.940 bonds (distance) P-C4' energy: -118.522 flat angles C4'-P-C4' energy: -133.044 flat angles P-C4'-P energy: -84.601 tors. eta vs tors. theta energy: -162.405 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1741.341230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.341230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.972825 (E_RNA) where: Base-Base interactions energy: -1177.955 where: short stacking energy: -523.082 Base-Backbone interact. energy: 1.595 local terms energy: -570.612742 where: bonds (distance) C4'-P energy: -111.201 bonds (distance) P-C4' energy: -103.423 flat angles C4'-P-C4' energy: -108.341 flat angles P-C4'-P energy: -78.305 tors. eta vs tors. theta energy: -169.342 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1538.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.222869 (E_RNA) where: Base-Base interactions energy: -1023.109 where: short stacking energy: -431.603 Base-Backbone interact. energy: -0.589 local terms energy: -524.524711 where: bonds (distance) C4'-P energy: -104.885 bonds (distance) P-C4' energy: -99.924 flat angles C4'-P-C4' energy: -117.166 flat angles P-C4'-P energy: -69.368 tors. eta vs tors. theta energy: -133.182 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1571.608060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.608060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.528833 (E_RNA) where: Base-Base interactions energy: -1066.480 where: short stacking energy: -455.582 Base-Backbone interact. energy: -1.803 local terms energy: -510.246015 where: bonds (distance) C4'-P energy: -85.948 bonds (distance) P-C4' energy: -103.967 flat angles C4'-P-C4' energy: -120.520 flat angles P-C4'-P energy: -72.802 tors. eta vs tors. theta energy: -127.009 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1434.211498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.211498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.262154 (E_RNA) where: Base-Base interactions energy: -1025.546 where: short stacking energy: -393.829 Base-Backbone interact. energy: -1.966 local terms energy: -418.749600 where: bonds (distance) C4'-P energy: -94.468 bonds (distance) P-C4' energy: -92.669 flat angles C4'-P-C4' energy: -84.960 flat angles P-C4'-P energy: -43.717 tors. eta vs tors. theta energy: -102.936 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: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2168.915551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.915551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.449887 (E_RNA) where: Base-Base interactions energy: -1478.662 where: short stacking energy: -606.683 Base-Backbone interact. energy: 3.501 local terms energy: -697.289161 where: bonds (distance) C4'-P energy: -121.032 bonds (distance) P-C4' energy: -140.277 flat angles C4'-P-C4' energy: -143.046 flat angles P-C4'-P energy: -98.023 tors. eta vs tors. theta energy: -194.911 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2113.692914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.692914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.553952 (E_RNA) where: Base-Base interactions energy: -1470.098 where: short stacking energy: -613.764 Base-Backbone interact. energy: 0.384 local terms energy: -651.839719 where: bonds (distance) C4'-P energy: -137.304 bonds (distance) P-C4' energy: -107.716 flat angles C4'-P-C4' energy: -139.357 flat angles P-C4'-P energy: -86.999 tors. eta vs tors. theta energy: -180.463 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1970.475489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.475489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.015278 (E_RNA) where: Base-Base interactions energy: -1347.546 where: short stacking energy: -561.769 Base-Backbone interact. energy: 3.213 local terms energy: -628.681460 where: bonds (distance) C4'-P energy: -113.387 bonds (distance) P-C4' energy: -125.030 flat angles C4'-P-C4' energy: -135.429 flat angles P-C4'-P energy: -81.658 tors. eta vs tors. theta energy: -173.177 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1930.881774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.881774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.977081 (E_RNA) where: Base-Base interactions energy: -1324.200 where: short stacking energy: -551.029 Base-Backbone interact. energy: -2.191 local terms energy: -609.586636 where: bonds (distance) C4'-P energy: -100.826 bonds (distance) P-C4' energy: -115.248 flat angles C4'-P-C4' energy: -124.278 flat angles P-C4'-P energy: -85.262 tors. eta vs tors. theta energy: -183.973 Dist. restrs. and SS energy: 5.095 (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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1814.920794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.920794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.950814 (E_RNA) where: Base-Base interactions energy: -1236.869 where: short stacking energy: -499.135 Base-Backbone interact. energy: -2.484 local terms energy: -583.598285 where: bonds (distance) C4'-P energy: -104.946 bonds (distance) P-C4' energy: -125.517 flat angles C4'-P-C4' energy: -126.916 flat angles P-C4'-P energy: -73.652 tors. eta vs tors. theta energy: -152.567 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: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1773.080045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.080045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.480095 (E_RNA) where: Base-Base interactions energy: -1198.407 where: short stacking energy: -497.121 Base-Backbone interact. energy: -3.250 local terms energy: -580.823076 where: bonds (distance) C4'-P energy: -108.304 bonds (distance) P-C4' energy: -105.666 flat angles C4'-P-C4' energy: -137.920 flat angles P-C4'-P energy: -83.665 tors. eta vs tors. theta energy: -145.268 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1671.160484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.160484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.249819 (E_RNA) where: Base-Base interactions energy: -1134.714 where: short stacking energy: -466.400 Base-Backbone interact. energy: 0.574 local terms energy: -543.110361 where: bonds (distance) C4'-P energy: -101.926 bonds (distance) P-C4' energy: -100.950 flat angles C4'-P-C4' energy: -122.882 flat angles P-C4'-P energy: -78.489 tors. eta vs tors. theta energy: -138.863 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1614.719545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.719545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.408384 (E_RNA) where: Base-Base interactions energy: -1101.558 where: short stacking energy: -422.144 Base-Backbone interact. energy: 3.036 local terms energy: -520.886601 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -98.114 flat angles C4'-P-C4' energy: -107.269 flat angles P-C4'-P energy: -94.474 tors. eta vs tors. theta energy: -135.884 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1521.705276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.705276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.665232 (E_RNA) where: Base-Base interactions energy: -1026.337 where: short stacking energy: -413.795 Base-Backbone interact. energy: 0.672 local terms energy: -508.000315 where: bonds (distance) C4'-P energy: -106.196 bonds (distance) P-C4' energy: -101.001 flat angles C4'-P-C4' energy: -109.542 flat angles P-C4'-P energy: -74.221 tors. eta vs tors. theta energy: -117.040 Dist. restrs. and SS energy: 11.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1422.938956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.938956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.873944 (E_RNA) where: Base-Base interactions energy: -977.884 where: short stacking energy: -404.602 Base-Backbone interact. energy: -1.777 local terms energy: -456.213023 where: bonds (distance) C4'-P energy: -82.606 bonds (distance) P-C4' energy: -100.869 flat angles C4'-P-C4' energy: -104.695 flat angles P-C4'-P energy: -55.363 tors. eta vs tors. theta energy: -112.681 Dist. restrs. and SS energy: 12.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2159.313501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.313501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.402313 (E_RNA) where: Base-Base interactions energy: -1463.545 where: short stacking energy: -607.295 Base-Backbone interact. energy: -2.442 local terms energy: -697.415729 where: bonds (distance) C4'-P energy: -120.905 bonds (distance) P-C4' energy: -137.073 flat angles C4'-P-C4' energy: -150.977 flat angles P-C4'-P energy: -93.690 tors. eta vs tors. theta energy: -194.771 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2092.265680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.265680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.425786 (E_RNA) where: Base-Base interactions energy: -1461.959 where: short stacking energy: -585.927 Base-Backbone interact. energy: -2.435 local terms energy: -633.031446 where: bonds (distance) C4'-P energy: -115.868 bonds (distance) P-C4' energy: -125.293 flat angles C4'-P-C4' energy: -121.725 flat angles P-C4'-P energy: -96.791 tors. eta vs tors. theta energy: -173.354 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1995.871545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.871545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.208502 (E_RNA) where: Base-Base interactions energy: -1366.485 where: short stacking energy: -590.780 Base-Backbone interact. energy: -2.170 local terms energy: -634.554053 where: bonds (distance) C4'-P energy: -115.593 bonds (distance) P-C4' energy: -112.470 flat angles C4'-P-C4' energy: -137.588 flat angles P-C4'-P energy: -75.130 tors. eta vs tors. theta energy: -193.773 Dist. restrs. and SS energy: 7.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1879.925398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.925398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.539262 (E_RNA) where: Base-Base interactions energy: -1280.994 where: short stacking energy: -550.914 Base-Backbone interact. energy: -0.969 local terms energy: -604.575763 where: bonds (distance) C4'-P energy: -105.432 bonds (distance) P-C4' energy: -116.319 flat angles C4'-P-C4' energy: -131.034 flat angles P-C4'-P energy: -77.972 tors. eta vs tors. theta energy: -173.819 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1858.528242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.528242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.349199 (E_RNA) where: Base-Base interactions energy: -1269.491 where: short stacking energy: -543.689 Base-Backbone interact. energy: -1.929 local terms energy: -594.928280 where: bonds (distance) C4'-P energy: -103.195 bonds (distance) P-C4' energy: -108.648 flat angles C4'-P-C4' energy: -126.837 flat angles P-C4'-P energy: -85.046 tors. eta vs tors. theta energy: -171.203 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1816.638697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.638697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.891690 (E_RNA) where: Base-Base interactions energy: -1256.290 where: short stacking energy: -525.247 Base-Backbone interact. energy: -2.032 local terms energy: -563.569418 where: bonds (distance) C4'-P energy: -117.830 bonds (distance) P-C4' energy: -104.045 flat angles C4'-P-C4' energy: -120.796 flat angles P-C4'-P energy: -69.006 tors. eta vs tors. theta energy: -151.893 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1658.909414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.909414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.363780 (E_RNA) where: Base-Base interactions energy: -1138.011 where: short stacking energy: -483.945 Base-Backbone interact. energy: -0.440 local terms energy: -527.912346 where: bonds (distance) C4'-P energy: -117.624 bonds (distance) P-C4' energy: -92.792 flat angles C4'-P-C4' energy: -120.384 flat angles P-C4'-P energy: -59.624 tors. eta vs tors. theta energy: -137.488 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1625.502430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.502430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.650392 (E_RNA) where: Base-Base interactions energy: -1068.505 where: short stacking energy: -439.083 Base-Backbone interact. energy: 0.050 local terms energy: -564.195130 where: bonds (distance) C4'-P energy: -110.446 bonds (distance) P-C4' energy: -111.798 flat angles C4'-P-C4' energy: -124.790 flat angles P-C4'-P energy: -81.223 tors. eta vs tors. theta energy: -135.938 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1555.966691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.966691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.720296 (E_RNA) where: Base-Base interactions energy: -1061.142 where: short stacking energy: -410.280 Base-Backbone interact. energy: -0.980 local terms energy: -500.598262 where: bonds (distance) C4'-P energy: -104.500 bonds (distance) P-C4' energy: -107.736 flat angles C4'-P-C4' energy: -110.434 flat angles P-C4'-P energy: -64.725 tors. eta vs tors. theta energy: -113.203 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1440.381823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.381823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.001333 (E_RNA) where: Base-Base interactions energy: -967.084 where: short stacking energy: -391.938 Base-Backbone interact. energy: -2.439 local terms energy: -475.478619 where: bonds (distance) C4'-P energy: -90.935 bonds (distance) P-C4' energy: -94.292 flat angles C4'-P-C4' energy: -96.202 flat angles P-C4'-P energy: -76.563 tors. eta vs tors. theta energy: -117.486 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2136.011831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.011831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.392985 (E_RNA) where: Base-Base interactions energy: -1458.703 where: short stacking energy: -583.611 Base-Backbone interact. energy: -2.711 local terms energy: -678.978771 where: bonds (distance) C4'-P energy: -124.788 bonds (distance) P-C4' energy: -125.289 flat angles C4'-P-C4' energy: -137.856 flat angles P-C4'-P energy: -99.275 tors. eta vs tors. theta energy: -191.770 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2115.069942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.069942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.910559 (E_RNA) where: Base-Base interactions energy: -1468.782 where: short stacking energy: -604.957 Base-Backbone interact. energy: -4.519 local terms energy: -649.609497 where: bonds (distance) C4'-P energy: -124.234 bonds (distance) P-C4' energy: -119.497 flat angles C4'-P-C4' energy: -134.872 flat angles P-C4'-P energy: -84.072 tors. eta vs tors. theta energy: -186.934 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1980.857785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.857785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.804317 (E_RNA) where: Base-Base interactions energy: -1352.121 where: short stacking energy: -562.094 Base-Backbone interact. energy: -1.200 local terms energy: -632.484077 where: bonds (distance) C4'-P energy: -111.998 bonds (distance) P-C4' energy: -128.566 flat angles C4'-P-C4' energy: -136.999 flat angles P-C4'-P energy: -74.011 tors. eta vs tors. theta energy: -180.910 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1941.696353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.696353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.979098 (E_RNA) where: Base-Base interactions energy: -1323.874 where: short stacking energy: -559.385 Base-Backbone interact. energy: -0.024 local terms energy: -624.080576 where: bonds (distance) C4'-P energy: -108.613 bonds (distance) P-C4' energy: -110.415 flat angles C4'-P-C4' energy: -138.307 flat angles P-C4'-P energy: -97.770 tors. eta vs tors. theta energy: -168.976 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1764.805574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.805574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.595550 (E_RNA) where: Base-Base interactions energy: -1198.072 where: short stacking energy: -499.082 Base-Backbone interact. energy: -1.072 local terms energy: -575.450873 where: bonds (distance) C4'-P energy: -107.203 bonds (distance) P-C4' energy: -107.432 flat angles C4'-P-C4' energy: -128.612 flat angles P-C4'-P energy: -85.120 tors. eta vs tors. theta energy: -147.083 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1789.961372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.961372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.744750 (E_RNA) where: Base-Base interactions energy: -1257.234 where: short stacking energy: -529.305 Base-Backbone interact. energy: -1.065 local terms energy: -536.445558 where: bonds (distance) C4'-P energy: -108.557 bonds (distance) P-C4' energy: -95.310 flat angles C4'-P-C4' energy: -114.393 flat angles P-C4'-P energy: -60.308 tors. eta vs tors. theta energy: -157.877 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1666.106323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.106323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.871274 (E_RNA) where: Base-Base interactions energy: -1148.556 where: short stacking energy: -482.346 Base-Backbone interact. energy: -0.329 local terms energy: -521.985700 where: bonds (distance) C4'-P energy: -91.410 bonds (distance) P-C4' energy: -119.357 flat angles C4'-P-C4' energy: -112.053 flat angles P-C4'-P energy: -61.823 tors. eta vs tors. theta energy: -137.344 Dist. restrs. and SS energy: 4.765 (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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1598.793707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.793707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.153251 (E_RNA) where: Base-Base interactions energy: -1111.969 where: short stacking energy: -438.928 Base-Backbone interact. energy: 3.057 local terms energy: -495.241857 where: bonds (distance) C4'-P energy: -93.005 bonds (distance) P-C4' energy: -113.718 flat angles C4'-P-C4' energy: -108.458 flat angles P-C4'-P energy: -56.534 tors. eta vs tors. theta energy: -123.527 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1517.829172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.829172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.882081 (E_RNA) where: Base-Base interactions energy: -1038.738 where: short stacking energy: -429.076 Base-Backbone interact. energy: -0.271 local terms energy: -488.873099 where: bonds (distance) C4'-P energy: -106.948 bonds (distance) P-C4' energy: -98.459 flat angles C4'-P-C4' energy: -112.385 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -123.465 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1443.937946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.937946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.472646 (E_RNA) where: Base-Base interactions energy: -971.420 where: short stacking energy: -386.455 Base-Backbone interact. energy: -0.326 local terms energy: -478.726744 where: bonds (distance) C4'-P energy: -98.548 bonds (distance) P-C4' energy: -102.994 flat angles C4'-P-C4' energy: -110.241 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -101.128 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2170.057621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.057621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.641367 (E_RNA) where: Base-Base interactions energy: -1519.730 where: short stacking energy: -607.737 Base-Backbone interact. energy: -2.325 local terms energy: -655.585842 where: bonds (distance) C4'-P energy: -124.889 bonds (distance) P-C4' energy: -115.410 flat angles C4'-P-C4' energy: -138.649 flat angles P-C4'-P energy: -95.626 tors. eta vs tors. theta energy: -181.013 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2126.589087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.589087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.957339 (E_RNA) where: Base-Base interactions energy: -1465.989 where: short stacking energy: -602.072 Base-Backbone interact. energy: -2.776 local terms energy: -662.191585 where: bonds (distance) C4'-P energy: -120.588 bonds (distance) P-C4' energy: -130.744 flat angles C4'-P-C4' energy: -129.993 flat angles P-C4'-P energy: -86.371 tors. eta vs tors. theta energy: -194.497 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1977.929948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.929948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.608044 (E_RNA) where: Base-Base interactions energy: -1360.636 where: short stacking energy: -571.191 Base-Backbone interact. energy: -0.733 local terms energy: -623.239738 where: bonds (distance) C4'-P energy: -115.759 bonds (distance) P-C4' energy: -125.824 flat angles C4'-P-C4' energy: -140.829 flat angles P-C4'-P energy: -73.962 tors. eta vs tors. theta energy: -166.865 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1962.450486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.450486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.768178 (E_RNA) where: Base-Base interactions energy: -1346.877 where: short stacking energy: -570.305 Base-Backbone interact. energy: 0.476 local terms energy: -620.366392 where: bonds (distance) C4'-P energy: -127.812 bonds (distance) P-C4' energy: -104.936 flat angles C4'-P-C4' energy: -127.811 flat angles P-C4'-P energy: -82.521 tors. eta vs tors. theta energy: -177.285 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1881.292155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.292155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.532260 (E_RNA) where: Base-Base interactions energy: -1322.983 where: short stacking energy: -548.414 Base-Backbone interact. energy: -2.123 local terms energy: -562.425626 where: bonds (distance) C4'-P energy: -110.549 bonds (distance) P-C4' energy: -100.532 flat angles C4'-P-C4' energy: -118.855 flat angles P-C4'-P energy: -83.117 tors. eta vs tors. theta energy: -149.372 Dist. restrs. and SS energy: 6.240 (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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1712.239797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.239797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.849892 (E_RNA) where: Base-Base interactions energy: -1164.940 where: short stacking energy: -479.067 Base-Backbone interact. energy: -2.088 local terms energy: -561.821666 where: bonds (distance) C4'-P energy: -108.835 bonds (distance) P-C4' energy: -121.333 flat angles C4'-P-C4' energy: -122.293 flat angles P-C4'-P energy: -70.942 tors. eta vs tors. theta energy: -138.418 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1665.139589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.139589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.948130 (E_RNA) where: Base-Base interactions energy: -1112.163 where: short stacking energy: -489.311 Base-Backbone interact. energy: -0.723 local terms energy: -557.061386 where: bonds (distance) C4'-P energy: -109.435 bonds (distance) P-C4' energy: -118.033 flat angles C4'-P-C4' energy: -111.366 flat angles P-C4'-P energy: -70.971 tors. eta vs tors. theta energy: -147.257 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1636.343733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.343733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.586826 (E_RNA) where: Base-Base interactions energy: -1118.624 where: short stacking energy: -449.810 Base-Backbone interact. energy: 2.423 local terms energy: -528.385521 where: bonds (distance) C4'-P energy: -106.175 bonds (distance) P-C4' energy: -97.126 flat angles C4'-P-C4' energy: -121.091 flat angles P-C4'-P energy: -67.499 tors. eta vs tors. theta energy: -136.495 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1521.494906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.494906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.993084 (E_RNA) where: Base-Base interactions energy: -1050.631 where: short stacking energy: -429.840 Base-Backbone interact. energy: -0.274 local terms energy: -475.087969 where: bonds (distance) C4'-P energy: -90.963 bonds (distance) P-C4' energy: -91.582 flat angles C4'-P-C4' energy: -108.878 flat angles P-C4'-P energy: -52.248 tors. eta vs tors. theta energy: -131.417 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1425.055333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.055333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.415183 (E_RNA) where: Base-Base interactions energy: -962.077 where: short stacking energy: -399.251 Base-Backbone interact. energy: 2.777 local terms energy: -472.115102 where: bonds (distance) C4'-P energy: -97.217 bonds (distance) P-C4' energy: -96.425 flat angles C4'-P-C4' energy: -94.156 flat angles P-C4'-P energy: -60.344 tors. eta vs tors. theta energy: -123.973 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2153.925769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.925769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.107408 (E_RNA) where: Base-Base interactions energy: -1491.093 where: short stacking energy: -590.620 Base-Backbone interact. energy: -4.789 local terms energy: -666.225486 where: bonds (distance) C4'-P energy: -118.696 bonds (distance) P-C4' energy: -132.475 flat angles C4'-P-C4' energy: -136.547 flat angles P-C4'-P energy: -99.492 tors. eta vs tors. theta energy: -179.016 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2089.129466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.129466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.545290 (E_RNA) where: Base-Base interactions energy: -1428.441 where: short stacking energy: -600.347 Base-Backbone interact. energy: -0.418 local terms energy: -664.685730 where: bonds (distance) C4'-P energy: -126.163 bonds (distance) P-C4' energy: -115.986 flat angles C4'-P-C4' energy: -147.417 flat angles P-C4'-P energy: -93.386 tors. eta vs tors. theta energy: -181.733 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1985.497665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.497665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.079969 (E_RNA) where: Base-Base interactions energy: -1360.091 where: short stacking energy: -578.244 Base-Backbone interact. energy: -2.560 local terms energy: -628.429312 where: bonds (distance) C4'-P energy: -123.038 bonds (distance) P-C4' energy: -115.584 flat angles C4'-P-C4' energy: -133.484 flat angles P-C4'-P energy: -85.614 tors. eta vs tors. theta energy: -170.710 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: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1922.323333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.323333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.940495 (E_RNA) where: Base-Base interactions energy: -1318.831 where: short stacking energy: -533.233 Base-Backbone interact. energy: -0.705 local terms energy: -609.403931 where: bonds (distance) C4'-P energy: -118.069 bonds (distance) P-C4' energy: -111.788 flat angles C4'-P-C4' energy: -122.228 flat angles P-C4'-P energy: -88.325 tors. eta vs tors. theta energy: -168.995 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1914.181396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.181396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.376977 (E_RNA) where: Base-Base interactions energy: -1320.666 where: short stacking energy: -551.550 Base-Backbone interact. energy: -1.073 local terms energy: -597.638101 where: bonds (distance) C4'-P energy: -101.913 bonds (distance) P-C4' energy: -113.972 flat angles C4'-P-C4' energy: -124.893 flat angles P-C4'-P energy: -75.061 tors. eta vs tors. theta energy: -181.800 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1718.409026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.409026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.954326 (E_RNA) where: Base-Base interactions energy: -1161.580 where: short stacking energy: -467.930 Base-Backbone interact. energy: 2.505 local terms energy: -563.879208 where: bonds (distance) C4'-P energy: -102.748 bonds (distance) P-C4' energy: -121.857 flat angles C4'-P-C4' energy: -120.992 flat angles P-C4'-P energy: -68.422 tors. eta vs tors. theta energy: -149.860 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1647.259813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.259813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.034719 (E_RNA) where: Base-Base interactions energy: -1124.342 where: short stacking energy: -463.738 Base-Backbone interact. energy: 0.038 local terms energy: -532.730209 where: bonds (distance) C4'-P energy: -95.669 bonds (distance) P-C4' energy: -112.326 flat angles C4'-P-C4' energy: -121.809 flat angles P-C4'-P energy: -75.806 tors. eta vs tors. theta energy: -127.120 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1662.358034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.358034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.987789 (E_RNA) where: Base-Base interactions energy: -1131.760 where: short stacking energy: -475.653 Base-Backbone interact. energy: -3.455 local terms energy: -534.773540 where: bonds (distance) C4'-P energy: -98.270 bonds (distance) P-C4' energy: -105.574 flat angles C4'-P-C4' energy: -106.340 flat angles P-C4'-P energy: -85.738 tors. eta vs tors. theta energy: -138.852 Dist. restrs. and SS energy: 7.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1530.882422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.882422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.388639 (E_RNA) where: Base-Base interactions energy: -1027.239 where: short stacking energy: -420.954 Base-Backbone interact. energy: 0.215 local terms energy: -516.364643 where: bonds (distance) C4'-P energy: -99.360 bonds (distance) P-C4' energy: -107.963 flat angles C4'-P-C4' energy: -120.970 flat angles P-C4'-P energy: -66.170 tors. eta vs tors. theta energy: -121.901 Dist. restrs. and SS energy: 12.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1404.211877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.211877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.913423 (E_RNA) where: Base-Base interactions energy: -956.168 where: short stacking energy: -400.673 Base-Backbone interact. energy: -1.408 local terms energy: -460.336687 where: bonds (distance) C4'-P energy: -82.299 bonds (distance) P-C4' energy: -101.761 flat angles C4'-P-C4' energy: -108.606 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -107.064 Dist. restrs. and SS energy: 13.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2182.543858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.543858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.118471 (E_RNA) where: Base-Base interactions energy: -1536.810 where: short stacking energy: -628.950 Base-Backbone interact. energy: -3.670 local terms energy: -649.638258 where: bonds (distance) C4'-P energy: -115.522 bonds (distance) P-C4' energy: -116.610 flat angles C4'-P-C4' energy: -141.950 flat angles P-C4'-P energy: -93.575 tors. eta vs tors. theta energy: -181.982 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2085.777760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.777760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.593853 (E_RNA) where: Base-Base interactions energy: -1437.907 where: short stacking energy: -594.940 Base-Backbone interact. energy: -2.144 local terms energy: -650.542236 where: bonds (distance) C4'-P energy: -109.267 bonds (distance) P-C4' energy: -135.528 flat angles C4'-P-C4' energy: -133.698 flat angles P-C4'-P energy: -85.238 tors. eta vs tors. theta energy: -186.811 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1959.420659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.420659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.623740 (E_RNA) where: Base-Base interactions energy: -1335.487 where: short stacking energy: -572.845 Base-Backbone interact. energy: -2.665 local terms energy: -629.471207 where: bonds (distance) C4'-P energy: -113.715 bonds (distance) P-C4' energy: -114.070 flat angles C4'-P-C4' energy: -137.243 flat angles P-C4'-P energy: -92.326 tors. eta vs tors. theta energy: -172.118 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1969.601175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.601175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.485129 (E_RNA) where: Base-Base interactions energy: -1341.913 where: short stacking energy: -554.847 Base-Backbone interact. energy: -0.228 local terms energy: -635.343944 where: bonds (distance) C4'-P energy: -126.093 bonds (distance) P-C4' energy: -109.271 flat angles C4'-P-C4' energy: -132.596 flat angles P-C4'-P energy: -95.142 tors. eta vs tors. theta energy: -172.242 Dist. restrs. and SS energy: 7.884 (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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1909.827131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.827131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.678823 (E_RNA) where: Base-Base interactions energy: -1295.467 where: short stacking energy: -516.798 Base-Backbone interact. energy: -2.572 local terms energy: -619.639682 where: bonds (distance) C4'-P energy: -118.624 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -113.101 flat angles P-C4'-P energy: -89.379 tors. eta vs tors. theta energy: -173.114 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1727.722015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.722015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.825176 (E_RNA) where: Base-Base interactions energy: -1139.877 where: short stacking energy: -503.421 Base-Backbone interact. energy: -0.866 local terms energy: -595.081836 where: bonds (distance) C4'-P energy: -126.220 bonds (distance) P-C4' energy: -102.322 flat angles C4'-P-C4' energy: -128.834 flat angles P-C4'-P energy: -70.924 tors. eta vs tors. theta energy: -166.782 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1679.108921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.108921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.496301 (E_RNA) where: Base-Base interactions energy: -1144.321 where: short stacking energy: -478.366 Base-Backbone interact. energy: 1.160 local terms energy: -550.335097 where: bonds (distance) C4'-P energy: -109.266 bonds (distance) P-C4' energy: -113.267 flat angles C4'-P-C4' energy: -122.135 flat angles P-C4'-P energy: -65.450 tors. eta vs tors. theta energy: -140.216 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1622.012479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.012479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.696355 (E_RNA) where: Base-Base interactions energy: -1085.565 where: short stacking energy: -482.240 Base-Backbone interact. energy: -1.032 local terms energy: -548.099330 where: bonds (distance) C4'-P energy: -92.557 bonds (distance) P-C4' energy: -116.121 flat angles C4'-P-C4' energy: -109.741 flat angles P-C4'-P energy: -68.658 tors. eta vs tors. theta energy: -161.022 Dist. restrs. and SS energy: 12.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1581.293323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.293323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.353520 (E_RNA) where: Base-Base interactions energy: -1084.628 where: short stacking energy: -439.953 Base-Backbone interact. energy: -1.760 local terms energy: -510.965782 where: bonds (distance) C4'-P energy: -90.076 bonds (distance) P-C4' energy: -100.005 flat angles C4'-P-C4' energy: -111.544 flat angles P-C4'-P energy: -78.383 tors. eta vs tors. theta energy: -130.958 Dist. restrs. and SS energy: 16.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1457.270394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.270394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.299241 (E_RNA) where: Base-Base interactions energy: -997.611 where: short stacking energy: -411.747 Base-Backbone interact. energy: -2.481 local terms energy: -465.207328 where: bonds (distance) C4'-P energy: -90.356 bonds (distance) P-C4' energy: -96.093 flat angles C4'-P-C4' energy: -104.191 flat angles P-C4'-P energy: -64.159 tors. eta vs tors. theta energy: -110.408 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2182.449243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.449243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.770561 (E_RNA) where: Base-Base interactions energy: -1508.111 where: short stacking energy: -630.011 Base-Backbone interact. energy: -1.778 local terms energy: -678.881053 where: bonds (distance) C4'-P energy: -126.206 bonds (distance) P-C4' energy: -130.110 flat angles C4'-P-C4' energy: -141.180 flat angles P-C4'-P energy: -95.126 tors. eta vs tors. theta energy: -186.259 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2087.358854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.358854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.508882 (E_RNA) where: Base-Base interactions energy: -1451.756 where: short stacking energy: -566.944 Base-Backbone interact. energy: -2.563 local terms energy: -637.189150 where: bonds (distance) C4'-P energy: -120.341 bonds (distance) P-C4' energy: -109.903 flat angles C4'-P-C4' energy: -132.415 flat angles P-C4'-P energy: -87.518 tors. eta vs tors. theta energy: -187.012 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2015.418264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.418264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.724302 (E_RNA) where: Base-Base interactions energy: -1377.574 where: short stacking energy: -571.967 Base-Backbone interact. energy: -1.026 local terms energy: -642.124037 where: bonds (distance) C4'-P energy: -106.582 bonds (distance) P-C4' energy: -136.164 flat angles C4'-P-C4' energy: -136.556 flat angles P-C4'-P energy: -87.823 tors. eta vs tors. theta energy: -174.999 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1952.727796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.727796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.242081 (E_RNA) where: Base-Base interactions energy: -1342.164 where: short stacking energy: -558.528 Base-Backbone interact. energy: 0.291 local terms energy: -616.369620 where: bonds (distance) C4'-P energy: -111.284 bonds (distance) P-C4' energy: -115.207 flat angles C4'-P-C4' energy: -136.125 flat angles P-C4'-P energy: -82.420 tors. eta vs tors. theta energy: -171.333 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1892.365931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.365931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.084487 (E_RNA) where: Base-Base interactions energy: -1322.211 where: short stacking energy: -532.856 Base-Backbone interact. energy: -1.872 local terms energy: -575.001569 where: bonds (distance) C4'-P energy: -102.202 bonds (distance) P-C4' energy: -104.443 flat angles C4'-P-C4' energy: -118.085 flat angles P-C4'-P energy: -88.772 tors. eta vs tors. theta energy: -161.499 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1724.402130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.402130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.963703 (E_RNA) where: Base-Base interactions energy: -1162.922 where: short stacking energy: -465.637 Base-Backbone interact. energy: 0.218 local terms energy: -565.259295 where: bonds (distance) C4'-P energy: -103.618 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -121.370 flat angles P-C4'-P energy: -81.077 tors. eta vs tors. theta energy: -138.294 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1597.015504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.015504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.186985 (E_RNA) where: Base-Base interactions energy: -1078.723 where: short stacking energy: -427.751 Base-Backbone interact. energy: -2.288 local terms energy: -524.175788 where: bonds (distance) C4'-P energy: -98.787 bonds (distance) P-C4' energy: -113.595 flat angles C4'-P-C4' energy: -116.062 flat angles P-C4'-P energy: -76.316 tors. eta vs tors. theta energy: -119.416 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1600.773553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.773553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.360366 (E_RNA) where: Base-Base interactions energy: -1089.328 where: short stacking energy: -448.076 Base-Backbone interact. energy: 2.646 local terms energy: -521.678325 where: bonds (distance) C4'-P energy: -97.947 bonds (distance) P-C4' energy: -97.430 flat angles C4'-P-C4' energy: -117.010 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -139.918 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1539.862235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.862235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.194043 (E_RNA) where: Base-Base interactions energy: -1056.295 where: short stacking energy: -447.989 Base-Backbone interact. energy: -2.384 local terms energy: -489.515308 where: bonds (distance) C4'-P energy: -93.372 bonds (distance) P-C4' energy: -107.025 flat angles C4'-P-C4' energy: -94.876 flat angles P-C4'-P energy: -66.932 tors. eta vs tors. theta energy: -127.310 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: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1436.719639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.719639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.118482 (E_RNA) where: Base-Base interactions energy: -983.569 where: short stacking energy: -375.167 Base-Backbone interact. energy: -1.000 local terms energy: -468.549524 where: bonds (distance) C4'-P energy: -97.073 bonds (distance) P-C4' energy: -103.990 flat angles C4'-P-C4' energy: -96.654 flat angles P-C4'-P energy: -68.098 tors. eta vs tors. theta energy: -102.735 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2179.711619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.711619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.486332 (E_RNA) where: Base-Base interactions energy: -1498.004 where: short stacking energy: -620.668 Base-Backbone interact. energy: -2.131 local terms energy: -685.351412 where: bonds (distance) C4'-P energy: -125.301 bonds (distance) P-C4' energy: -122.908 flat angles C4'-P-C4' energy: -146.257 flat angles P-C4'-P energy: -98.053 tors. eta vs tors. theta energy: -192.833 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2104.332729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.332729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.070051 (E_RNA) where: Base-Base interactions energy: -1408.347 where: short stacking energy: -600.906 Base-Backbone interact. energy: -3.616 local terms energy: -697.107696 where: bonds (distance) C4'-P energy: -131.284 bonds (distance) P-C4' energy: -131.332 flat angles C4'-P-C4' energy: -145.705 flat angles P-C4'-P energy: -95.468 tors. eta vs tors. theta energy: -193.319 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2020.310591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.310591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.958817 (E_RNA) where: Base-Base interactions energy: -1387.721 where: short stacking energy: -585.559 Base-Backbone interact. energy: -2.265 local terms energy: -636.973408 where: bonds (distance) C4'-P energy: -116.189 bonds (distance) P-C4' energy: -120.428 flat angles C4'-P-C4' energy: -131.766 flat angles P-C4'-P energy: -88.558 tors. eta vs tors. theta energy: -180.032 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1967.852758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.852758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.848840 (E_RNA) where: Base-Base interactions energy: -1376.154 where: short stacking energy: -577.605 Base-Backbone interact. energy: -1.350 local terms energy: -596.345075 where: bonds (distance) C4'-P energy: -99.426 bonds (distance) P-C4' energy: -122.939 flat angles C4'-P-C4' energy: -124.963 flat angles P-C4'-P energy: -84.557 tors. eta vs tors. theta energy: -164.460 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1882.940749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.940749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.985050 (E_RNA) where: Base-Base interactions energy: -1284.027 where: short stacking energy: -535.407 Base-Backbone interact. energy: -1.534 local terms energy: -605.423631 where: bonds (distance) C4'-P energy: -117.423 bonds (distance) P-C4' energy: -115.426 flat angles C4'-P-C4' energy: -122.299 flat angles P-C4'-P energy: -79.797 tors. eta vs tors. theta energy: -170.478 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1740.020017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.020017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.502469 (E_RNA) where: Base-Base interactions energy: -1181.362 where: short stacking energy: -524.774 Base-Backbone interact. energy: -3.599 local terms energy: -561.541714 where: bonds (distance) C4'-P energy: -120.693 bonds (distance) P-C4' energy: -108.487 flat angles C4'-P-C4' energy: -118.138 flat angles P-C4'-P energy: -63.033 tors. eta vs tors. theta energy: -151.190 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1673.061607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.061607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.939745 (E_RNA) where: Base-Base interactions energy: -1122.166 where: short stacking energy: -478.881 Base-Backbone interact. energy: 1.951 local terms energy: -560.724268 where: bonds (distance) C4'-P energy: -111.549 bonds (distance) P-C4' energy: -114.703 flat angles C4'-P-C4' energy: -120.515 flat angles P-C4'-P energy: -74.059 tors. eta vs tors. theta energy: -139.898 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1554.444193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.444193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.794178 (E_RNA) where: Base-Base interactions energy: -1061.309 where: short stacking energy: -425.068 Base-Backbone interact. energy: 0.739 local terms energy: -508.224680 where: bonds (distance) C4'-P energy: -92.909 bonds (distance) P-C4' energy: -98.233 flat angles C4'-P-C4' energy: -112.486 flat angles P-C4'-P energy: -78.041 tors. eta vs tors. theta energy: -126.556 Dist. restrs. and SS energy: 14.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1514.670965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.670965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.761632 (E_RNA) where: Base-Base interactions energy: -1017.779 where: short stacking energy: -410.812 Base-Backbone interact. energy: 0.453 local terms energy: -504.435634 where: bonds (distance) C4'-P energy: -92.427 bonds (distance) P-C4' energy: -112.040 flat angles C4'-P-C4' energy: -112.193 flat angles P-C4'-P energy: -63.087 tors. eta vs tors. theta energy: -124.688 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1416.110156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.110156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.982199 (E_RNA) where: Base-Base interactions energy: -972.524 where: short stacking energy: -367.320 Base-Backbone interact. energy: 1.039 local terms energy: -451.497310 where: bonds (distance) C4'-P energy: -103.359 bonds (distance) P-C4' energy: -81.440 flat angles C4'-P-C4' energy: -115.436 flat angles P-C4'-P energy: -52.090 tors. eta vs tors. theta energy: -99.173 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2178.167590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.167590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.039567 (E_RNA) where: Base-Base interactions energy: -1492.426 where: short stacking energy: -611.874 Base-Backbone interact. energy: -1.471 local terms energy: -692.142588 where: bonds (distance) C4'-P energy: -120.977 bonds (distance) P-C4' energy: -117.800 flat angles C4'-P-C4' energy: -145.692 flat angles P-C4'-P energy: -113.407 tors. eta vs tors. theta energy: -194.266 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2094.846803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.846803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.428324 (E_RNA) where: Base-Base interactions energy: -1400.736 where: short stacking energy: -592.234 Base-Backbone interact. energy: -3.112 local terms energy: -695.580415 where: bonds (distance) C4'-P energy: -130.035 bonds (distance) P-C4' energy: -129.062 flat angles C4'-P-C4' energy: -147.368 flat angles P-C4'-P energy: -91.985 tors. eta vs tors. theta energy: -197.131 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2049.982337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.982337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.142241 (E_RNA) where: Base-Base interactions energy: -1380.476 where: short stacking energy: -599.358 Base-Backbone interact. energy: 0.302 local terms energy: -676.969064 where: bonds (distance) C4'-P energy: -128.504 bonds (distance) P-C4' energy: -132.668 flat angles C4'-P-C4' energy: -135.690 flat angles P-C4'-P energy: -89.323 tors. eta vs tors. theta energy: -190.785 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1945.372968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.372968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.053748 (E_RNA) where: Base-Base interactions energy: -1363.277 where: short stacking energy: -552.285 Base-Backbone interact. energy: -0.343 local terms energy: -591.433718 where: bonds (distance) C4'-P energy: -113.318 bonds (distance) P-C4' energy: -107.005 flat angles C4'-P-C4' energy: -129.176 flat angles P-C4'-P energy: -79.835 tors. eta vs tors. theta energy: -162.100 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1856.333531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.333531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.166484 (E_RNA) where: Base-Base interactions energy: -1271.749 where: short stacking energy: -532.279 Base-Backbone interact. energy: -2.197 local terms energy: -588.220163 where: bonds (distance) C4'-P energy: -120.738 bonds (distance) P-C4' energy: -111.411 flat angles C4'-P-C4' energy: -116.079 flat angles P-C4'-P energy: -67.859 tors. eta vs tors. theta energy: -172.134 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1731.172802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.172802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.287279 (E_RNA) where: Base-Base interactions energy: -1155.682 where: short stacking energy: -508.007 Base-Backbone interact. energy: 0.272 local terms energy: -580.877767 where: bonds (distance) C4'-P energy: -106.620 bonds (distance) P-C4' energy: -121.167 flat angles C4'-P-C4' energy: -124.685 flat angles P-C4'-P energy: -81.004 tors. eta vs tors. theta energy: -147.401 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1652.802913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.802913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.038905 (E_RNA) where: Base-Base interactions energy: -1120.391 where: short stacking energy: -470.221 Base-Backbone interact. energy: -2.646 local terms energy: -537.001088 where: bonds (distance) C4'-P energy: -104.786 bonds (distance) P-C4' energy: -103.886 flat angles C4'-P-C4' energy: -117.165 flat angles P-C4'-P energy: -72.332 tors. eta vs tors. theta energy: -138.832 Dist. restrs. and SS energy: 7.236 (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: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1601.395902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.395902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.107473 (E_RNA) where: Base-Base interactions energy: -1085.760 where: short stacking energy: -448.813 Base-Backbone interact. energy: -1.627 local terms energy: -524.721084 where: bonds (distance) C4'-P energy: -92.707 bonds (distance) P-C4' energy: -102.974 flat angles C4'-P-C4' energy: -116.985 flat angles P-C4'-P energy: -72.223 tors. eta vs tors. theta energy: -139.832 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: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1512.232804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.232804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.231995 (E_RNA) where: Base-Base interactions energy: -1007.457 where: short stacking energy: -403.367 Base-Backbone interact. energy: -1.460 local terms energy: -511.314738 where: bonds (distance) C4'-P energy: -104.716 bonds (distance) P-C4' energy: -99.822 flat angles C4'-P-C4' energy: -121.809 flat angles P-C4'-P energy: -65.973 tors. eta vs tors. theta energy: -118.994 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: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1410.284996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.284996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.307992 (E_RNA) where: Base-Base interactions energy: -942.522 where: short stacking energy: -391.217 Base-Backbone interact. energy: -3.308 local terms energy: -475.478461 where: bonds (distance) C4'-P energy: -104.097 bonds (distance) P-C4' energy: -97.917 flat angles C4'-P-C4' energy: -111.484 flat angles P-C4'-P energy: -58.961 tors. eta vs tors. theta energy: -103.019 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2174.968568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.968568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.577192 (E_RNA) where: Base-Base interactions energy: -1515.063 where: short stacking energy: -621.556 Base-Backbone interact. energy: 1.141 local terms energy: -668.655259 where: bonds (distance) C4'-P energy: -125.769 bonds (distance) P-C4' energy: -125.688 flat angles C4'-P-C4' energy: -138.987 flat angles P-C4'-P energy: -87.559 tors. eta vs tors. theta energy: -190.653 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2088.430454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.430454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.359422 (E_RNA) where: Base-Base interactions energy: -1407.123 where: short stacking energy: -596.010 Base-Backbone interact. energy: -0.666 local terms energy: -683.570234 where: bonds (distance) C4'-P energy: -126.245 bonds (distance) P-C4' energy: -127.014 flat angles C4'-P-C4' energy: -141.282 flat angles P-C4'-P energy: -100.042 tors. eta vs tors. theta energy: -188.987 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2030.640867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.640867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.635047 (E_RNA) where: Base-Base interactions energy: -1403.965 where: short stacking energy: -611.514 Base-Backbone interact. energy: -3.284 local terms energy: -630.386085 where: bonds (distance) C4'-P energy: -112.637 bonds (distance) P-C4' energy: -109.537 flat angles C4'-P-C4' energy: -134.120 flat angles P-C4'-P energy: -79.813 tors. eta vs tors. theta energy: -194.280 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1952.936479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.936479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.586324 (E_RNA) where: Base-Base interactions energy: -1364.940 where: short stacking energy: -545.930 Base-Backbone interact. energy: -0.269 local terms energy: -594.376902 where: bonds (distance) C4'-P energy: -106.633 bonds (distance) P-C4' energy: -101.726 flat angles C4'-P-C4' energy: -135.726 flat angles P-C4'-P energy: -86.924 tors. eta vs tors. theta energy: -163.369 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1800.706199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.706199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.788006 (E_RNA) where: Base-Base interactions energy: -1238.886 where: short stacking energy: -512.730 Base-Backbone interact. energy: 1.312 local terms energy: -575.213823 where: bonds (distance) C4'-P energy: -114.428 bonds (distance) P-C4' energy: -105.890 flat angles C4'-P-C4' energy: -120.838 flat angles P-C4'-P energy: -81.656 tors. eta vs tors. theta energy: -152.402 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1763.781974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.781974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.354642 (E_RNA) where: Base-Base interactions energy: -1208.869 where: short stacking energy: -508.566 Base-Backbone interact. energy: -0.377 local terms energy: -568.108817 where: bonds (distance) C4'-P energy: -106.644 bonds (distance) P-C4' energy: -105.208 flat angles C4'-P-C4' energy: -123.913 flat angles P-C4'-P energy: -76.875 tors. eta vs tors. theta energy: -155.469 Dist. restrs. and SS energy: 13.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1652.624718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.624718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.508200 (E_RNA) where: Base-Base interactions energy: -1131.252 where: short stacking energy: -475.064 Base-Backbone interact. energy: -1.785 local terms energy: -525.471369 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -100.217 flat angles C4'-P-C4' energy: -114.139 flat angles P-C4'-P energy: -80.495 tors. eta vs tors. theta energy: -142.537 Dist. restrs. and SS energy: 5.883 (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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1660.572406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.572406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.484446 (E_RNA) where: Base-Base interactions energy: -1137.872 where: short stacking energy: -462.780 Base-Backbone interact. energy: -2.967 local terms energy: -529.645348 where: bonds (distance) C4'-P energy: -89.897 bonds (distance) P-C4' energy: -86.691 flat angles C4'-P-C4' energy: -129.013 flat angles P-C4'-P energy: -70.142 tors. eta vs tors. theta energy: -153.903 Dist. restrs. and SS energy: 9.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1463.567939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.567939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.962480 (E_RNA) where: Base-Base interactions energy: -1000.298 where: short stacking energy: -402.661 Base-Backbone interact. energy: -0.735 local terms energy: -466.929310 where: bonds (distance) C4'-P energy: -92.256 bonds (distance) P-C4' energy: -117.339 flat angles C4'-P-C4' energy: -97.127 flat angles P-C4'-P energy: -52.768 tors. eta vs tors. theta energy: -107.439 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1505.808708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.808708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.985930 (E_RNA) where: Base-Base interactions energy: -1061.767 where: short stacking energy: -430.729 Base-Backbone interact. energy: 2.670 local terms energy: -452.889189 where: bonds (distance) C4'-P energy: -87.560 bonds (distance) P-C4' energy: -94.688 flat angles C4'-P-C4' energy: -97.455 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -128.693 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2179.265916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.265916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.311607 (E_RNA) where: Base-Base interactions energy: -1508.061 where: short stacking energy: -615.720 Base-Backbone interact. energy: -3.354 local terms energy: -672.897172 where: bonds (distance) C4'-P energy: -114.476 bonds (distance) P-C4' energy: -131.766 flat angles C4'-P-C4' energy: -138.041 flat angles P-C4'-P energy: -93.098 tors. eta vs tors. theta energy: -195.515 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2088.004211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.004211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.430396 (E_RNA) where: Base-Base interactions energy: -1426.067 where: short stacking energy: -604.050 Base-Backbone interact. energy: -2.894 local terms energy: -660.469738 where: bonds (distance) C4'-P energy: -115.730 bonds (distance) P-C4' energy: -125.792 flat angles C4'-P-C4' energy: -136.293 flat angles P-C4'-P energy: -94.003 tors. eta vs tors. theta energy: -188.651 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2041.028125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.028125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.832007 (E_RNA) where: Base-Base interactions energy: -1412.495 where: short stacking energy: -580.680 Base-Backbone interact. energy: -1.690 local terms energy: -634.647459 where: bonds (distance) C4'-P energy: -119.368 bonds (distance) P-C4' energy: -104.368 flat angles C4'-P-C4' energy: -137.318 flat angles P-C4'-P energy: -93.104 tors. eta vs tors. theta energy: -180.490 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1952.549630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.549630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.421411 (E_RNA) where: Base-Base interactions energy: -1354.655 where: short stacking energy: -549.845 Base-Backbone interact. energy: -0.066 local terms energy: -606.700092 where: bonds (distance) C4'-P energy: -116.562 bonds (distance) P-C4' energy: -121.511 flat angles C4'-P-C4' energy: -120.516 flat angles P-C4'-P energy: -78.626 tors. eta vs tors. theta energy: -169.485 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1849.055310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.055310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.734414 (E_RNA) where: Base-Base interactions energy: -1282.426 where: short stacking energy: -532.743 Base-Backbone interact. energy: -0.306 local terms energy: -571.003075 where: bonds (distance) C4'-P energy: -101.916 bonds (distance) P-C4' energy: -99.661 flat angles C4'-P-C4' energy: -123.390 flat angles P-C4'-P energy: -87.325 tors. eta vs tors. theta energy: -158.711 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1780.167235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.167235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.129490 (E_RNA) where: Base-Base interactions energy: -1202.545 where: short stacking energy: -522.713 Base-Backbone interact. energy: -2.446 local terms energy: -581.137702 where: bonds (distance) C4'-P energy: -116.189 bonds (distance) P-C4' energy: -115.628 flat angles C4'-P-C4' energy: -118.053 flat angles P-C4'-P energy: -74.236 tors. eta vs tors. theta energy: -157.032 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1642.824529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.824529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.895578 (E_RNA) where: Base-Base interactions energy: -1090.505 where: short stacking energy: -460.877 Base-Backbone interact. energy: -1.490 local terms energy: -563.900925 where: bonds (distance) C4'-P energy: -95.774 bonds (distance) P-C4' energy: -117.389 flat angles C4'-P-C4' energy: -117.663 flat angles P-C4'-P energy: -88.244 tors. eta vs tors. theta energy: -144.831 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1608.052061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.052061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.974286 (E_RNA) where: Base-Base interactions energy: -1099.487 where: short stacking energy: -460.581 Base-Backbone interact. energy: -1.968 local terms energy: -518.518631 where: bonds (distance) C4'-P energy: -98.705 bonds (distance) P-C4' energy: -101.079 flat angles C4'-P-C4' energy: -108.684 flat angles P-C4'-P energy: -66.682 tors. eta vs tors. theta energy: -143.369 Dist. restrs. and SS energy: 11.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1526.964593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.964593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.094075 (E_RNA) where: Base-Base interactions energy: -1048.003 where: short stacking energy: -431.754 Base-Backbone interact. energy: 1.169 local terms energy: -485.260195 where: bonds (distance) C4'-P energy: -93.477 bonds (distance) P-C4' energy: -92.538 flat angles C4'-P-C4' energy: -118.887 flat angles P-C4'-P energy: -58.433 tors. eta vs tors. theta energy: -121.925 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1448.367303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.367303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.660950 (E_RNA) where: Base-Base interactions energy: -991.240 where: short stacking energy: -412.691 Base-Backbone interact. energy: -1.392 local terms energy: -466.029716 where: bonds (distance) C4'-P energy: -85.424 bonds (distance) P-C4' energy: -94.105 flat angles C4'-P-C4' energy: -99.635 flat angles P-C4'-P energy: -62.308 tors. eta vs tors. theta energy: -124.558 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2194.429218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.429218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.460560 (E_RNA) where: Base-Base interactions energy: -1511.676 where: short stacking energy: -632.791 Base-Backbone interact. energy: 2.423 local terms energy: -693.207779 where: bonds (distance) C4'-P energy: -123.791 bonds (distance) P-C4' energy: -121.536 flat angles C4'-P-C4' energy: -148.639 flat angles P-C4'-P energy: -102.104 tors. eta vs tors. theta energy: -197.139 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2109.600246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.600246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.413736 (E_RNA) where: Base-Base interactions energy: -1469.075 where: short stacking energy: -609.822 Base-Backbone interact. energy: -2.118 local terms energy: -641.221101 where: bonds (distance) C4'-P energy: -113.976 bonds (distance) P-C4' energy: -112.489 flat angles C4'-P-C4' energy: -136.458 flat angles P-C4'-P energy: -88.491 tors. eta vs tors. theta energy: -189.806 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2043.953666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.953666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.409201 (E_RNA) where: Base-Base interactions energy: -1423.630 where: short stacking energy: -595.280 Base-Backbone interact. energy: -1.585 local terms energy: -624.194071 where: bonds (distance) C4'-P energy: -122.288 bonds (distance) P-C4' energy: -105.139 flat angles C4'-P-C4' energy: -119.239 flat angles P-C4'-P energy: -96.573 tors. eta vs tors. theta energy: -180.955 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1921.020333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.020333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.338336 (E_RNA) where: Base-Base interactions energy: -1343.308 where: short stacking energy: -556.768 Base-Backbone interact. energy: -2.470 local terms energy: -581.559637 where: bonds (distance) C4'-P energy: -92.866 bonds (distance) P-C4' energy: -126.900 flat angles C4'-P-C4' energy: -117.821 flat angles P-C4'-P energy: -79.878 tors. eta vs tors. theta energy: -164.095 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1873.650586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.650586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.272324 (E_RNA) where: Base-Base interactions energy: -1289.763 where: short stacking energy: -538.476 Base-Backbone interact. energy: -1.432 local terms energy: -589.077408 where: bonds (distance) C4'-P energy: -95.341 bonds (distance) P-C4' energy: -116.585 flat angles C4'-P-C4' energy: -125.930 flat angles P-C4'-P energy: -81.361 tors. eta vs tors. theta energy: -169.860 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1775.304187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.304187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.890050 (E_RNA) where: Base-Base interactions energy: -1235.630 where: short stacking energy: -511.505 Base-Backbone interact. energy: -1.975 local terms energy: -543.284443 where: bonds (distance) C4'-P energy: -89.409 bonds (distance) P-C4' energy: -101.168 flat angles C4'-P-C4' energy: -126.223 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -163.718 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1644.178325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.178325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.514972 (E_RNA) where: Base-Base interactions energy: -1127.040 where: short stacking energy: -485.408 Base-Backbone interact. energy: -1.281 local terms energy: -529.194624 where: bonds (distance) C4'-P energy: -111.000 bonds (distance) P-C4' energy: -109.858 flat angles C4'-P-C4' energy: -107.023 flat angles P-C4'-P energy: -58.934 tors. eta vs tors. theta energy: -142.380 Dist. restrs. and SS energy: 13.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1622.767270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.767270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.577919 (E_RNA) where: Base-Base interactions energy: -1101.590 where: short stacking energy: -461.736 Base-Backbone interact. energy: -1.938 local terms energy: -530.049940 where: bonds (distance) C4'-P energy: -105.550 bonds (distance) P-C4' energy: -86.640 flat angles C4'-P-C4' energy: -115.627 flat angles P-C4'-P energy: -71.508 tors. eta vs tors. theta energy: -150.725 Dist. restrs. and SS energy: 10.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1550.475885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.475885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.629500 (E_RNA) where: Base-Base interactions energy: -1078.040 where: short stacking energy: -472.316 Base-Backbone interact. energy: 0.678 local terms energy: -482.266968 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -110.874 flat angles C4'-P-C4' energy: -115.296 flat angles P-C4'-P energy: -72.388 tors. eta vs tors. theta energy: -132.416 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1479.569437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.569437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.617141 (E_RNA) where: Base-Base interactions energy: -1006.473 where: short stacking energy: -435.819 Base-Backbone interact. energy: -0.151 local terms energy: -478.993014 where: bonds (distance) C4'-P energy: -97.089 bonds (distance) P-C4' energy: -110.061 flat angles C4'-P-C4' energy: -108.058 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -119.414 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2190.563666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.563666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.683919 (E_RNA) where: Base-Base interactions energy: -1528.253 where: short stacking energy: -615.356 Base-Backbone interact. energy: -4.761 local terms energy: -663.669818 where: bonds (distance) C4'-P energy: -121.689 bonds (distance) P-C4' energy: -120.666 flat angles C4'-P-C4' energy: -133.739 flat angles P-C4'-P energy: -94.312 tors. eta vs tors. theta energy: -193.263 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2088.789534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.789534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.026300 (E_RNA) where: Base-Base interactions energy: -1447.590 where: short stacking energy: -587.884 Base-Backbone interact. energy: -4.082 local terms energy: -639.354421 where: bonds (distance) C4'-P energy: -101.954 bonds (distance) P-C4' energy: -111.777 flat angles C4'-P-C4' energy: -146.421 flat angles P-C4'-P energy: -86.600 tors. eta vs tors. theta energy: -192.603 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2027.845664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.845664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.419833 (E_RNA) where: Base-Base interactions energy: -1369.578 where: short stacking energy: -585.720 Base-Backbone interact. energy: -0.442 local terms energy: -663.399488 where: bonds (distance) C4'-P energy: -132.640 bonds (distance) P-C4' energy: -119.592 flat angles C4'-P-C4' energy: -135.667 flat angles P-C4'-P energy: -89.913 tors. eta vs tors. theta energy: -185.588 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1965.442341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.442341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.227269 (E_RNA) where: Base-Base interactions energy: -1352.653 where: short stacking energy: -556.739 Base-Backbone interact. energy: -4.310 local terms energy: -614.264209 where: bonds (distance) C4'-P energy: -113.195 bonds (distance) P-C4' energy: -120.207 flat angles C4'-P-C4' energy: -124.423 flat angles P-C4'-P energy: -92.356 tors. eta vs tors. theta energy: -164.083 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1888.095783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.095783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.104559 (E_RNA) where: Base-Base interactions energy: -1268.352 where: short stacking energy: -529.419 Base-Backbone interact. energy: -2.313 local terms energy: -622.440041 where: bonds (distance) C4'-P energy: -125.787 bonds (distance) P-C4' energy: -108.041 flat angles C4'-P-C4' energy: -133.978 flat angles P-C4'-P energy: -86.620 tors. eta vs tors. theta energy: -168.014 Dist. restrs. and SS energy: 5.009 (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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1804.379821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.379821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.682134 (E_RNA) where: Base-Base interactions energy: -1244.480 where: short stacking energy: -510.773 Base-Backbone interact. energy: -2.991 local terms energy: -564.210745 where: bonds (distance) C4'-P energy: -105.422 bonds (distance) P-C4' energy: -101.662 flat angles C4'-P-C4' energy: -123.557 flat angles P-C4'-P energy: -76.790 tors. eta vs tors. theta energy: -156.780 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1680.031769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.031769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.488785 (E_RNA) where: Base-Base interactions energy: -1152.368 where: short stacking energy: -480.164 Base-Backbone interact. energy: 3.248 local terms energy: -539.368486 where: bonds (distance) C4'-P energy: -99.396 bonds (distance) P-C4' energy: -111.292 flat angles C4'-P-C4' energy: -97.221 flat angles P-C4'-P energy: -82.847 tors. eta vs tors. theta energy: -148.613 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1646.408995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.408995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.836398 (E_RNA) where: Base-Base interactions energy: -1137.778 where: short stacking energy: -454.644 Base-Backbone interact. energy: -0.596 local terms energy: -513.462701 where: bonds (distance) C4'-P energy: -97.460 bonds (distance) P-C4' energy: -83.316 flat angles C4'-P-C4' energy: -129.392 flat angles P-C4'-P energy: -64.077 tors. eta vs tors. theta energy: -139.218 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1537.077584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.077584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.065735 (E_RNA) where: Base-Base interactions energy: -1032.142 where: short stacking energy: -435.869 Base-Backbone interact. energy: -2.137 local terms energy: -512.786508 where: bonds (distance) C4'-P energy: -114.500 bonds (distance) P-C4' energy: -105.993 flat angles C4'-P-C4' energy: -102.511 flat angles P-C4'-P energy: -73.737 tors. eta vs tors. theta energy: -116.045 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1485.450406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.450406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.368767 (E_RNA) where: Base-Base interactions energy: -1002.357 where: short stacking energy: -412.261 Base-Backbone interact. energy: 0.260 local terms energy: -495.271587 where: bonds (distance) C4'-P energy: -107.779 bonds (distance) P-C4' energy: -85.614 flat angles C4'-P-C4' energy: -91.677 flat angles P-C4'-P energy: -75.867 tors. eta vs tors. theta energy: -134.335 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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2176.953531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.953531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.502890 (E_RNA) where: Base-Base interactions energy: -1527.195 where: short stacking energy: -613.371 Base-Backbone interact. energy: -3.234 local terms energy: -654.073856 where: bonds (distance) C4'-P energy: -123.580 bonds (distance) P-C4' energy: -113.641 flat angles C4'-P-C4' energy: -138.528 flat angles P-C4'-P energy: -91.943 tors. eta vs tors. theta energy: -186.381 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2101.939351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.939351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.577983 (E_RNA) where: Base-Base interactions energy: -1452.313 where: short stacking energy: -614.007 Base-Backbone interact. energy: -3.892 local terms energy: -650.373156 where: bonds (distance) C4'-P energy: -109.947 bonds (distance) P-C4' energy: -111.501 flat angles C4'-P-C4' energy: -144.070 flat angles P-C4'-P energy: -91.641 tors. eta vs tors. theta energy: -193.214 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2033.610976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.610976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.937290 (E_RNA) where: Base-Base interactions energy: -1426.256 where: short stacking energy: -602.749 Base-Backbone interact. energy: -4.165 local terms energy: -610.516532 where: bonds (distance) C4'-P energy: -109.699 bonds (distance) P-C4' energy: -94.552 flat angles C4'-P-C4' energy: -137.886 flat angles P-C4'-P energy: -79.279 tors. eta vs tors. theta energy: -189.100 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1900.539867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.114977 (E_RNA) where: Base-Base interactions energy: -1315.590 where: short stacking energy: -523.593 Base-Backbone interact. energy: -0.079 local terms energy: -589.445696 where: bonds (distance) C4'-P energy: -103.452 bonds (distance) P-C4' energy: -108.739 flat angles C4'-P-C4' energy: -124.859 flat angles P-C4'-P energy: -86.867 tors. eta vs tors. theta energy: -165.528 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1847.992115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.992115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.968870 (E_RNA) where: Base-Base interactions energy: -1238.747 where: short stacking energy: -526.186 Base-Backbone interact. energy: -0.018 local terms energy: -615.204039 where: bonds (distance) C4'-P energy: -104.181 bonds (distance) P-C4' energy: -128.343 flat angles C4'-P-C4' energy: -135.154 flat angles P-C4'-P energy: -85.015 tors. eta vs tors. theta energy: -162.511 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1786.264324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.264324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.239247 (E_RNA) where: Base-Base interactions energy: -1214.356 where: short stacking energy: -517.458 Base-Backbone interact. energy: -2.231 local terms energy: -577.651290 where: bonds (distance) C4'-P energy: -122.570 bonds (distance) P-C4' energy: -94.150 flat angles C4'-P-C4' energy: -127.840 flat angles P-C4'-P energy: -76.565 tors. eta vs tors. theta energy: -156.526 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1668.102029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.102029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.792965 (E_RNA) where: Base-Base interactions energy: -1142.600 where: short stacking energy: -480.289 Base-Backbone interact. energy: -1.606 local terms energy: -541.587305 where: bonds (distance) C4'-P energy: -103.010 bonds (distance) P-C4' energy: -103.876 flat angles C4'-P-C4' energy: -104.848 flat angles P-C4'-P energy: -76.381 tors. eta vs tors. theta energy: -153.472 Dist. restrs. and SS energy: 17.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1575.358527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.358527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.539517 (E_RNA) where: Base-Base interactions energy: -1069.821 where: short stacking energy: -460.578 Base-Backbone interact. energy: -2.044 local terms energy: -511.674262 where: bonds (distance) C4'-P energy: -110.644 bonds (distance) P-C4' energy: -88.759 flat angles C4'-P-C4' energy: -119.632 flat angles P-C4'-P energy: -59.734 tors. eta vs tors. theta energy: -132.905 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1546.126090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.126090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.725332 (E_RNA) where: Base-Base interactions energy: -1073.639 where: short stacking energy: -439.746 Base-Backbone interact. energy: -2.705 local terms energy: -477.380807 where: bonds (distance) C4'-P energy: -79.782 bonds (distance) P-C4' energy: -100.099 flat angles C4'-P-C4' energy: -115.600 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -121.292 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1512.166634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.166634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.070753 (E_RNA) where: Base-Base interactions energy: -1044.156 where: short stacking energy: -409.768 Base-Backbone interact. energy: 1.453 local terms energy: -475.367087 where: bonds (distance) C4'-P energy: -100.943 bonds (distance) P-C4' energy: -102.102 flat angles C4'-P-C4' energy: -106.216 flat angles P-C4'-P energy: -52.340 tors. eta vs tors. theta energy: -113.767 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2175.635928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.635928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.606684 (E_RNA) where: Base-Base interactions energy: -1500.871 where: short stacking energy: -600.593 Base-Backbone interact. energy: -1.284 local terms energy: -679.451320 where: bonds (distance) C4'-P energy: -125.348 bonds (distance) P-C4' energy: -130.103 flat angles C4'-P-C4' energy: -145.808 flat angles P-C4'-P energy: -96.212 tors. eta vs tors. theta energy: -181.980 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2136.317557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.317557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.582945 (E_RNA) where: Base-Base interactions energy: -1465.289 where: short stacking energy: -615.771 Base-Backbone interact. energy: -1.454 local terms energy: -673.839627 where: bonds (distance) C4'-P energy: -110.509 bonds (distance) P-C4' energy: -133.105 flat angles C4'-P-C4' energy: -144.252 flat angles P-C4'-P energy: -94.724 tors. eta vs tors. theta energy: -191.250 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2042.451676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.451676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.243938 (E_RNA) where: Base-Base interactions energy: -1412.797 where: short stacking energy: -573.546 Base-Backbone interact. energy: -1.972 local terms energy: -633.474556 where: bonds (distance) C4'-P energy: -113.563 bonds (distance) P-C4' energy: -117.154 flat angles C4'-P-C4' energy: -130.246 flat angles P-C4'-P energy: -88.343 tors. eta vs tors. theta energy: -184.168 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1915.006542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.006542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.651406 (E_RNA) where: Base-Base interactions energy: -1321.556 where: short stacking energy: -548.735 Base-Backbone interact. energy: -2.126 local terms energy: -598.968971 where: bonds (distance) C4'-P energy: -111.383 bonds (distance) P-C4' energy: -125.589 flat angles C4'-P-C4' energy: -121.241 flat angles P-C4'-P energy: -77.673 tors. eta vs tors. theta energy: -163.083 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1869.620495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.620495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.530235 (E_RNA) where: Base-Base interactions energy: -1267.293 where: short stacking energy: -508.553 Base-Backbone interact. energy: -0.127 local terms energy: -613.110322 where: bonds (distance) C4'-P energy: -112.029 bonds (distance) P-C4' energy: -115.276 flat angles C4'-P-C4' energy: -134.832 flat angles P-C4'-P energy: -88.003 tors. eta vs tors. theta energy: -162.970 Dist. restrs. and SS energy: 10.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1774.043309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.043309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.482106 (E_RNA) where: Base-Base interactions energy: -1208.211 where: short stacking energy: -504.402 Base-Backbone interact. energy: 0.606 local terms energy: -574.877258 where: bonds (distance) C4'-P energy: -114.876 bonds (distance) P-C4' energy: -111.002 flat angles C4'-P-C4' energy: -119.796 flat angles P-C4'-P energy: -76.954 tors. eta vs tors. theta energy: -152.250 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1659.310559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.310559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.415603 (E_RNA) where: Base-Base interactions energy: -1159.898 where: short stacking energy: -475.601 Base-Backbone interact. energy: 3.009 local terms energy: -513.526981 where: bonds (distance) C4'-P energy: -87.608 bonds (distance) P-C4' energy: -89.268 flat angles C4'-P-C4' energy: -130.596 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -150.963 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: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1576.415818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.415818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.878625 (E_RNA) where: Base-Base interactions energy: -1071.349 where: short stacking energy: -442.394 Base-Backbone interact. energy: -1.989 local terms energy: -513.540842 where: bonds (distance) C4'-P energy: -103.832 bonds (distance) P-C4' energy: -108.804 flat angles C4'-P-C4' energy: -103.461 flat angles P-C4'-P energy: -69.157 tors. eta vs tors. theta energy: -128.286 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1524.233447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.233447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.198801 (E_RNA) where: Base-Base interactions energy: -1044.433 where: short stacking energy: -423.827 Base-Backbone interact. energy: -2.135 local terms energy: -490.630695 where: bonds (distance) C4'-P energy: -91.136 bonds (distance) P-C4' energy: -96.656 flat angles C4'-P-C4' energy: -104.335 flat angles P-C4'-P energy: -71.748 tors. eta vs tors. theta energy: -126.756 Dist. restrs. and SS energy: 12.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1444.588067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.588067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.459243 (E_RNA) where: Base-Base interactions energy: -990.549 where: short stacking energy: -411.984 Base-Backbone interact. energy: -2.990 local terms energy: -456.919823 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -119.234 flat angles C4'-P-C4' energy: -103.115 flat angles P-C4'-P energy: -59.264 tors. eta vs tors. theta energy: -106.617 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2165.062301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.062301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.949390 (E_RNA) where: Base-Base interactions energy: -1528.044 where: short stacking energy: -611.291 Base-Backbone interact. energy: -2.375 local terms energy: -642.530303 where: bonds (distance) C4'-P energy: -116.038 bonds (distance) P-C4' energy: -118.643 flat angles C4'-P-C4' energy: -129.957 flat angles P-C4'-P energy: -96.296 tors. eta vs tors. theta energy: -181.596 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2103.246714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.246714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.913356 (E_RNA) where: Base-Base interactions energy: -1431.960 where: short stacking energy: -607.781 Base-Backbone interact. energy: -1.022 local terms energy: -673.931386 where: bonds (distance) C4'-P energy: -117.472 bonds (distance) P-C4' energy: -130.539 flat angles C4'-P-C4' energy: -142.965 flat angles P-C4'-P energy: -94.006 tors. eta vs tors. theta energy: -188.949 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2058.238581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.238581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.941672 (E_RNA) where: Base-Base interactions energy: -1415.438 where: short stacking energy: -602.277 Base-Backbone interact. energy: 1.107 local terms energy: -652.610562 where: bonds (distance) C4'-P energy: -128.689 bonds (distance) P-C4' energy: -112.771 flat angles C4'-P-C4' energy: -136.905 flat angles P-C4'-P energy: -80.568 tors. eta vs tors. theta energy: -193.676 Dist. restrs. and SS energy: 8.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1893.996008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.996008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.229214 (E_RNA) where: Base-Base interactions energy: -1286.784 where: short stacking energy: -526.473 Base-Backbone interact. energy: -0.953 local terms energy: -611.492170 where: bonds (distance) C4'-P energy: -109.778 bonds (distance) P-C4' energy: -129.676 flat angles C4'-P-C4' energy: -123.277 flat angles P-C4'-P energy: -87.604 tors. eta vs tors. theta energy: -161.158 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1890.184483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.184483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.558729 (E_RNA) where: Base-Base interactions energy: -1265.641 where: short stacking energy: -539.929 Base-Backbone interact. energy: 2.626 local terms energy: -633.543500 where: bonds (distance) C4'-P energy: -114.695 bonds (distance) P-C4' energy: -127.343 flat angles C4'-P-C4' energy: -129.186 flat angles P-C4'-P energy: -87.827 tors. eta vs tors. theta energy: -174.493 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1817.877292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.877292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.031403 (E_RNA) where: Base-Base interactions energy: -1263.810 where: short stacking energy: -549.635 Base-Backbone interact. energy: -2.320 local terms energy: -563.901639 where: bonds (distance) C4'-P energy: -100.736 bonds (distance) P-C4' energy: -109.940 flat angles C4'-P-C4' energy: -129.909 flat angles P-C4'-P energy: -60.349 tors. eta vs tors. theta energy: -162.968 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1652.921248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.921248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.504122 (E_RNA) where: Base-Base interactions energy: -1127.857 where: short stacking energy: -492.283 Base-Backbone interact. energy: 0.979 local terms energy: -534.626751 where: bonds (distance) C4'-P energy: -102.625 bonds (distance) P-C4' energy: -127.473 flat angles C4'-P-C4' energy: -106.900 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -137.051 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1628.607237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.607237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.279168 (E_RNA) where: Base-Base interactions energy: -1087.055 where: short stacking energy: -464.764 Base-Backbone interact. energy: 0.853 local terms energy: -551.077553 where: bonds (distance) C4'-P energy: -110.287 bonds (distance) P-C4' energy: -103.894 flat angles C4'-P-C4' energy: -119.884 flat angles P-C4'-P energy: -81.474 tors. eta vs tors. theta energy: -135.538 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1522.557544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.557544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.934769 (E_RNA) where: Base-Base interactions energy: -1025.335 where: short stacking energy: -443.881 Base-Backbone interact. energy: -2.242 local terms energy: -503.357804 where: bonds (distance) C4'-P energy: -99.521 bonds (distance) P-C4' energy: -103.311 flat angles C4'-P-C4' energy: -111.715 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -127.781 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1435.830782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.830782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.682857 (E_RNA) where: Base-Base interactions energy: -989.977 where: short stacking energy: -411.358 Base-Backbone interact. energy: 2.556 local terms energy: -456.261826 where: bonds (distance) C4'-P energy: -80.065 bonds (distance) P-C4' energy: -95.757 flat angles C4'-P-C4' energy: -117.690 flat angles P-C4'-P energy: -62.799 tors. eta vs tors. theta energy: -99.949 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2170.320907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.320907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.963907 (E_RNA) where: Base-Base interactions energy: -1530.268 where: short stacking energy: -606.597 Base-Backbone interact. energy: 0.764 local terms energy: -648.459141 where: bonds (distance) C4'-P energy: -114.135 bonds (distance) P-C4' energy: -115.414 flat angles C4'-P-C4' energy: -144.107 flat angles P-C4'-P energy: -89.169 tors. eta vs tors. theta energy: -185.634 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2127.177338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.177338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.883671 (E_RNA) where: Base-Base interactions energy: -1451.483 where: short stacking energy: -597.633 Base-Backbone interact. energy: -2.818 local terms energy: -675.582762 where: bonds (distance) C4'-P energy: -123.922 bonds (distance) P-C4' energy: -127.456 flat angles C4'-P-C4' energy: -139.654 flat angles P-C4'-P energy: -92.958 tors. eta vs tors. theta energy: -191.593 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2045.404873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.404873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.908703 (E_RNA) where: Base-Base interactions energy: -1397.405 where: short stacking energy: -579.056 Base-Backbone interact. energy: -1.813 local terms energy: -652.690724 where: bonds (distance) C4'-P energy: -117.009 bonds (distance) P-C4' energy: -120.914 flat angles C4'-P-C4' energy: -141.436 flat angles P-C4'-P energy: -88.724 tors. eta vs tors. theta energy: -184.607 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1941.579847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.579847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.767202 (E_RNA) where: Base-Base interactions energy: -1319.016 where: short stacking energy: -576.470 Base-Backbone interact. energy: -1.524 local terms energy: -627.226794 where: bonds (distance) C4'-P energy: -107.177 bonds (distance) P-C4' energy: -116.231 flat angles C4'-P-C4' energy: -138.982 flat angles P-C4'-P energy: -88.982 tors. eta vs tors. theta energy: -175.854 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1903.389640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.389640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.930004 (E_RNA) where: Base-Base interactions energy: -1285.272 where: short stacking energy: -554.270 Base-Backbone interact. energy: -1.895 local terms energy: -622.762581 where: bonds (distance) C4'-P energy: -104.754 bonds (distance) P-C4' energy: -121.116 flat angles C4'-P-C4' energy: -126.845 flat angles P-C4'-P energy: -91.547 tors. eta vs tors. theta energy: -178.501 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1811.657409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.657409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.192645 (E_RNA) where: Base-Base interactions energy: -1241.340 where: short stacking energy: -516.207 Base-Backbone interact. energy: 1.951 local terms energy: -579.803061 where: bonds (distance) C4'-P energy: -100.282 bonds (distance) P-C4' energy: -114.697 flat angles C4'-P-C4' energy: -121.649 flat angles P-C4'-P energy: -74.400 tors. eta vs tors. theta energy: -168.775 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1689.157870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.157870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.723534 (E_RNA) where: Base-Base interactions energy: -1149.465 where: short stacking energy: -485.719 Base-Backbone interact. energy: -1.612 local terms energy: -543.647157 where: bonds (distance) C4'-P energy: -108.857 bonds (distance) P-C4' energy: -107.259 flat angles C4'-P-C4' energy: -119.825 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -138.669 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1569.488529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.488529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.017049 (E_RNA) where: Base-Base interactions energy: -1078.122 where: short stacking energy: -456.609 Base-Backbone interact. energy: 3.062 local terms energy: -505.957353 where: bonds (distance) C4'-P energy: -105.884 bonds (distance) P-C4' energy: -104.013 flat angles C4'-P-C4' energy: -93.778 flat angles P-C4'-P energy: -73.825 tors. eta vs tors. theta energy: -128.457 Dist. restrs. and SS energy: 11.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1537.782342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.782342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.923881 (E_RNA) where: Base-Base interactions energy: -1047.967 where: short stacking energy: -431.227 Base-Backbone interact. energy: -2.900 local terms energy: -494.056970 where: bonds (distance) C4'-P energy: -80.102 bonds (distance) P-C4' energy: -91.714 flat angles C4'-P-C4' energy: -108.914 flat angles P-C4'-P energy: -79.160 tors. eta vs tors. theta energy: -134.166 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1424.124770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.124770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.167445 (E_RNA) where: Base-Base interactions energy: -987.142 where: short stacking energy: -400.490 Base-Backbone interact. energy: -1.860 local terms energy: -445.165095 where: bonds (distance) C4'-P energy: -81.084 bonds (distance) P-C4' energy: -95.993 flat angles C4'-P-C4' energy: -101.351 flat angles P-C4'-P energy: -60.761 tors. eta vs tors. theta energy: -105.976 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2183.590223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.590223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.602042 (E_RNA) where: Base-Base interactions energy: -1522.823 where: short stacking energy: -610.400 Base-Backbone interact. energy: 2.983 local terms energy: -672.761209 where: bonds (distance) C4'-P energy: -120.065 bonds (distance) P-C4' energy: -126.028 flat angles C4'-P-C4' energy: -138.613 flat angles P-C4'-P energy: -100.504 tors. eta vs tors. theta energy: -187.551 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2089.321386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.321386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.105728 (E_RNA) where: Base-Base interactions energy: -1436.903 where: short stacking energy: -598.798 Base-Backbone interact. energy: -1.829 local terms energy: -657.373697 where: bonds (distance) C4'-P energy: -119.529 bonds (distance) P-C4' energy: -125.898 flat angles C4'-P-C4' energy: -133.489 flat angles P-C4'-P energy: -89.424 tors. eta vs tors. theta energy: -189.033 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2039.764842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.764842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.584322 (E_RNA) where: Base-Base interactions energy: -1386.814 where: short stacking energy: -587.887 Base-Backbone interact. energy: 2.928 local terms energy: -664.698191 where: bonds (distance) C4'-P energy: -125.533 bonds (distance) P-C4' energy: -118.142 flat angles C4'-P-C4' energy: -138.622 flat angles P-C4'-P energy: -91.467 tors. eta vs tors. theta energy: -190.934 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1941.377028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.377028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.740645 (E_RNA) where: Base-Base interactions energy: -1357.550 where: short stacking energy: -597.449 Base-Backbone interact. energy: -2.718 local terms energy: -586.472525 where: bonds (distance) C4'-P energy: -89.268 bonds (distance) P-C4' energy: -118.712 flat angles C4'-P-C4' energy: -115.931 flat angles P-C4'-P energy: -85.726 tors. eta vs tors. theta energy: -176.836 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1913.398513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.398513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.752224 (E_RNA) where: Base-Base interactions energy: -1309.300 where: short stacking energy: -568.211 Base-Backbone interact. energy: -1.010 local terms energy: -612.442268 where: bonds (distance) C4'-P energy: -106.658 bonds (distance) P-C4' energy: -120.271 flat angles C4'-P-C4' energy: -119.454 flat angles P-C4'-P energy: -76.262 tors. eta vs tors. theta energy: -189.797 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1809.673258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.673258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.762176 (E_RNA) where: Base-Base interactions energy: -1227.133 where: short stacking energy: -519.545 Base-Backbone interact. energy: -1.193 local terms energy: -585.436125 where: bonds (distance) C4'-P energy: -109.773 bonds (distance) P-C4' energy: -109.282 flat angles C4'-P-C4' energy: -123.356 flat angles P-C4'-P energy: -86.569 tors. eta vs tors. theta energy: -156.456 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1657.743282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.743282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.306345 (E_RNA) where: Base-Base interactions energy: -1122.472 where: short stacking energy: -484.548 Base-Backbone interact. energy: -2.995 local terms energy: -538.838933 where: bonds (distance) C4'-P energy: -102.212 bonds (distance) P-C4' energy: -104.853 flat angles C4'-P-C4' energy: -115.971 flat angles P-C4'-P energy: -77.584 tors. eta vs tors. theta energy: -138.219 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1608.231452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.231452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.843302 (E_RNA) where: Base-Base interactions energy: -1093.504 where: short stacking energy: -475.285 Base-Backbone interact. energy: 0.044 local terms energy: -528.383187 where: bonds (distance) C4'-P energy: -108.080 bonds (distance) P-C4' energy: -91.291 flat angles C4'-P-C4' energy: -120.385 flat angles P-C4'-P energy: -64.002 tors. eta vs tors. theta energy: -144.625 Dist. restrs. and SS energy: 13.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1647.439410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.439410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.938749 (E_RNA) where: Base-Base interactions energy: -1114.192 where: short stacking energy: -473.039 Base-Backbone interact. energy: -2.354 local terms energy: -538.392804 where: bonds (distance) C4'-P energy: -105.427 bonds (distance) P-C4' energy: -97.070 flat angles C4'-P-C4' energy: -115.298 flat angles P-C4'-P energy: -77.982 tors. eta vs tors. theta energy: -142.616 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1443.579043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.579043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.818656 (E_RNA) where: Base-Base interactions energy: -1010.351 where: short stacking energy: -422.276 Base-Backbone interact. energy: -0.632 local terms energy: -441.835594 where: bonds (distance) C4'-P energy: -79.267 bonds (distance) P-C4' energy: -78.770 flat angles C4'-P-C4' energy: -107.823 flat angles P-C4'-P energy: -67.812 tors. eta vs tors. theta energy: -108.164 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2202.950094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.950094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.027691 (E_RNA) where: Base-Base interactions energy: -1533.077 where: short stacking energy: -618.560 Base-Backbone interact. energy: -2.788 local terms energy: -673.163001 where: bonds (distance) C4'-P energy: -115.852 bonds (distance) P-C4' energy: -120.088 flat angles C4'-P-C4' energy: -137.332 flat angles P-C4'-P energy: -102.392 tors. eta vs tors. theta energy: -197.498 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2142.426469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.426469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.130739 (E_RNA) where: Base-Base interactions energy: -1479.306 where: short stacking energy: -625.915 Base-Backbone interact. energy: 0.760 local terms energy: -667.584530 where: bonds (distance) C4'-P energy: -109.353 bonds (distance) P-C4' energy: -126.619 flat angles C4'-P-C4' energy: -146.802 flat angles P-C4'-P energy: -87.628 tors. eta vs tors. theta energy: -197.182 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2061.011949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.011949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.768025 (E_RNA) where: Base-Base interactions energy: -1395.810 where: short stacking energy: -600.583 Base-Backbone interact. energy: -2.550 local terms energy: -670.408484 where: bonds (distance) C4'-P energy: -122.583 bonds (distance) P-C4' energy: -136.520 flat angles C4'-P-C4' energy: -127.024 flat angles P-C4'-P energy: -89.215 tors. eta vs tors. theta energy: -195.067 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1932.808329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.808329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.178739 (E_RNA) where: Base-Base interactions energy: -1333.849 where: short stacking energy: -557.481 Base-Backbone interact. energy: -3.428 local terms energy: -601.902217 where: bonds (distance) C4'-P energy: -102.221 bonds (distance) P-C4' energy: -110.064 flat angles C4'-P-C4' energy: -136.330 flat angles P-C4'-P energy: -82.827 tors. eta vs tors. theta energy: -170.460 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1889.889608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.889608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.755104 (E_RNA) where: Base-Base interactions energy: -1291.256 where: short stacking energy: -548.186 Base-Backbone interact. energy: -0.796 local terms energy: -605.702397 where: bonds (distance) C4'-P energy: -102.432 bonds (distance) P-C4' energy: -122.395 flat angles C4'-P-C4' energy: -119.782 flat angles P-C4'-P energy: -86.827 tors. eta vs tors. theta energy: -174.266 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1792.018173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.018173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.585010 (E_RNA) where: Base-Base interactions energy: -1246.277 where: short stacking energy: -515.343 Base-Backbone interact. energy: 0.417 local terms energy: -551.724966 where: bonds (distance) C4'-P energy: -90.553 bonds (distance) P-C4' energy: -107.193 flat angles C4'-P-C4' energy: -126.131 flat angles P-C4'-P energy: -61.490 tors. eta vs tors. theta energy: -166.358 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1714.887301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.887301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.090718 (E_RNA) where: Base-Base interactions energy: -1186.124 where: short stacking energy: -498.284 Base-Backbone interact. energy: -2.560 local terms energy: -531.407023 where: bonds (distance) C4'-P energy: -72.170 bonds (distance) P-C4' energy: -105.012 flat angles C4'-P-C4' energy: -125.356 flat angles P-C4'-P energy: -81.102 tors. eta vs tors. theta energy: -147.767 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1620.737490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.737490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.301709 (E_RNA) where: Base-Base interactions energy: -1082.712 where: short stacking energy: -454.454 Base-Backbone interact. energy: -1.227 local terms energy: -544.362238 where: bonds (distance) C4'-P energy: -113.157 bonds (distance) P-C4' energy: -118.974 flat angles C4'-P-C4' energy: -101.589 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -140.017 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1595.065099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.065099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.363654 (E_RNA) where: Base-Base interactions energy: -1099.518 where: short stacking energy: -445.858 Base-Backbone interact. energy: -1.699 local terms energy: -503.146643 where: bonds (distance) C4'-P energy: -96.301 bonds (distance) P-C4' energy: -117.995 flat angles C4'-P-C4' energy: -93.928 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -141.845 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1403.605447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.605447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.816750 (E_RNA) where: Base-Base interactions energy: -959.284 where: short stacking energy: -387.378 Base-Backbone interact. energy: -0.545 local terms energy: -448.988605 where: bonds (distance) C4'-P energy: -80.858 bonds (distance) P-C4' energy: -117.287 flat angles C4'-P-C4' energy: -99.846 flat angles P-C4'-P energy: -45.846 tors. eta vs tors. theta energy: -105.151 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2192.308059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.308059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.728003 (E_RNA) where: Base-Base interactions energy: -1525.064 where: short stacking energy: -616.670 Base-Backbone interact. energy: -2.838 local terms energy: -672.826389 where: bonds (distance) C4'-P energy: -119.542 bonds (distance) P-C4' energy: -126.351 flat angles C4'-P-C4' energy: -140.738 flat angles P-C4'-P energy: -88.942 tors. eta vs tors. theta energy: -197.253 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2103.975311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.975311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.818266 (E_RNA) where: Base-Base interactions energy: -1439.558 where: short stacking energy: -598.231 Base-Backbone interact. energy: -0.429 local terms energy: -668.831164 where: bonds (distance) C4'-P energy: -126.864 bonds (distance) P-C4' energy: -131.426 flat angles C4'-P-C4' energy: -138.393 flat angles P-C4'-P energy: -87.969 tors. eta vs tors. theta energy: -184.179 Dist. restrs. and SS energy: 4.843 (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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2025.988743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.988743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.484769 (E_RNA) where: Base-Base interactions energy: -1380.261 where: short stacking energy: -580.641 Base-Backbone interact. energy: -2.345 local terms energy: -651.879033 where: bonds (distance) C4'-P energy: -120.187 bonds (distance) P-C4' energy: -117.343 flat angles C4'-P-C4' energy: -135.500 flat angles P-C4'-P energy: -95.688 tors. eta vs tors. theta energy: -183.161 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1930.086935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.086935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.951243 (E_RNA) where: Base-Base interactions energy: -1314.088 where: short stacking energy: -553.353 Base-Backbone interact. energy: -0.184 local terms energy: -621.679231 where: bonds (distance) C4'-P energy: -104.353 bonds (distance) P-C4' energy: -119.128 flat angles C4'-P-C4' energy: -126.217 flat angles P-C4'-P energy: -90.306 tors. eta vs tors. theta energy: -181.675 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1875.485410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.485410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.031416 (E_RNA) where: Base-Base interactions energy: -1275.178 where: short stacking energy: -562.947 Base-Backbone interact. energy: -0.698 local terms energy: -605.155209 where: bonds (distance) C4'-P energy: -97.066 bonds (distance) P-C4' energy: -122.995 flat angles C4'-P-C4' energy: -123.064 flat angles P-C4'-P energy: -80.266 tors. eta vs tors. theta energy: -181.764 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1753.152754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.152754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.520568 (E_RNA) where: Base-Base interactions energy: -1171.332 where: short stacking energy: -501.651 Base-Backbone interact. energy: -1.735 local terms energy: -583.453591 where: bonds (distance) C4'-P energy: -116.607 bonds (distance) P-C4' energy: -104.123 flat angles C4'-P-C4' energy: -127.664 flat angles P-C4'-P energy: -84.683 tors. eta vs tors. theta energy: -150.376 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1671.953136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.953136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.793457 (E_RNA) where: Base-Base interactions energy: -1142.583 where: short stacking energy: -469.798 Base-Backbone interact. energy: -3.020 local terms energy: -529.190036 where: bonds (distance) C4'-P energy: -107.116 bonds (distance) P-C4' energy: -99.225 flat angles C4'-P-C4' energy: -113.314 flat angles P-C4'-P energy: -82.593 tors. eta vs tors. theta energy: -126.942 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1609.190092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.190092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.529905 (E_RNA) where: Base-Base interactions energy: -1076.514 where: short stacking energy: -468.830 Base-Backbone interact. energy: 4.529 local terms energy: -542.544606 where: bonds (distance) C4'-P energy: -99.512 bonds (distance) P-C4' energy: -112.039 flat angles C4'-P-C4' energy: -127.392 flat angles P-C4'-P energy: -78.031 tors. eta vs tors. theta energy: -125.570 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1543.741689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.741689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.083416 (E_RNA) where: Base-Base interactions energy: -1037.712 where: short stacking energy: -426.207 Base-Backbone interact. energy: 0.511 local terms energy: -513.882854 where: bonds (distance) C4'-P energy: -106.729 bonds (distance) P-C4' energy: -108.947 flat angles C4'-P-C4' energy: -107.295 flat angles P-C4'-P energy: -75.055 tors. eta vs tors. theta energy: -115.857 Dist. restrs. and SS energy: 7.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1433.653617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.653617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.859875 (E_RNA) where: Base-Base interactions energy: -983.465 where: short stacking energy: -395.698 Base-Backbone interact. energy: 2.629 local terms energy: -467.024122 where: bonds (distance) C4'-P energy: -115.063 bonds (distance) P-C4' energy: -81.584 flat angles C4'-P-C4' energy: -100.053 flat angles P-C4'-P energy: -63.211 tors. eta vs tors. theta energy: -107.114 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2189.152708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.173320 (E_RNA) where: Base-Base interactions energy: -1517.131 where: short stacking energy: -607.691 Base-Backbone interact. energy: -0.457 local terms energy: -680.586118 where: bonds (distance) C4'-P energy: -133.649 bonds (distance) P-C4' energy: -112.790 flat angles C4'-P-C4' energy: -150.586 flat angles P-C4'-P energy: -98.292 tors. eta vs tors. theta energy: -185.268 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2119.872554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.872554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.188439 (E_RNA) where: Base-Base interactions energy: -1472.777 where: short stacking energy: -631.148 Base-Backbone interact. energy: -3.728 local terms energy: -646.683554 where: bonds (distance) C4'-P energy: -122.872 bonds (distance) P-C4' energy: -112.059 flat angles C4'-P-C4' energy: -140.269 flat angles P-C4'-P energy: -82.518 tors. eta vs tors. theta energy: -188.966 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2039.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.733648 (E_RNA) where: Base-Base interactions energy: -1387.077 where: short stacking energy: -595.734 Base-Backbone interact. energy: -3.519 local terms energy: -656.137202 where: bonds (distance) C4'-P energy: -124.078 bonds (distance) P-C4' energy: -132.721 flat angles C4'-P-C4' energy: -126.631 flat angles P-C4'-P energy: -86.610 tors. eta vs tors. theta energy: -186.097 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1977.454519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.454519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.005982 (E_RNA) where: Base-Base interactions energy: -1355.159 where: short stacking energy: -588.499 Base-Backbone interact. energy: -0.544 local terms energy: -628.302962 where: bonds (distance) C4'-P energy: -109.557 bonds (distance) P-C4' energy: -116.716 flat angles C4'-P-C4' energy: -126.775 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -192.545 Dist. restrs. and SS energy: 6.551 (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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1885.742060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.742060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.132190 (E_RNA) where: Base-Base interactions energy: -1264.714 where: short stacking energy: -518.696 Base-Backbone interact. energy: -0.588 local terms energy: -627.830839 where: bonds (distance) C4'-P energy: -109.085 bonds (distance) P-C4' energy: -117.159 flat angles C4'-P-C4' energy: -136.812 flat angles P-C4'-P energy: -93.638 tors. eta vs tors. theta energy: -171.137 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1788.559325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.559325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.395067 (E_RNA) where: Base-Base interactions energy: -1258.335 where: short stacking energy: -508.175 Base-Backbone interact. energy: -2.101 local terms energy: -534.959002 where: bonds (distance) C4'-P energy: -106.745 bonds (distance) P-C4' energy: -100.813 flat angles C4'-P-C4' energy: -110.485 flat angles P-C4'-P energy: -58.567 tors. eta vs tors. theta energy: -158.348 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1652.745232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.745232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.652536 (E_RNA) where: Base-Base interactions energy: -1127.798 where: short stacking energy: -471.963 Base-Backbone interact. energy: -1.597 local terms energy: -536.257703 where: bonds (distance) C4'-P energy: -110.656 bonds (distance) P-C4' energy: -103.733 flat angles C4'-P-C4' energy: -107.185 flat angles P-C4'-P energy: -78.169 tors. eta vs tors. theta energy: -136.515 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1611.349514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.349514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.995649 (E_RNA) where: Base-Base interactions energy: -1092.514 where: short stacking energy: -474.644 Base-Backbone interact. energy: -2.422 local terms energy: -524.059146 where: bonds (distance) C4'-P energy: -100.687 bonds (distance) P-C4' energy: -102.594 flat angles C4'-P-C4' energy: -123.814 flat angles P-C4'-P energy: -60.584 tors. eta vs tors. theta energy: -136.379 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1483.733017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.733017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.707415 (E_RNA) where: Base-Base interactions energy: -1036.114 where: short stacking energy: -433.377 Base-Backbone interact. energy: 1.458 local terms energy: -456.051687 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -95.741 flat angles C4'-P-C4' energy: -113.189 flat angles P-C4'-P energy: -65.014 tors. eta vs tors. theta energy: -122.023 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1476.151713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.151713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.243768 (E_RNA) where: Base-Base interactions energy: -1009.226 where: short stacking energy: -427.676 Base-Backbone interact. energy: -3.000 local terms energy: -473.018199 where: bonds (distance) C4'-P energy: -80.563 bonds (distance) P-C4' energy: -94.164 flat angles C4'-P-C4' energy: -109.882 flat angles P-C4'-P energy: -76.089 tors. eta vs tors. theta energy: -112.320 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2198.409263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.409263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.765531 (E_RNA) where: Base-Base interactions energy: -1514.761 where: short stacking energy: -613.510 Base-Backbone interact. energy: -2.596 local terms energy: -688.408044 where: bonds (distance) C4'-P energy: -129.247 bonds (distance) P-C4' energy: -131.622 flat angles C4'-P-C4' energy: -146.537 flat angles P-C4'-P energy: -92.236 tors. eta vs tors. theta energy: -188.766 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2135.911546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.911546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.191795 (E_RNA) where: Base-Base interactions energy: -1473.690 where: short stacking energy: -603.486 Base-Backbone interact. energy: -2.493 local terms energy: -663.008762 where: bonds (distance) C4'-P energy: -113.990 bonds (distance) P-C4' energy: -126.675 flat angles C4'-P-C4' energy: -138.291 flat angles P-C4'-P energy: -93.714 tors. eta vs tors. theta energy: -190.338 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2021.823723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.823723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.850495 (E_RNA) where: Base-Base interactions energy: -1411.843 where: short stacking energy: -598.728 Base-Backbone interact. energy: -3.999 local terms energy: -612.008168 where: bonds (distance) C4'-P energy: -99.223 bonds (distance) P-C4' energy: -115.095 flat angles C4'-P-C4' energy: -136.517 flat angles P-C4'-P energy: -78.362 tors. eta vs tors. theta energy: -182.812 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1972.312635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.312635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.371720 (E_RNA) where: Base-Base interactions energy: -1345.529 where: short stacking energy: -550.578 Base-Backbone interact. energy: -5.625 local terms energy: -623.218028 where: bonds (distance) C4'-P energy: -98.675 bonds (distance) P-C4' energy: -129.895 flat angles C4'-P-C4' energy: -135.583 flat angles P-C4'-P energy: -81.512 tors. eta vs tors. theta energy: -177.553 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1872.913158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.913158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.745923 (E_RNA) where: Base-Base interactions energy: -1287.972 where: short stacking energy: -539.568 Base-Backbone interact. energy: -2.458 local terms energy: -589.315649 where: bonds (distance) C4'-P energy: -101.254 bonds (distance) P-C4' energy: -101.424 flat angles C4'-P-C4' energy: -132.187 flat angles P-C4'-P energy: -79.093 tors. eta vs tors. theta energy: -175.357 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1809.237808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.237808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.184322 (E_RNA) where: Base-Base interactions energy: -1240.395 where: short stacking energy: -515.692 Base-Backbone interact. energy: -0.884 local terms energy: -571.905601 where: bonds (distance) C4'-P energy: -95.311 bonds (distance) P-C4' energy: -105.880 flat angles C4'-P-C4' energy: -125.507 flat angles P-C4'-P energy: -88.758 tors. eta vs tors. theta energy: -156.450 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1684.576564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.576564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.068213 (E_RNA) where: Base-Base interactions energy: -1145.323 where: short stacking energy: -477.944 Base-Backbone interact. energy: -2.944 local terms energy: -544.801384 where: bonds (distance) C4'-P energy: -109.577 bonds (distance) P-C4' energy: -101.015 flat angles C4'-P-C4' energy: -111.703 flat angles P-C4'-P energy: -86.026 tors. eta vs tors. theta energy: -136.480 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1587.687336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.687336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.082974 (E_RNA) where: Base-Base interactions energy: -1085.563 where: short stacking energy: -460.479 Base-Backbone interact. energy: -2.882 local terms energy: -504.637713 where: bonds (distance) C4'-P energy: -103.027 bonds (distance) P-C4' energy: -86.045 flat angles C4'-P-C4' energy: -113.918 flat angles P-C4'-P energy: -67.350 tors. eta vs tors. theta energy: -134.298 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1479.633244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.633244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.511370 (E_RNA) where: Base-Base interactions energy: -1000.751 where: short stacking energy: -411.024 Base-Backbone interact. energy: 1.840 local terms energy: -493.600951 where: bonds (distance) C4'-P energy: -87.217 bonds (distance) P-C4' energy: -106.321 flat angles C4'-P-C4' energy: -116.064 flat angles P-C4'-P energy: -71.533 tors. eta vs tors. theta energy: -112.466 Dist. restrs. and SS energy: 12.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1399.654120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.654120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.776690 (E_RNA) where: Base-Base interactions energy: -966.478 where: short stacking energy: -379.207 Base-Backbone interact. energy: 3.040 local terms energy: -441.338384 where: bonds (distance) C4'-P energy: -97.192 bonds (distance) P-C4' energy: -96.310 flat angles C4'-P-C4' energy: -95.621 flat angles P-C4'-P energy: -64.069 tors. eta vs tors. theta energy: -88.147 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2225.085188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.085188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.835275 (E_RNA) where: Base-Base interactions energy: -1561.155 where: short stacking energy: -634.129 Base-Backbone interact. energy: -1.786 local terms energy: -670.894103 where: bonds (distance) C4'-P energy: -123.176 bonds (distance) P-C4' energy: -117.770 flat angles C4'-P-C4' energy: -144.391 flat angles P-C4'-P energy: -94.465 tors. eta vs tors. theta energy: -191.092 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2126.003334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.003334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.777472 (E_RNA) where: Base-Base interactions energy: -1453.189 where: short stacking energy: -628.796 Base-Backbone interact. energy: -0.054 local terms energy: -674.534834 where: bonds (distance) C4'-P energy: -122.322 bonds (distance) P-C4' energy: -117.710 flat angles C4'-P-C4' energy: -144.882 flat angles P-C4'-P energy: -95.658 tors. eta vs tors. theta energy: -193.963 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2095.732370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.732370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.035151 (E_RNA) where: Base-Base interactions energy: -1452.482 where: short stacking energy: -604.846 Base-Backbone interact. energy: -5.677 local terms energy: -643.876730 where: bonds (distance) C4'-P energy: -121.739 bonds (distance) P-C4' energy: -117.834 flat angles C4'-P-C4' energy: -134.859 flat angles P-C4'-P energy: -79.442 tors. eta vs tors. theta energy: -190.003 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1968.803885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.704116 (E_RNA) where: Base-Base interactions energy: -1356.795 where: short stacking energy: -568.268 Base-Backbone interact. energy: -4.857 local terms energy: -609.051750 where: bonds (distance) C4'-P energy: -105.230 bonds (distance) P-C4' energy: -108.862 flat angles C4'-P-C4' energy: -125.352 flat angles P-C4'-P energy: -79.378 tors. eta vs tors. theta energy: -190.229 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1866.583890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.583890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.166816 (E_RNA) where: Base-Base interactions energy: -1276.841 where: short stacking energy: -543.309 Base-Backbone interact. energy: -0.991 local terms energy: -593.334980 where: bonds (distance) C4'-P energy: -107.724 bonds (distance) P-C4' energy: -98.759 flat angles C4'-P-C4' energy: -131.212 flat angles P-C4'-P energy: -80.152 tors. eta vs tors. theta energy: -175.488 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1779.967676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.967676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.056270 (E_RNA) where: Base-Base interactions energy: -1196.290 where: short stacking energy: -502.756 Base-Backbone interact. energy: 1.593 local terms energy: -591.358959 where: bonds (distance) C4'-P energy: -98.161 bonds (distance) P-C4' energy: -118.639 flat angles C4'-P-C4' energy: -133.393 flat angles P-C4'-P energy: -81.489 tors. eta vs tors. theta energy: -159.677 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1681.097156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.097156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.758581 (E_RNA) where: Base-Base interactions energy: -1139.476 where: short stacking energy: -493.779 Base-Backbone interact. energy: -0.643 local terms energy: -545.639344 where: bonds (distance) C4'-P energy: -96.981 bonds (distance) P-C4' energy: -113.949 flat angles C4'-P-C4' energy: -116.130 flat angles P-C4'-P energy: -73.897 tors. eta vs tors. theta energy: -144.682 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1617.560281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.560281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.436806 (E_RNA) where: Base-Base interactions energy: -1091.222 where: short stacking energy: -453.399 Base-Backbone interact. energy: -3.268 local terms energy: -535.946394 where: bonds (distance) C4'-P energy: -110.159 bonds (distance) P-C4' energy: -95.750 flat angles C4'-P-C4' energy: -115.816 flat angles P-C4'-P energy: -76.030 tors. eta vs tors. theta energy: -138.191 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1527.760082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.760082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.536286 (E_RNA) where: Base-Base interactions energy: -1030.247 where: short stacking energy: -441.039 Base-Backbone interact. energy: -2.325 local terms energy: -503.964483 where: bonds (distance) C4'-P energy: -95.076 bonds (distance) P-C4' energy: -108.084 flat angles C4'-P-C4' energy: -109.928 flat angles P-C4'-P energy: -56.248 tors. eta vs tors. theta energy: -134.629 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1384.589988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.589988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.439458 (E_RNA) where: Base-Base interactions energy: -919.573 where: short stacking energy: -357.754 Base-Backbone interact. energy: -2.804 local terms energy: -467.062602 where: bonds (distance) C4'-P energy: -87.299 bonds (distance) P-C4' energy: -97.652 flat angles C4'-P-C4' energy: -109.488 flat angles P-C4'-P energy: -73.503 tors. eta vs tors. theta energy: -99.121 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2183.849745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.849745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.187900 (E_RNA) where: Base-Base interactions energy: -1508.066 where: short stacking energy: -603.233 Base-Backbone interact. energy: -3.076 local terms energy: -680.046368 where: bonds (distance) C4'-P energy: -117.571 bonds (distance) P-C4' energy: -125.928 flat angles C4'-P-C4' energy: -143.720 flat angles P-C4'-P energy: -98.189 tors. eta vs tors. theta energy: -194.639 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2114.702724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.702724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.831519 (E_RNA) where: Base-Base interactions energy: -1469.838 where: short stacking energy: -607.690 Base-Backbone interact. energy: -2.996 local terms energy: -643.997049 where: bonds (distance) C4'-P energy: -108.164 bonds (distance) P-C4' energy: -128.274 flat angles C4'-P-C4' energy: -132.211 flat angles P-C4'-P energy: -88.131 tors. eta vs tors. theta energy: -187.217 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2040.149409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.149409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.553150 (E_RNA) where: Base-Base interactions energy: -1435.282 where: short stacking energy: -587.560 Base-Backbone interact. energy: -3.363 local terms energy: -608.908781 where: bonds (distance) C4'-P energy: -102.555 bonds (distance) P-C4' energy: -121.812 flat angles C4'-P-C4' energy: -117.628 flat angles P-C4'-P energy: -87.142 tors. eta vs tors. theta energy: -179.773 Dist. restrs. and SS energy: 7.404 (S_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: 72 Temperature: 1.050000 Total energy: -1933.657324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.657324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.316805 (E_RNA) where: Base-Base interactions energy: -1329.573 where: short stacking energy: -543.102 Base-Backbone interact. energy: -1.530 local terms energy: -606.213804 where: bonds (distance) C4'-P energy: -112.336 bonds (distance) P-C4' energy: -111.328 flat angles C4'-P-C4' energy: -131.052 flat angles P-C4'-P energy: -74.860 tors. eta vs tors. theta energy: -176.638 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1843.921958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.921958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.758519 (E_RNA) where: Base-Base interactions energy: -1271.672 where: short stacking energy: -553.924 Base-Backbone interact. energy: -0.131 local terms energy: -579.956029 where: bonds (distance) C4'-P energy: -109.242 bonds (distance) P-C4' energy: -94.992 flat angles C4'-P-C4' energy: -125.930 flat angles P-C4'-P energy: -71.853 tors. eta vs tors. theta energy: -177.939 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1801.944897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.944897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.049178 (E_RNA) where: Base-Base interactions energy: -1226.625 where: short stacking energy: -521.167 Base-Backbone interact. energy: 4.125 local terms energy: -587.549074 where: bonds (distance) C4'-P energy: -104.322 bonds (distance) P-C4' energy: -112.856 flat angles C4'-P-C4' energy: -120.000 flat angles P-C4'-P energy: -98.416 tors. eta vs tors. theta energy: -151.955 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1698.548157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.548157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.450938 (E_RNA) where: Base-Base interactions energy: -1167.309 where: short stacking energy: -496.660 Base-Backbone interact. energy: -2.653 local terms energy: -532.489287 where: bonds (distance) C4'-P energy: -89.909 bonds (distance) P-C4' energy: -97.119 flat angles C4'-P-C4' energy: -131.228 flat angles P-C4'-P energy: -77.595 tors. eta vs tors. theta energy: -136.638 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1559.987558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.987558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.105910 (E_RNA) where: Base-Base interactions energy: -1069.684 where: short stacking energy: -461.260 Base-Backbone interact. energy: -1.528 local terms energy: -506.893392 where: bonds (distance) C4'-P energy: -76.857 bonds (distance) P-C4' energy: -103.565 flat angles C4'-P-C4' energy: -114.219 flat angles P-C4'-P energy: -61.023 tors. eta vs tors. theta energy: -151.229 Dist. restrs. and SS energy: 18.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1496.378773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.378773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.333463 (E_RNA) where: Base-Base interactions energy: -1043.171 where: short stacking energy: -435.567 Base-Backbone interact. energy: -1.771 local terms energy: -464.391701 where: bonds (distance) C4'-P energy: -80.664 bonds (distance) P-C4' energy: -83.355 flat angles C4'-P-C4' energy: -107.653 flat angles P-C4'-P energy: -57.694 tors. eta vs tors. theta energy: -135.025 Dist. restrs. and SS energy: 12.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1325.181534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.181534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.307477 (E_RNA) where: Base-Base interactions energy: -900.231 where: short stacking energy: -360.174 Base-Backbone interact. energy: -2.691 local terms energy: -433.385423 where: bonds (distance) C4'-P energy: -80.689 bonds (distance) P-C4' energy: -99.964 flat angles C4'-P-C4' energy: -103.789 flat angles P-C4'-P energy: -60.645 tors. eta vs tors. theta energy: -88.298 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2217.409447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.409447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.365418 (E_RNA) where: Base-Base interactions energy: -1537.505 where: short stacking energy: -628.978 Base-Backbone interact. energy: -2.309 local terms energy: -684.551180 where: bonds (distance) C4'-P energy: -129.025 bonds (distance) P-C4' energy: -130.876 flat angles C4'-P-C4' energy: -130.721 flat angles P-C4'-P energy: -101.499 tors. eta vs tors. theta energy: -192.431 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2107.371788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.371788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.075163 (E_RNA) where: Base-Base interactions energy: -1458.745 where: short stacking energy: -607.726 Base-Backbone interact. energy: -2.942 local terms energy: -648.387326 where: bonds (distance) C4'-P energy: -119.254 bonds (distance) P-C4' energy: -122.659 flat angles C4'-P-C4' energy: -136.159 flat angles P-C4'-P energy: -76.053 tors. eta vs tors. theta energy: -194.263 Dist. restrs. and SS energy: 2.703 (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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2051.832971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.832971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.820418 (E_RNA) where: Base-Base interactions energy: -1418.506 where: short stacking energy: -601.873 Base-Backbone interact. energy: -2.222 local terms energy: -639.092308 where: bonds (distance) C4'-P energy: -108.810 bonds (distance) P-C4' energy: -126.244 flat angles C4'-P-C4' energy: -131.150 flat angles P-C4'-P energy: -78.227 tors. eta vs tors. theta energy: -194.662 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1910.008471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.008471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.400749 (E_RNA) where: Base-Base interactions energy: -1316.509 where: short stacking energy: -546.756 Base-Backbone interact. energy: 0.468 local terms energy: -600.359624 where: bonds (distance) C4'-P energy: -115.414 bonds (distance) P-C4' energy: -119.063 flat angles C4'-P-C4' energy: -125.466 flat angles P-C4'-P energy: -75.514 tors. eta vs tors. theta energy: -164.903 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1855.537537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.537537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.145951 (E_RNA) where: Base-Base interactions energy: -1266.083 where: short stacking energy: -515.981 Base-Backbone interact. energy: -1.130 local terms energy: -590.933178 where: bonds (distance) C4'-P energy: -112.339 bonds (distance) P-C4' energy: -119.181 flat angles C4'-P-C4' energy: -118.963 flat angles P-C4'-P energy: -73.463 tors. eta vs tors. theta energy: -166.986 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1736.953548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.953548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.263943 (E_RNA) where: Base-Base interactions energy: -1172.752 where: short stacking energy: -499.694 Base-Backbone interact. energy: -0.165 local terms energy: -570.347695 where: bonds (distance) C4'-P energy: -105.210 bonds (distance) P-C4' energy: -112.442 flat angles C4'-P-C4' energy: -122.038 flat angles P-C4'-P energy: -70.309 tors. eta vs tors. theta energy: -160.349 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1708.508327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.508327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.526419 (E_RNA) where: Base-Base interactions energy: -1151.213 where: short stacking energy: -497.467 Base-Backbone interact. energy: -1.959 local terms energy: -564.354561 where: bonds (distance) C4'-P energy: -107.403 bonds (distance) P-C4' energy: -97.573 flat angles C4'-P-C4' energy: -119.131 flat angles P-C4'-P energy: -83.512 tors. eta vs tors. theta energy: -156.735 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1556.172614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.172614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.371909 (E_RNA) where: Base-Base interactions energy: -1061.292 where: short stacking energy: -438.829 Base-Backbone interact. energy: 0.950 local terms energy: -501.030044 where: bonds (distance) C4'-P energy: -98.949 bonds (distance) P-C4' energy: -98.060 flat angles C4'-P-C4' energy: -105.754 flat angles P-C4'-P energy: -69.743 tors. eta vs tors. theta energy: -128.525 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1486.883919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.883919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.451414 (E_RNA) where: Base-Base interactions energy: -1031.392 where: short stacking energy: -418.654 Base-Backbone interact. energy: -0.281 local terms energy: -469.779034 where: bonds (distance) C4'-P energy: -93.383 bonds (distance) P-C4' energy: -80.935 flat angles C4'-P-C4' energy: -116.641 flat angles P-C4'-P energy: -62.113 tors. eta vs tors. theta energy: -116.706 Dist. restrs. and SS energy: 14.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1370.638825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.638825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.300879 (E_RNA) where: Base-Base interactions energy: -951.173 where: short stacking energy: -396.710 Base-Backbone interact. energy: 6.076 local terms energy: -434.203483 where: bonds (distance) C4'-P energy: -89.326 bonds (distance) P-C4' energy: -64.905 flat angles C4'-P-C4' energy: -105.698 flat angles P-C4'-P energy: -63.411 tors. eta vs tors. theta energy: -110.864 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2192.416177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.416177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.357738 (E_RNA) where: Base-Base interactions energy: -1537.444 where: short stacking energy: -627.274 Base-Backbone interact. energy: -0.469 local terms energy: -661.444289 where: bonds (distance) C4'-P energy: -113.789 bonds (distance) P-C4' energy: -111.576 flat angles C4'-P-C4' energy: -139.545 flat angles P-C4'-P energy: -107.570 tors. eta vs tors. theta energy: -188.964 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2096.536604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.536604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.645577 (E_RNA) where: Base-Base interactions energy: -1439.351 where: short stacking energy: -605.715 Base-Backbone interact. energy: -2.126 local terms energy: -657.167988 where: bonds (distance) C4'-P energy: -109.225 bonds (distance) P-C4' energy: -135.078 flat angles C4'-P-C4' energy: -141.814 flat angles P-C4'-P energy: -89.555 tors. eta vs tors. theta energy: -181.496 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2025.697829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.697829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.881570 (E_RNA) where: Base-Base interactions energy: -1412.728 where: short stacking energy: -592.384 Base-Backbone interact. energy: 0.071 local terms energy: -619.224471 where: bonds (distance) C4'-P energy: -113.331 bonds (distance) P-C4' energy: -113.173 flat angles C4'-P-C4' energy: -131.050 flat angles P-C4'-P energy: -78.343 tors. eta vs tors. theta energy: -183.327 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1900.833798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.833798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.382262 (E_RNA) where: Base-Base interactions energy: -1307.062 where: short stacking energy: -561.393 Base-Backbone interact. energy: -3.772 local terms energy: -593.548248 where: bonds (distance) C4'-P energy: -102.455 bonds (distance) P-C4' energy: -111.631 flat angles C4'-P-C4' energy: -127.548 flat angles P-C4'-P energy: -79.147 tors. eta vs tors. theta energy: -172.768 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1861.655707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.655707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.500079 (E_RNA) where: Base-Base interactions energy: -1269.288 where: short stacking energy: -536.666 Base-Backbone interact. energy: -2.190 local terms energy: -593.022182 where: bonds (distance) C4'-P energy: -107.448 bonds (distance) P-C4' energy: -105.104 flat angles C4'-P-C4' energy: -131.558 flat angles P-C4'-P energy: -83.498 tors. eta vs tors. theta energy: -165.414 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1781.689255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.689255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.348411 (E_RNA) where: Base-Base interactions energy: -1230.453 where: short stacking energy: -515.958 Base-Backbone interact. energy: 1.389 local terms energy: -556.284391 where: bonds (distance) C4'-P energy: -107.392 bonds (distance) P-C4' energy: -89.786 flat angles C4'-P-C4' energy: -119.858 flat angles P-C4'-P energy: -72.568 tors. eta vs tors. theta energy: -166.680 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1754.838148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.838148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.420016 (E_RNA) where: Base-Base interactions energy: -1205.342 where: short stacking energy: -498.675 Base-Backbone interact. energy: -3.117 local terms energy: -549.961417 where: bonds (distance) C4'-P energy: -93.792 bonds (distance) P-C4' energy: -102.673 flat angles C4'-P-C4' energy: -117.992 flat angles P-C4'-P energy: -72.278 tors. eta vs tors. theta energy: -163.227 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1590.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.940058 (E_RNA) where: Base-Base interactions energy: -1095.112 where: short stacking energy: -472.280 Base-Backbone interact. energy: -3.093 local terms energy: -500.734627 where: bonds (distance) C4'-P energy: -98.708 bonds (distance) P-C4' energy: -91.788 flat angles C4'-P-C4' energy: -103.537 flat angles P-C4'-P energy: -73.290 tors. eta vs tors. theta energy: -133.412 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1500.812316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.812316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.305581 (E_RNA) where: Base-Base interactions energy: -1022.008 where: short stacking energy: -408.728 Base-Backbone interact. energy: 1.894 local terms energy: -495.191381 where: bonds (distance) C4'-P energy: -82.194 bonds (distance) P-C4' energy: -113.481 flat angles C4'-P-C4' energy: -106.794 flat angles P-C4'-P energy: -74.238 tors. eta vs tors. theta energy: -118.484 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1375.790699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.790699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.558232 (E_RNA) where: Base-Base interactions energy: -940.052 where: short stacking energy: -394.921 Base-Backbone interact. energy: 2.275 local terms energy: -452.782164 where: bonds (distance) C4'-P energy: -91.086 bonds (distance) P-C4' energy: -112.333 flat angles C4'-P-C4' energy: -99.580 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -105.637 Dist. restrs. and SS energy: 14.768 (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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2176.791522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.791522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.854221 (E_RNA) where: Base-Base interactions energy: -1499.700 where: short stacking energy: -594.917 Base-Backbone interact. energy: -2.084 local terms energy: -681.070695 where: bonds (distance) C4'-P energy: -127.143 bonds (distance) P-C4' energy: -122.386 flat angles C4'-P-C4' energy: -143.362 flat angles P-C4'-P energy: -102.286 tors. eta vs tors. theta energy: -185.894 Dist. restrs. and SS energy: 6.063 (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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2128.030484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.030484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.046046 (E_RNA) where: Base-Base interactions energy: -1469.060 where: short stacking energy: -622.855 Base-Backbone interact. energy: -1.946 local terms energy: -660.039184 where: bonds (distance) C4'-P energy: -116.429 bonds (distance) P-C4' energy: -120.407 flat angles C4'-P-C4' energy: -136.586 flat angles P-C4'-P energy: -98.739 tors. eta vs tors. theta energy: -187.880 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2039.920867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.920867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.111286 (E_RNA) where: Base-Base interactions energy: -1407.311 where: short stacking energy: -592.936 Base-Backbone interact. energy: -2.911 local terms energy: -638.889347 where: bonds (distance) C4'-P energy: -108.048 bonds (distance) P-C4' energy: -113.189 flat angles C4'-P-C4' energy: -132.353 flat angles P-C4'-P energy: -94.954 tors. eta vs tors. theta energy: -190.345 Dist. restrs. and SS energy: 9.190 (S_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: 75 Temperature: 1.050000 Total energy: -1918.162703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.162703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.637326 (E_RNA) where: Base-Base interactions energy: -1297.661 where: short stacking energy: -547.755 Base-Backbone interact. energy: -0.535 local terms energy: -623.441641 where: bonds (distance) C4'-P energy: -117.596 bonds (distance) P-C4' energy: -119.909 flat angles C4'-P-C4' energy: -130.539 flat angles P-C4'-P energy: -82.667 tors. eta vs tors. theta energy: -172.731 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1854.623705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.623705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.370285 (E_RNA) where: Base-Base interactions energy: -1256.642 where: short stacking energy: -524.433 Base-Backbone interact. energy: -3.526 local terms energy: -598.202242 where: bonds (distance) C4'-P energy: -98.905 bonds (distance) P-C4' energy: -118.687 flat angles C4'-P-C4' energy: -128.561 flat angles P-C4'-P energy: -84.788 tors. eta vs tors. theta energy: -167.262 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1845.775766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.775766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.514267 (E_RNA) where: Base-Base interactions energy: -1262.680 where: short stacking energy: -520.464 Base-Backbone interact. energy: 2.142 local terms energy: -589.976491 where: bonds (distance) C4'-P energy: -116.012 bonds (distance) P-C4' energy: -115.232 flat angles C4'-P-C4' energy: -125.916 flat angles P-C4'-P energy: -69.944 tors. eta vs tors. theta energy: -162.873 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1718.780309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.780309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.810559 (E_RNA) where: Base-Base interactions energy: -1178.004 where: short stacking energy: -480.258 Base-Backbone interact. energy: -3.055 local terms energy: -538.751642 where: bonds (distance) C4'-P energy: -85.708 bonds (distance) P-C4' energy: -103.057 flat angles C4'-P-C4' energy: -118.420 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -138.697 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1636.887587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.887587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.426782 (E_RNA) where: Base-Base interactions energy: -1114.952 where: short stacking energy: -484.990 Base-Backbone interact. energy: 1.247 local terms energy: -528.721581 where: bonds (distance) C4'-P energy: -100.274 bonds (distance) P-C4' energy: -107.236 flat angles C4'-P-C4' energy: -105.442 flat angles P-C4'-P energy: -70.453 tors. eta vs tors. theta energy: -145.316 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1549.311978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.311978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.622861 (E_RNA) where: Base-Base interactions energy: -1064.334 where: short stacking energy: -433.370 Base-Backbone interact. energy: -1.139 local terms energy: -497.149066 where: bonds (distance) C4'-P energy: -93.477 bonds (distance) P-C4' energy: -99.440 flat angles C4'-P-C4' energy: -112.408 flat angles P-C4'-P energy: -72.548 tors. eta vs tors. theta energy: -119.277 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1388.462871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.462871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.882217 (E_RNA) where: Base-Base interactions energy: -933.405 where: short stacking energy: -375.965 Base-Backbone interact. energy: -0.057 local terms energy: -465.420328 where: bonds (distance) C4'-P energy: -91.743 bonds (distance) P-C4' energy: -108.562 flat angles C4'-P-C4' energy: -110.673 flat angles P-C4'-P energy: -63.223 tors. eta vs tors. theta energy: -91.219 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2216.451912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.451912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.563865 (E_RNA) where: Base-Base interactions energy: -1529.197 where: short stacking energy: -620.838 Base-Backbone interact. energy: -2.921 local terms energy: -692.445860 where: bonds (distance) C4'-P energy: -122.532 bonds (distance) P-C4' energy: -120.098 flat angles C4'-P-C4' energy: -143.965 flat angles P-C4'-P energy: -108.040 tors. eta vs tors. theta energy: -197.810 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2103.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.022102 (E_RNA) where: Base-Base interactions energy: -1437.011 where: short stacking energy: -585.532 Base-Backbone interact. energy: -2.155 local terms energy: -665.855814 where: bonds (distance) C4'-P energy: -123.394 bonds (distance) P-C4' energy: -107.137 flat angles C4'-P-C4' energy: -134.663 flat angles P-C4'-P energy: -102.763 tors. eta vs tors. theta energy: -197.898 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2036.820936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.820936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.610829 (E_RNA) where: Base-Base interactions energy: -1402.862 where: short stacking energy: -602.621 Base-Backbone interact. energy: -1.553 local terms energy: -640.196396 where: bonds (distance) C4'-P energy: -113.485 bonds (distance) P-C4' energy: -125.197 flat angles C4'-P-C4' energy: -136.070 flat angles P-C4'-P energy: -81.885 tors. eta vs tors. theta energy: -183.560 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1963.472532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.472532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.065479 (E_RNA) where: Base-Base interactions energy: -1338.409 where: short stacking energy: -558.808 Base-Backbone interact. energy: -4.124 local terms energy: -623.531661 where: bonds (distance) C4'-P energy: -101.776 bonds (distance) P-C4' energy: -115.510 flat angles C4'-P-C4' energy: -133.329 flat angles P-C4'-P energy: -92.573 tors. eta vs tors. theta energy: -180.343 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1877.167681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.167681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.815658 (E_RNA) where: Base-Base interactions energy: -1298.116 where: short stacking energy: -523.407 Base-Backbone interact. energy: 4.337 local terms energy: -586.036896 where: bonds (distance) C4'-P energy: -107.552 bonds (distance) P-C4' energy: -111.154 flat angles C4'-P-C4' energy: -114.165 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -167.192 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1870.203597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.203597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.075181 (E_RNA) where: Base-Base interactions energy: -1298.265 where: short stacking energy: -520.782 Base-Backbone interact. energy: -3.587 local terms energy: -573.222772 where: bonds (distance) C4'-P energy: -103.589 bonds (distance) P-C4' energy: -87.634 flat angles C4'-P-C4' energy: -127.734 flat angles P-C4'-P energy: -87.354 tors. eta vs tors. theta energy: -166.911 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1701.644072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.644072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.448998 (E_RNA) where: Base-Base interactions energy: -1180.391 where: short stacking energy: -491.523 Base-Backbone interact. energy: -1.142 local terms energy: -525.915249 where: bonds (distance) C4'-P energy: -105.336 bonds (distance) P-C4' energy: -96.839 flat angles C4'-P-C4' energy: -108.365 flat angles P-C4'-P energy: -67.227 tors. eta vs tors. theta energy: -148.148 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1592.666859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.666859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.493246 (E_RNA) where: Base-Base interactions energy: -1055.885 where: short stacking energy: -447.326 Base-Backbone interact. energy: -1.557 local terms energy: -545.051532 where: bonds (distance) C4'-P energy: -101.345 bonds (distance) P-C4' energy: -107.895 flat angles C4'-P-C4' energy: -121.077 flat angles P-C4'-P energy: -78.381 tors. eta vs tors. theta energy: -136.354 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1503.838938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.838938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.463703 (E_RNA) where: Base-Base interactions energy: -1022.606 where: short stacking energy: -416.854 Base-Backbone interact. energy: -1.105 local terms energy: -487.752656 where: bonds (distance) C4'-P energy: -96.442 bonds (distance) P-C4' energy: -87.590 flat angles C4'-P-C4' energy: -113.182 flat angles P-C4'-P energy: -61.435 tors. eta vs tors. theta energy: -129.104 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1390.173056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.173056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.674859 (E_RNA) where: Base-Base interactions energy: -945.177 where: short stacking energy: -386.243 Base-Backbone interact. energy: -0.640 local terms energy: -463.858540 where: bonds (distance) C4'-P energy: -83.777 bonds (distance) P-C4' energy: -95.363 flat angles C4'-P-C4' energy: -112.433 flat angles P-C4'-P energy: -62.664 tors. eta vs tors. theta energy: -109.621 Dist. restrs. and SS energy: 19.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2196.416683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.416683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.687584 (E_RNA) where: Base-Base interactions energy: -1533.827 where: short stacking energy: -620.808 Base-Backbone interact. energy: -0.547 local terms energy: -669.313606 where: bonds (distance) C4'-P energy: -126.689 bonds (distance) P-C4' energy: -125.854 flat angles C4'-P-C4' energy: -141.963 flat angles P-C4'-P energy: -87.581 tors. eta vs tors. theta energy: -187.227 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2110.978766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.978766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.491601 (E_RNA) where: Base-Base interactions energy: -1434.971 where: short stacking energy: -593.975 Base-Backbone interact. energy: -1.809 local terms energy: -675.711283 where: bonds (distance) C4'-P energy: -130.213 bonds (distance) P-C4' energy: -122.009 flat angles C4'-P-C4' energy: -135.572 flat angles P-C4'-P energy: -97.393 tors. eta vs tors. theta energy: -190.523 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2015.298077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.298077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.180311 (E_RNA) where: Base-Base interactions energy: -1387.477 where: short stacking energy: -594.732 Base-Backbone interact. energy: 0.929 local terms energy: -637.631467 where: bonds (distance) C4'-P energy: -110.390 bonds (distance) P-C4' energy: -113.757 flat angles C4'-P-C4' energy: -134.916 flat angles P-C4'-P energy: -96.018 tors. eta vs tors. theta energy: -182.550 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1973.538876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.538876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.721322 (E_RNA) where: Base-Base interactions energy: -1361.789 where: short stacking energy: -550.093 Base-Backbone interact. energy: -4.897 local terms energy: -609.035570 where: bonds (distance) C4'-P energy: -101.587 bonds (distance) P-C4' energy: -109.612 flat angles C4'-P-C4' energy: -132.080 flat angles P-C4'-P energy: -92.051 tors. eta vs tors. theta energy: -173.706 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1843.099995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.099995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.060305 (E_RNA) where: Base-Base interactions energy: -1256.559 where: short stacking energy: -528.368 Base-Backbone interact. energy: 1.915 local terms energy: -592.416093 where: bonds (distance) C4'-P energy: -111.511 bonds (distance) P-C4' energy: -109.723 flat angles C4'-P-C4' energy: -131.660 flat angles P-C4'-P energy: -78.157 tors. eta vs tors. theta energy: -161.365 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1846.519930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.519930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.318843 (E_RNA) where: Base-Base interactions energy: -1273.653 where: short stacking energy: -535.760 Base-Backbone interact. energy: 0.557 local terms energy: -578.222747 where: bonds (distance) C4'-P energy: -104.685 bonds (distance) P-C4' energy: -107.967 flat angles C4'-P-C4' energy: -127.689 flat angles P-C4'-P energy: -66.143 tors. eta vs tors. theta energy: -171.738 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1691.123557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.123557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.886071 (E_RNA) where: Base-Base interactions energy: -1123.180 where: short stacking energy: -483.488 Base-Backbone interact. energy: -1.902 local terms energy: -569.803420 where: bonds (distance) C4'-P energy: -99.952 bonds (distance) P-C4' energy: -119.897 flat angles C4'-P-C4' energy: -124.310 flat angles P-C4'-P energy: -74.273 tors. eta vs tors. theta energy: -151.372 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1593.038960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.038960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.753273 (E_RNA) where: Base-Base interactions energy: -1078.385 where: short stacking energy: -446.671 Base-Backbone interact. energy: 1.706 local terms energy: -525.073778 where: bonds (distance) C4'-P energy: -89.404 bonds (distance) P-C4' energy: -102.263 flat angles C4'-P-C4' energy: -136.910 flat angles P-C4'-P energy: -68.287 tors. eta vs tors. theta energy: -128.209 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1490.381030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.381030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.868510 (E_RNA) where: Base-Base interactions energy: -984.223 where: short stacking energy: -409.910 Base-Backbone interact. energy: -0.743 local terms energy: -518.902572 where: bonds (distance) C4'-P energy: -103.423 bonds (distance) P-C4' energy: -107.621 flat angles C4'-P-C4' energy: -112.545 flat angles P-C4'-P energy: -78.974 tors. eta vs tors. theta energy: -116.341 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1388.494467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.494467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.984609 (E_RNA) where: Base-Base interactions energy: -978.721 where: short stacking energy: -377.453 Base-Backbone interact. energy: 9.052 local terms energy: -424.315731 where: bonds (distance) C4'-P energy: -93.480 bonds (distance) P-C4' energy: -86.920 flat angles C4'-P-C4' energy: -86.507 flat angles P-C4'-P energy: -62.451 tors. eta vs tors. theta energy: -94.958 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2203.578066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.578066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.550103 (E_RNA) where: Base-Base interactions energy: -1524.027 where: short stacking energy: -640.931 Base-Backbone interact. energy: -2.670 local terms energy: -682.853112 where: bonds (distance) C4'-P energy: -136.143 bonds (distance) P-C4' energy: -126.980 flat angles C4'-P-C4' energy: -138.749 flat angles P-C4'-P energy: -84.376 tors. eta vs tors. theta energy: -196.605 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2114.278152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.278152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.214362 (E_RNA) where: Base-Base interactions energy: -1447.603 where: short stacking energy: -604.707 Base-Backbone interact. energy: -1.073 local terms energy: -667.538353 where: bonds (distance) C4'-P energy: -113.790 bonds (distance) P-C4' energy: -132.706 flat angles C4'-P-C4' energy: -140.914 flat angles P-C4'-P energy: -91.863 tors. eta vs tors. theta energy: -188.266 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2063.992573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.992573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.041064 (E_RNA) where: Base-Base interactions energy: -1433.184 where: short stacking energy: -593.954 Base-Backbone interact. energy: -5.030 local terms energy: -636.827284 where: bonds (distance) C4'-P energy: -103.957 bonds (distance) P-C4' energy: -121.556 flat angles C4'-P-C4' energy: -142.131 flat angles P-C4'-P energy: -91.019 tors. eta vs tors. theta energy: -178.164 Dist. restrs. and SS energy: 11.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1979.148975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.148975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.575271 (E_RNA) where: Base-Base interactions energy: -1353.852 where: short stacking energy: -566.140 Base-Backbone interact. energy: 1.021 local terms energy: -627.743906 where: bonds (distance) C4'-P energy: -113.595 bonds (distance) P-C4' energy: -118.359 flat angles C4'-P-C4' energy: -130.158 flat angles P-C4'-P energy: -89.105 tors. eta vs tors. theta energy: -176.526 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1859.313381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.313381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.139928 (E_RNA) where: Base-Base interactions energy: -1282.919 where: short stacking energy: -544.760 Base-Backbone interact. energy: -1.343 local terms energy: -578.878707 where: bonds (distance) C4'-P energy: -112.175 bonds (distance) P-C4' energy: -94.195 flat angles C4'-P-C4' energy: -115.303 flat angles P-C4'-P energy: -86.031 tors. eta vs tors. theta energy: -171.174 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1844.245589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.245589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.756384 (E_RNA) where: Base-Base interactions energy: -1279.323 where: short stacking energy: -514.173 Base-Backbone interact. energy: -2.050 local terms energy: -569.383121 where: bonds (distance) C4'-P energy: -103.764 bonds (distance) P-C4' energy: -101.050 flat angles C4'-P-C4' energy: -127.620 flat angles P-C4'-P energy: -75.000 tors. eta vs tors. theta energy: -161.949 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1683.975391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.975391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.877188 (E_RNA) where: Base-Base interactions energy: -1136.939 where: short stacking energy: -488.982 Base-Backbone interact. energy: -0.451 local terms energy: -556.487395 where: bonds (distance) C4'-P energy: -88.068 bonds (distance) P-C4' energy: -110.220 flat angles C4'-P-C4' energy: -117.704 flat angles P-C4'-P energy: -74.296 tors. eta vs tors. theta energy: -166.200 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1608.338159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.338159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.996497 (E_RNA) where: Base-Base interactions energy: -1100.757 where: short stacking energy: -467.161 Base-Backbone interact. energy: -1.626 local terms energy: -509.613408 where: bonds (distance) C4'-P energy: -101.649 bonds (distance) P-C4' energy: -92.656 flat angles C4'-P-C4' energy: -120.402 flat angles P-C4'-P energy: -75.745 tors. eta vs tors. theta energy: -119.162 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1518.157915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.157915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.330676 (E_RNA) where: Base-Base interactions energy: -1043.234 where: short stacking energy: -437.140 Base-Backbone interact. energy: -3.274 local terms energy: -484.822894 where: bonds (distance) C4'-P energy: -89.295 bonds (distance) P-C4' energy: -101.081 flat angles C4'-P-C4' energy: -100.164 flat angles P-C4'-P energy: -67.911 tors. eta vs tors. theta energy: -126.372 Dist. restrs. and SS energy: 13.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1408.188117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.188117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.169253 (E_RNA) where: Base-Base interactions energy: -962.618 where: short stacking energy: -377.766 Base-Backbone interact. energy: -2.906 local terms energy: -465.645315 where: bonds (distance) C4'-P energy: -95.718 bonds (distance) P-C4' energy: -103.051 flat angles C4'-P-C4' energy: -101.078 flat angles P-C4'-P energy: -65.619 tors. eta vs tors. theta energy: -100.180 Dist. restrs. and SS energy: 22.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2180.786586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.786586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.942735 (E_RNA) where: Base-Base interactions energy: -1498.775 where: short stacking energy: -616.034 Base-Backbone interact. energy: -2.923 local terms energy: -685.244587 where: bonds (distance) C4'-P energy: -121.587 bonds (distance) P-C4' energy: -127.890 flat angles C4'-P-C4' energy: -137.768 flat angles P-C4'-P energy: -101.204 tors. eta vs tors. theta energy: -196.795 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2145.527764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.527764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.494805 (E_RNA) where: Base-Base interactions energy: -1485.591 where: short stacking energy: -620.305 Base-Backbone interact. energy: -3.854 local terms energy: -658.049678 where: bonds (distance) C4'-P energy: -126.658 bonds (distance) P-C4' energy: -110.897 flat angles C4'-P-C4' energy: -134.320 flat angles P-C4'-P energy: -91.093 tors. eta vs tors. theta energy: -195.082 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2071.503826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.503826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.432190 (E_RNA) where: Base-Base interactions energy: -1440.923 where: short stacking energy: -581.916 Base-Backbone interact. energy: -2.101 local terms energy: -637.407557 where: bonds (distance) C4'-P energy: -93.374 bonds (distance) P-C4' energy: -123.004 flat angles C4'-P-C4' energy: -135.131 flat angles P-C4'-P energy: -104.088 tors. eta vs tors. theta energy: -181.810 Dist. restrs. and SS energy: 8.928 (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: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2005.459210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.459210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.654827 (E_RNA) where: Base-Base interactions energy: -1397.816 where: short stacking energy: -560.215 Base-Backbone interact. energy: -1.657 local terms energy: -608.182136 where: bonds (distance) C4'-P energy: -102.395 bonds (distance) P-C4' energy: -113.535 flat angles C4'-P-C4' energy: -121.899 flat angles P-C4'-P energy: -97.461 tors. eta vs tors. theta energy: -172.892 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1877.766269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.766269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.740939 (E_RNA) where: Base-Base interactions energy: -1294.927 where: short stacking energy: -548.086 Base-Backbone interact. energy: -3.152 local terms energy: -582.662494 where: bonds (distance) C4'-P energy: -102.759 bonds (distance) P-C4' energy: -97.350 flat angles C4'-P-C4' energy: -128.807 flat angles P-C4'-P energy: -89.609 tors. eta vs tors. theta energy: -164.137 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: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1771.609568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.609568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.651283 (E_RNA) where: Base-Base interactions energy: -1250.463 where: short stacking energy: -504.168 Base-Backbone interact. energy: 7.534 local terms energy: -532.721952 where: bonds (distance) C4'-P energy: -112.002 bonds (distance) P-C4' energy: -92.693 flat angles C4'-P-C4' energy: -109.170 flat angles P-C4'-P energy: -64.251 tors. eta vs tors. theta energy: -154.606 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1656.747345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.747345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.995682 (E_RNA) where: Base-Base interactions energy: -1112.472 where: short stacking energy: -473.087 Base-Backbone interact. energy: -0.662 local terms energy: -547.862314 where: bonds (distance) C4'-P energy: -97.393 bonds (distance) P-C4' energy: -99.549 flat angles C4'-P-C4' energy: -127.385 flat angles P-C4'-P energy: -82.467 tors. eta vs tors. theta energy: -141.068 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1600.132969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.132969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.488654 (E_RNA) where: Base-Base interactions energy: -1090.296 where: short stacking energy: -464.022 Base-Backbone interact. energy: -2.952 local terms energy: -515.241264 where: bonds (distance) C4'-P energy: -96.207 bonds (distance) P-C4' energy: -84.417 flat angles C4'-P-C4' energy: -126.163 flat angles P-C4'-P energy: -64.659 tors. eta vs tors. theta energy: -143.795 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1592.543502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.543502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.242450 (E_RNA) where: Base-Base interactions energy: -1082.774 where: short stacking energy: -435.062 Base-Backbone interact. energy: 0.733 local terms energy: -514.201261 where: bonds (distance) C4'-P energy: -100.206 bonds (distance) P-C4' energy: -110.282 flat angles C4'-P-C4' energy: -107.730 flat angles P-C4'-P energy: -68.212 tors. eta vs tors. theta energy: -127.771 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1362.838836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.838836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.302995 (E_RNA) where: Base-Base interactions energy: -936.250 where: short stacking energy: -384.654 Base-Backbone interact. energy: 1.722 local terms energy: -440.775467 where: bonds (distance) C4'-P energy: -93.558 bonds (distance) P-C4' energy: -86.804 flat angles C4'-P-C4' energy: -109.909 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -91.483 Dist. restrs. and SS energy: 12.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2203.182443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.182443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.730894 (E_RNA) where: Base-Base interactions energy: -1535.922 where: short stacking energy: -631.956 Base-Backbone interact. energy: -2.230 local terms energy: -672.578812 where: bonds (distance) C4'-P energy: -117.289 bonds (distance) P-C4' energy: -123.656 flat angles C4'-P-C4' energy: -138.741 flat angles P-C4'-P energy: -97.277 tors. eta vs tors. theta energy: -195.617 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2118.015430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.015430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.583681 (E_RNA) where: Base-Base interactions energy: -1470.551 where: short stacking energy: -610.901 Base-Backbone interact. energy: -4.034 local terms energy: -647.999431 where: bonds (distance) C4'-P energy: -113.216 bonds (distance) P-C4' energy: -108.648 flat angles C4'-P-C4' energy: -133.740 flat angles P-C4'-P energy: -88.503 tors. eta vs tors. theta energy: -203.892 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2100.548847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.548847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.124336 (E_RNA) where: Base-Base interactions energy: -1463.345 where: short stacking energy: -585.407 Base-Backbone interact. energy: 0.462 local terms energy: -649.241288 where: bonds (distance) C4'-P energy: -111.171 bonds (distance) P-C4' energy: -120.534 flat angles C4'-P-C4' energy: -137.903 flat angles P-C4'-P energy: -90.580 tors. eta vs tors. theta energy: -189.054 Dist. restrs. and SS energy: 11.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1987.636304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.636304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.176781 (E_RNA) where: Base-Base interactions energy: -1374.036 where: short stacking energy: -578.438 Base-Backbone interact. energy: -3.008 local terms energy: -613.132828 where: bonds (distance) C4'-P energy: -105.337 bonds (distance) P-C4' energy: -122.826 flat angles C4'-P-C4' energy: -125.752 flat angles P-C4'-P energy: -81.861 tors. eta vs tors. theta energy: -177.356 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1866.598856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.598856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.840964 (E_RNA) where: Base-Base interactions energy: -1274.992 where: short stacking energy: -525.955 Base-Backbone interact. energy: -3.517 local terms energy: -590.332133 where: bonds (distance) C4'-P energy: -121.860 bonds (distance) P-C4' energy: -98.895 flat angles C4'-P-C4' energy: -114.320 flat angles P-C4'-P energy: -94.452 tors. eta vs tors. theta energy: -160.804 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1796.842709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.842709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.254899 (E_RNA) where: Base-Base interactions energy: -1257.553 where: short stacking energy: -543.124 Base-Backbone interact. energy: 3.555 local terms energy: -548.257355 where: bonds (distance) C4'-P energy: -83.075 bonds (distance) P-C4' energy: -99.224 flat angles C4'-P-C4' energy: -125.531 flat angles P-C4'-P energy: -89.884 tors. eta vs tors. theta energy: -150.542 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1656.370471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.370471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.919723 (E_RNA) where: Base-Base interactions energy: -1117.494 where: short stacking energy: -459.060 Base-Backbone interact. energy: 2.133 local terms energy: -548.558257 where: bonds (distance) C4'-P energy: -85.010 bonds (distance) P-C4' energy: -109.421 flat angles C4'-P-C4' energy: -136.724 flat angles P-C4'-P energy: -77.535 tors. eta vs tors. theta energy: -139.869 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1572.370580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.370580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.316109 (E_RNA) where: Base-Base interactions energy: -1039.779 where: short stacking energy: -422.374 Base-Backbone interact. energy: -0.546 local terms energy: -541.991431 where: bonds (distance) C4'-P energy: -102.053 bonds (distance) P-C4' energy: -118.759 flat angles C4'-P-C4' energy: -119.411 flat angles P-C4'-P energy: -69.416 tors. eta vs tors. theta energy: -132.352 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1598.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.035806 (E_RNA) where: Base-Base interactions energy: -1067.385 where: short stacking energy: -423.985 Base-Backbone interact. energy: -2.940 local terms energy: -530.711457 where: bonds (distance) C4'-P energy: -102.711 bonds (distance) P-C4' energy: -111.486 flat angles C4'-P-C4' energy: -113.914 flat angles P-C4'-P energy: -64.455 tors. eta vs tors. theta energy: -138.145 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1386.603601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.526297 (E_RNA) where: Base-Base interactions energy: -926.980 where: short stacking energy: -377.969 Base-Backbone interact. energy: 2.572 local terms energy: -476.118165 where: bonds (distance) C4'-P energy: -95.380 bonds (distance) P-C4' energy: -108.683 flat angles C4'-P-C4' energy: -103.308 flat angles P-C4'-P energy: -69.288 tors. eta vs tors. theta energy: -99.460 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2179.824945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.824945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.385780 (E_RNA) where: Base-Base interactions energy: -1502.525 where: short stacking energy: -622.173 Base-Backbone interact. energy: -5.088 local terms energy: -679.772332 where: bonds (distance) C4'-P energy: -121.039 bonds (distance) P-C4' energy: -131.044 flat angles C4'-P-C4' energy: -139.798 flat angles P-C4'-P energy: -103.458 tors. eta vs tors. theta energy: -184.434 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2094.446191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.446191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.981647 (E_RNA) where: Base-Base interactions energy: -1430.987 where: short stacking energy: -614.222 Base-Backbone interact. energy: -2.667 local terms energy: -670.327321 where: bonds (distance) C4'-P energy: -111.412 bonds (distance) P-C4' energy: -128.003 flat angles C4'-P-C4' energy: -135.861 flat angles P-C4'-P energy: -100.546 tors. eta vs tors. theta energy: -194.506 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2095.688270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.688270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.354694 (E_RNA) where: Base-Base interactions energy: -1464.989 where: short stacking energy: -604.524 Base-Backbone interact. energy: -1.932 local terms energy: -632.433104 where: bonds (distance) C4'-P energy: -107.467 bonds (distance) P-C4' energy: -106.430 flat angles C4'-P-C4' energy: -140.758 flat angles P-C4'-P energy: -86.709 tors. eta vs tors. theta energy: -191.069 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1947.381211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.381211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.418839 (E_RNA) where: Base-Base interactions energy: -1329.782 where: short stacking energy: -548.851 Base-Backbone interact. energy: -0.122 local terms energy: -619.514606 where: bonds (distance) C4'-P energy: -112.150 bonds (distance) P-C4' energy: -105.732 flat angles C4'-P-C4' energy: -141.245 flat angles P-C4'-P energy: -81.872 tors. eta vs tors. theta energy: -178.516 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1899.131109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.131109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.827652 (E_RNA) where: Base-Base interactions energy: -1322.374 where: short stacking energy: -556.772 Base-Backbone interact. energy: -3.175 local terms energy: -576.278386 where: bonds (distance) C4'-P energy: -89.544 bonds (distance) P-C4' energy: -118.794 flat angles C4'-P-C4' energy: -118.446 flat angles P-C4'-P energy: -77.766 tors. eta vs tors. theta energy: -171.729 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1787.809414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.809414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.280609 (E_RNA) where: Base-Base interactions energy: -1240.367 where: short stacking energy: -505.100 Base-Backbone interact. energy: 2.254 local terms energy: -554.166912 where: bonds (distance) C4'-P energy: -102.442 bonds (distance) P-C4' energy: -99.988 flat angles C4'-P-C4' energy: -121.207 flat angles P-C4'-P energy: -73.639 tors. eta vs tors. theta energy: -156.892 Dist. restrs. and SS energy: 4.471 (S_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: 81 Temperature: 1.200000 Total energy: -1676.612897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.612897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.698338 (E_RNA) where: Base-Base interactions energy: -1144.611 where: short stacking energy: -480.479 Base-Backbone interact. energy: -1.114 local terms energy: -536.973099 where: bonds (distance) C4'-P energy: -101.818 bonds (distance) P-C4' energy: -91.856 flat angles C4'-P-C4' energy: -114.788 flat angles P-C4'-P energy: -82.172 tors. eta vs tors. theta energy: -146.340 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1624.752513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.752513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.193321 (E_RNA) where: Base-Base interactions energy: -1113.268 where: short stacking energy: -471.977 Base-Backbone interact. energy: 0.005 local terms energy: -515.930487 where: bonds (distance) C4'-P energy: -92.387 bonds (distance) P-C4' energy: -100.821 flat angles C4'-P-C4' energy: -114.376 flat angles P-C4'-P energy: -74.333 tors. eta vs tors. theta energy: -134.013 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1572.454263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.454263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.310932 (E_RNA) where: Base-Base interactions energy: -1066.055 where: short stacking energy: -430.839 Base-Backbone interact. energy: 2.566 local terms energy: -522.822077 where: bonds (distance) C4'-P energy: -92.506 bonds (distance) P-C4' energy: -105.558 flat angles C4'-P-C4' energy: -112.668 flat angles P-C4'-P energy: -74.153 tors. eta vs tors. theta energy: -137.937 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1381.328075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.328075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.049655 (E_RNA) where: Base-Base interactions energy: -941.024 where: short stacking energy: -402.867 Base-Backbone interact. energy: 0.485 local terms energy: -461.511041 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -95.356 flat angles C4'-P-C4' energy: -116.942 flat angles P-C4'-P energy: -57.675 tors. eta vs tors. theta energy: -109.546 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: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2205.171787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.171787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.206770 (E_RNA) where: Base-Base interactions energy: -1528.823 where: short stacking energy: -614.935 Base-Backbone interact. energy: -0.479 local terms energy: -685.904986 where: bonds (distance) C4'-P energy: -119.133 bonds (distance) P-C4' energy: -130.899 flat angles C4'-P-C4' energy: -148.529 flat angles P-C4'-P energy: -95.698 tors. eta vs tors. theta energy: -191.646 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2123.026040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.026040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.625787 (E_RNA) where: Base-Base interactions energy: -1493.513 where: short stacking energy: -614.729 Base-Backbone interact. energy: 1.476 local terms energy: -641.588026 where: bonds (distance) C4'-P energy: -118.136 bonds (distance) P-C4' energy: -111.535 flat angles C4'-P-C4' energy: -125.601 flat angles P-C4'-P energy: -91.372 tors. eta vs tors. theta energy: -194.945 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2091.920048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.920048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.824252 (E_RNA) where: Base-Base interactions energy: -1443.018 where: short stacking energy: -597.618 Base-Backbone interact. energy: -0.550 local terms energy: -652.256213 where: bonds (distance) C4'-P energy: -118.108 bonds (distance) P-C4' energy: -122.715 flat angles C4'-P-C4' energy: -144.075 flat angles P-C4'-P energy: -88.061 tors. eta vs tors. theta energy: -179.297 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1903.535212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.535212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.222547 (E_RNA) where: Base-Base interactions energy: -1325.542 where: short stacking energy: -550.028 Base-Backbone interact. energy: -0.373 local terms energy: -580.307354 where: bonds (distance) C4'-P energy: -104.606 bonds (distance) P-C4' energy: -106.988 flat angles C4'-P-C4' energy: -132.723 flat angles P-C4'-P energy: -84.781 tors. eta vs tors. theta energy: -151.210 Dist. restrs. and SS energy: 2.687 (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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1840.072692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.072692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.813791 (E_RNA) where: Base-Base interactions energy: -1245.692 where: short stacking energy: -540.289 Base-Backbone interact. energy: -5.436 local terms energy: -591.685954 where: bonds (distance) C4'-P energy: -111.716 bonds (distance) P-C4' energy: -105.505 flat angles C4'-P-C4' energy: -118.022 flat angles P-C4'-P energy: -89.410 tors. eta vs tors. theta energy: -167.033 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1793.044311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.044311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.006429 (E_RNA) where: Base-Base interactions energy: -1231.385 where: short stacking energy: -488.628 Base-Backbone interact. energy: -2.339 local terms energy: -563.282125 where: bonds (distance) C4'-P energy: -117.300 bonds (distance) P-C4' energy: -101.189 flat angles C4'-P-C4' energy: -119.762 flat angles P-C4'-P energy: -78.591 tors. eta vs tors. theta energy: -146.440 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1707.612322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.612322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.965190 (E_RNA) where: Base-Base interactions energy: -1148.313 where: short stacking energy: -468.943 Base-Backbone interact. energy: 0.039 local terms energy: -565.691238 where: bonds (distance) C4'-P energy: -114.730 bonds (distance) P-C4' energy: -103.750 flat angles C4'-P-C4' energy: -120.720 flat angles P-C4'-P energy: -84.156 tors. eta vs tors. theta energy: -142.334 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1676.060328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.060328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.832663 (E_RNA) where: Base-Base interactions energy: -1142.767 where: short stacking energy: -459.198 Base-Backbone interact. energy: 2.737 local terms energy: -538.801915 where: bonds (distance) C4'-P energy: -84.605 bonds (distance) P-C4' energy: -119.556 flat angles C4'-P-C4' energy: -116.979 flat angles P-C4'-P energy: -77.176 tors. eta vs tors. theta energy: -140.486 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: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1508.565905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.565905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.975236 (E_RNA) where: Base-Base interactions energy: -1047.038 where: short stacking energy: -408.248 Base-Backbone interact. energy: 2.539 local terms energy: -474.476481 where: bonds (distance) C4'-P energy: -88.850 bonds (distance) P-C4' energy: -92.235 flat angles C4'-P-C4' energy: -107.642 flat angles P-C4'-P energy: -61.118 tors. eta vs tors. theta energy: -124.631 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1376.063951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.063951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.596799 (E_RNA) where: Base-Base interactions energy: -914.334 where: short stacking energy: -386.884 Base-Backbone interact. energy: -1.675 local terms energy: -475.587633 where: bonds (distance) C4'-P energy: -107.563 bonds (distance) P-C4' energy: -98.814 flat angles C4'-P-C4' energy: -103.990 flat angles P-C4'-P energy: -63.333 tors. eta vs tors. theta energy: -101.888 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2184.546857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.546857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.981762 (E_RNA) where: Base-Base interactions energy: -1502.070 where: short stacking energy: -602.439 Base-Backbone interact. energy: -2.472 local terms energy: -686.439745 where: bonds (distance) C4'-P energy: -121.569 bonds (distance) P-C4' energy: -129.864 flat angles C4'-P-C4' energy: -143.652 flat angles P-C4'-P energy: -96.049 tors. eta vs tors. theta energy: -195.305 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2113.607836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.607836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.726457 (E_RNA) where: Base-Base interactions energy: -1448.819 where: short stacking energy: -598.086 Base-Backbone interact. energy: 1.045 local terms energy: -674.953376 where: bonds (distance) C4'-P energy: -125.338 bonds (distance) P-C4' energy: -123.523 flat angles C4'-P-C4' energy: -136.239 flat angles P-C4'-P energy: -91.383 tors. eta vs tors. theta energy: -198.470 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2084.254667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.254667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.093740 (E_RNA) where: Base-Base interactions energy: -1431.325 where: short stacking energy: -581.008 Base-Backbone interact. energy: -4.010 local terms energy: -651.758065 where: bonds (distance) C4'-P energy: -106.308 bonds (distance) P-C4' energy: -124.950 flat angles C4'-P-C4' energy: -141.727 flat angles P-C4'-P energy: -90.975 tors. eta vs tors. theta energy: -187.798 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1897.310054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.310054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.467429 (E_RNA) where: Base-Base interactions energy: -1335.238 where: short stacking energy: -540.640 Base-Backbone interact. energy: 0.622 local terms energy: -564.850925 where: bonds (distance) C4'-P energy: -89.844 bonds (distance) P-C4' energy: -103.112 flat angles C4'-P-C4' energy: -130.041 flat angles P-C4'-P energy: -79.311 tors. eta vs tors. theta energy: -162.544 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1871.523880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.523880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.552404 (E_RNA) where: Base-Base interactions energy: -1270.093 where: short stacking energy: -529.447 Base-Backbone interact. energy: -2.450 local terms energy: -603.009486 where: bonds (distance) C4'-P energy: -101.999 bonds (distance) P-C4' energy: -121.245 flat angles C4'-P-C4' energy: -124.120 flat angles P-C4'-P energy: -86.139 tors. eta vs tors. theta energy: -169.506 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1765.063775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.063775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.703903 (E_RNA) where: Base-Base interactions energy: -1237.639 where: short stacking energy: -515.547 Base-Backbone interact. energy: 0.135 local terms energy: -531.199994 where: bonds (distance) C4'-P energy: -92.909 bonds (distance) P-C4' energy: -96.219 flat angles C4'-P-C4' energy: -112.318 flat angles P-C4'-P energy: -86.027 tors. eta vs tors. theta energy: -143.727 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1704.620340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.620340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.728993 (E_RNA) where: Base-Base interactions energy: -1161.234 where: short stacking energy: -465.863 Base-Backbone interact. energy: 2.996 local terms energy: -557.490476 where: bonds (distance) C4'-P energy: -103.228 bonds (distance) P-C4' energy: -114.999 flat angles C4'-P-C4' energy: -134.041 flat angles P-C4'-P energy: -67.882 tors. eta vs tors. theta energy: -137.340 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1647.120224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.120224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.500813 (E_RNA) where: Base-Base interactions energy: -1123.385 where: short stacking energy: -447.079 Base-Backbone interact. energy: -0.695 local terms energy: -526.420604 where: bonds (distance) C4'-P energy: -89.825 bonds (distance) P-C4' energy: -105.643 flat angles C4'-P-C4' energy: -123.719 flat angles P-C4'-P energy: -77.063 tors. eta vs tors. theta energy: -130.170 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1543.342174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.342174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.493516 (E_RNA) where: Base-Base interactions energy: -1083.436 where: short stacking energy: -457.114 Base-Backbone interact. energy: -2.477 local terms energy: -460.580247 where: bonds (distance) C4'-P energy: -59.070 bonds (distance) P-C4' energy: -97.745 flat angles C4'-P-C4' energy: -103.309 flat angles P-C4'-P energy: -72.993 tors. eta vs tors. theta energy: -127.463 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1414.192396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.192396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.853560 (E_RNA) where: Base-Base interactions energy: -962.953 where: short stacking energy: -379.398 Base-Backbone interact. energy: -1.489 local terms energy: -463.411069 where: bonds (distance) C4'-P energy: -88.509 bonds (distance) P-C4' energy: -100.086 flat angles C4'-P-C4' energy: -99.840 flat angles P-C4'-P energy: -72.302 tors. eta vs tors. theta energy: -102.674 Dist. restrs. and SS energy: 13.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2199.253719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.253719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.213520 (E_RNA) where: Base-Base interactions energy: -1540.772 where: short stacking energy: -625.525 Base-Backbone interact. energy: -2.773 local terms energy: -663.668898 where: bonds (distance) C4'-P energy: -122.261 bonds (distance) P-C4' energy: -113.456 flat angles C4'-P-C4' energy: -139.339 flat angles P-C4'-P energy: -99.198 tors. eta vs tors. theta energy: -189.415 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2109.417497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.417497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.304674 (E_RNA) where: Base-Base interactions energy: -1455.283 where: short stacking energy: -601.108 Base-Backbone interact. energy: -0.991 local terms energy: -663.030272 where: bonds (distance) C4'-P energy: -116.600 bonds (distance) P-C4' energy: -114.508 flat angles C4'-P-C4' energy: -143.013 flat angles P-C4'-P energy: -94.918 tors. eta vs tors. theta energy: -193.992 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2082.779821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.779821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.385599 (E_RNA) where: Base-Base interactions energy: -1438.008 where: short stacking energy: -588.676 Base-Backbone interact. energy: -0.552 local terms energy: -648.825280 where: bonds (distance) C4'-P energy: -123.848 bonds (distance) P-C4' energy: -123.616 flat angles C4'-P-C4' energy: -143.515 flat angles P-C4'-P energy: -71.980 tors. eta vs tors. theta energy: -185.867 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1919.968005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.968005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.158001 (E_RNA) where: Base-Base interactions energy: -1327.451 where: short stacking energy: -565.817 Base-Backbone interact. energy: 3.770 local terms energy: -599.477161 where: bonds (distance) C4'-P energy: -103.072 bonds (distance) P-C4' energy: -119.169 flat angles C4'-P-C4' energy: -131.956 flat angles P-C4'-P energy: -74.640 tors. eta vs tors. theta energy: -170.641 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1866.798595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.798595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.409986 (E_RNA) where: Base-Base interactions energy: -1280.707 where: short stacking energy: -540.994 Base-Backbone interact. energy: -0.545 local terms energy: -589.158275 where: bonds (distance) C4'-P energy: -104.332 bonds (distance) P-C4' energy: -108.149 flat angles C4'-P-C4' energy: -129.061 flat angles P-C4'-P energy: -86.087 tors. eta vs tors. theta energy: -161.528 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1768.306731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.306731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.681104 (E_RNA) where: Base-Base interactions energy: -1226.296 where: short stacking energy: -516.937 Base-Backbone interact. energy: -3.593 local terms energy: -542.792745 where: bonds (distance) C4'-P energy: -76.863 bonds (distance) P-C4' energy: -109.696 flat angles C4'-P-C4' energy: -120.185 flat angles P-C4'-P energy: -83.268 tors. eta vs tors. theta energy: -152.781 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1724.884003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.884003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.805160 (E_RNA) where: Base-Base interactions energy: -1183.139 where: short stacking energy: -478.282 Base-Backbone interact. energy: -0.131 local terms energy: -544.535273 where: bonds (distance) C4'-P energy: -99.608 bonds (distance) P-C4' energy: -109.225 flat angles C4'-P-C4' energy: -111.928 flat angles P-C4'-P energy: -82.630 tors. eta vs tors. theta energy: -141.145 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1662.063251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.063251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.832342 (E_RNA) where: Base-Base interactions energy: -1155.985 where: short stacking energy: -455.804 Base-Backbone interact. energy: -1.544 local terms energy: -513.303282 where: bonds (distance) C4'-P energy: -97.289 bonds (distance) P-C4' energy: -96.010 flat angles C4'-P-C4' energy: -125.896 flat angles P-C4'-P energy: -60.373 tors. eta vs tors. theta energy: -133.735 Dist. restrs. and SS energy: 8.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1592.707856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.707856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.330847 (E_RNA) where: Base-Base interactions energy: -1093.292 where: short stacking energy: -445.398 Base-Backbone interact. energy: -4.176 local terms energy: -498.862249 where: bonds (distance) C4'-P energy: -101.262 bonds (distance) P-C4' energy: -100.166 flat angles C4'-P-C4' energy: -108.543 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -130.384 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1349.594571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.594571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.319011 (E_RNA) where: Base-Base interactions energy: -914.281 where: short stacking energy: -382.065 Base-Backbone interact. energy: -0.155 local terms energy: -452.883544 where: bonds (distance) C4'-P energy: -83.453 bonds (distance) P-C4' energy: -97.623 flat angles C4'-P-C4' energy: -106.474 flat angles P-C4'-P energy: -68.588 tors. eta vs tors. theta energy: -96.746 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: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2201.133480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.133480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.928321 (E_RNA) where: Base-Base interactions energy: -1532.880 where: short stacking energy: -633.389 Base-Backbone interact. energy: -1.173 local terms energy: -673.874462 where: bonds (distance) C4'-P energy: -134.005 bonds (distance) P-C4' energy: -124.792 flat angles C4'-P-C4' energy: -128.850 flat angles P-C4'-P energy: -95.152 tors. eta vs tors. theta energy: -191.076 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2149.918308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.918308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.556641 (E_RNA) where: Base-Base interactions energy: -1479.080 where: short stacking energy: -616.217 Base-Backbone interact. energy: -2.089 local terms energy: -679.387744 where: bonds (distance) C4'-P energy: -128.454 bonds (distance) P-C4' energy: -123.123 flat angles C4'-P-C4' energy: -135.642 flat angles P-C4'-P energy: -92.537 tors. eta vs tors. theta energy: -199.632 Dist. restrs. and SS energy: 10.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2096.219252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.219252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.196444 (E_RNA) where: Base-Base interactions energy: -1456.418 where: short stacking energy: -606.988 Base-Backbone interact. energy: 2.756 local terms energy: -646.534339 where: bonds (distance) C4'-P energy: -125.643 bonds (distance) P-C4' energy: -96.597 flat angles C4'-P-C4' energy: -144.008 flat angles P-C4'-P energy: -94.660 tors. eta vs tors. theta energy: -185.626 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1942.212352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.212352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.840594 (E_RNA) where: Base-Base interactions energy: -1308.357 where: short stacking energy: -539.173 Base-Backbone interact. energy: -4.342 local terms energy: -633.141705 where: bonds (distance) C4'-P energy: -122.129 bonds (distance) P-C4' energy: -115.670 flat angles C4'-P-C4' energy: -133.807 flat angles P-C4'-P energy: -85.392 tors. eta vs tors. theta energy: -176.145 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1847.109646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.109646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.759102 (E_RNA) where: Base-Base interactions energy: -1257.928 where: short stacking energy: -525.426 Base-Backbone interact. energy: -1.587 local terms energy: -591.244484 where: bonds (distance) C4'-P energy: -110.521 bonds (distance) P-C4' energy: -116.566 flat angles C4'-P-C4' energy: -123.942 flat angles P-C4'-P energy: -80.319 tors. eta vs tors. theta energy: -159.897 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1795.493525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.493525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.152606 (E_RNA) where: Base-Base interactions energy: -1241.346 where: short stacking energy: -506.229 Base-Backbone interact. energy: 4.805 local terms energy: -561.611422 where: bonds (distance) C4'-P energy: -103.127 bonds (distance) P-C4' energy: -104.826 flat angles C4'-P-C4' energy: -123.661 flat angles P-C4'-P energy: -84.398 tors. eta vs tors. theta energy: -145.599 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1677.906144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.906144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.720729 (E_RNA) where: Base-Base interactions energy: -1129.793 where: short stacking energy: -468.704 Base-Backbone interact. energy: -0.323 local terms energy: -552.604866 where: bonds (distance) C4'-P energy: -109.029 bonds (distance) P-C4' energy: -116.673 flat angles C4'-P-C4' energy: -124.607 flat angles P-C4'-P energy: -69.400 tors. eta vs tors. theta energy: -132.895 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1632.601961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.601961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.382682 (E_RNA) where: Base-Base interactions energy: -1102.405 where: short stacking energy: -468.966 Base-Backbone interact. energy: 2.111 local terms energy: -541.087915 where: bonds (distance) C4'-P energy: -106.670 bonds (distance) P-C4' energy: -105.148 flat angles C4'-P-C4' energy: -114.670 flat angles P-C4'-P energy: -67.639 tors. eta vs tors. theta energy: -146.961 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1599.841500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.841500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.391659 (E_RNA) where: Base-Base interactions energy: -1073.693 where: short stacking energy: -420.665 Base-Backbone interact. energy: -2.437 local terms energy: -528.261767 where: bonds (distance) C4'-P energy: -113.192 bonds (distance) P-C4' energy: -101.901 flat angles C4'-P-C4' energy: -118.075 flat angles P-C4'-P energy: -66.671 tors. eta vs tors. theta energy: -128.423 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1436.202267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.202267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.174762 (E_RNA) where: Base-Base interactions energy: -990.829 where: short stacking energy: -413.325 Base-Backbone interact. energy: -0.450 local terms energy: -459.895683 where: bonds (distance) C4'-P energy: -95.554 bonds (distance) P-C4' energy: -73.775 flat angles C4'-P-C4' energy: -110.978 flat angles P-C4'-P energy: -73.082 tors. eta vs tors. theta energy: -106.507 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2201.127451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.127451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.219411 (E_RNA) where: Base-Base interactions energy: -1532.690 where: short stacking energy: -609.407 Base-Backbone interact. energy: -3.313 local terms energy: -671.216589 where: bonds (distance) C4'-P energy: -123.515 bonds (distance) P-C4' energy: -134.799 flat angles C4'-P-C4' energy: -133.492 flat angles P-C4'-P energy: -85.788 tors. eta vs tors. theta energy: -193.623 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2130.780361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.780361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.450191 (E_RNA) where: Base-Base interactions energy: -1465.251 where: short stacking energy: -619.703 Base-Backbone interact. energy: -3.524 local terms energy: -673.675590 where: bonds (distance) C4'-P energy: -120.406 bonds (distance) P-C4' energy: -110.901 flat angles C4'-P-C4' energy: -137.199 flat angles P-C4'-P energy: -101.751 tors. eta vs tors. theta energy: -203.417 Dist. restrs. and SS energy: 11.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2074.198586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.198586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.251201 (E_RNA) where: Base-Base interactions energy: -1417.722 where: short stacking energy: -601.655 Base-Backbone interact. energy: -1.749 local terms energy: -658.780570 where: bonds (distance) C4'-P energy: -111.384 bonds (distance) P-C4' energy: -125.362 flat angles C4'-P-C4' energy: -128.776 flat angles P-C4'-P energy: -105.695 tors. eta vs tors. theta energy: -187.563 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1992.405707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.405707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.433831 (E_RNA) where: Base-Base interactions energy: -1363.408 where: short stacking energy: -557.270 Base-Backbone interact. energy: -0.332 local terms energy: -630.694040 where: bonds (distance) C4'-P energy: -113.906 bonds (distance) P-C4' energy: -121.805 flat angles C4'-P-C4' energy: -129.363 flat angles P-C4'-P energy: -89.035 tors. eta vs tors. theta energy: -176.585 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1877.347935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.347935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.723566 (E_RNA) where: Base-Base interactions energy: -1282.886 where: short stacking energy: -543.110 Base-Backbone interact. energy: 0.707 local terms energy: -598.544834 where: bonds (distance) C4'-P energy: -104.753 bonds (distance) P-C4' energy: -108.322 flat angles C4'-P-C4' energy: -133.005 flat angles P-C4'-P energy: -86.934 tors. eta vs tors. theta energy: -165.530 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1788.919985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.919985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.144011 (E_RNA) where: Base-Base interactions energy: -1223.087 where: short stacking energy: -497.824 Base-Backbone interact. energy: 2.535 local terms energy: -571.592152 where: bonds (distance) C4'-P energy: -114.907 bonds (distance) P-C4' energy: -124.266 flat angles C4'-P-C4' energy: -120.737 flat angles P-C4'-P energy: -62.524 tors. eta vs tors. theta energy: -149.158 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1697.247086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.247086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.936889 (E_RNA) where: Base-Base interactions energy: -1127.685 where: short stacking energy: -492.664 Base-Backbone interact. energy: 1.583 local terms energy: -577.834893 where: bonds (distance) C4'-P energy: -103.491 bonds (distance) P-C4' energy: -112.790 flat angles C4'-P-C4' energy: -129.064 flat angles P-C4'-P energy: -89.059 tors. eta vs tors. theta energy: -143.431 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1626.780826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.780826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.844554 (E_RNA) where: Base-Base interactions energy: -1101.892 where: short stacking energy: -438.843 Base-Backbone interact. energy: 1.797 local terms energy: -535.749435 where: bonds (distance) C4'-P energy: -91.974 bonds (distance) P-C4' energy: -107.883 flat angles C4'-P-C4' energy: -131.601 flat angles P-C4'-P energy: -72.131 tors. eta vs tors. theta energy: -132.161 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1595.825677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.825677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.352915 (E_RNA) where: Base-Base interactions energy: -1114.716 where: short stacking energy: -437.132 Base-Backbone interact. energy: -0.689 local terms energy: -483.947520 where: bonds (distance) C4'-P energy: -95.072 bonds (distance) P-C4' energy: -99.484 flat angles C4'-P-C4' energy: -102.159 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -134.032 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1426.349876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.843964 (E_RNA) where: Base-Base interactions energy: -982.500 where: short stacking energy: -411.195 Base-Backbone interact. energy: -1.132 local terms energy: -453.211757 where: bonds (distance) C4'-P energy: -94.092 bonds (distance) P-C4' energy: -95.707 flat angles C4'-P-C4' energy: -80.216 flat angles P-C4'-P energy: -59.228 tors. eta vs tors. theta energy: -123.969 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2182.293289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.293289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.762028 (E_RNA) where: Base-Base interactions energy: -1509.341 where: short stacking energy: -621.629 Base-Backbone interact. energy: 1.285 local terms energy: -678.706785 where: bonds (distance) C4'-P energy: -126.354 bonds (distance) P-C4' energy: -124.293 flat angles C4'-P-C4' energy: -143.595 flat angles P-C4'-P energy: -96.968 tors. eta vs tors. theta energy: -187.497 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2122.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.672140 (E_RNA) where: Base-Base interactions energy: -1460.862 where: short stacking energy: -624.778 Base-Backbone interact. energy: -2.400 local terms energy: -667.409982 where: bonds (distance) C4'-P energy: -114.407 bonds (distance) P-C4' energy: -122.833 flat angles C4'-P-C4' energy: -138.917 flat angles P-C4'-P energy: -92.031 tors. eta vs tors. theta energy: -199.222 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2051.169847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.169847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.782394 (E_RNA) where: Base-Base interactions energy: -1430.023 where: short stacking energy: -598.256 Base-Backbone interact. energy: -1.483 local terms energy: -624.276448 where: bonds (distance) C4'-P energy: -106.495 bonds (distance) P-C4' energy: -113.876 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -78.152 tors. eta vs tors. theta energy: -187.411 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1937.461399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.461399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.480353 (E_RNA) where: Base-Base interactions energy: -1322.311 where: short stacking energy: -579.449 Base-Backbone interact. energy: -0.867 local terms energy: -619.302396 where: bonds (distance) C4'-P energy: -98.080 bonds (distance) P-C4' energy: -117.809 flat angles C4'-P-C4' energy: -130.729 flat angles P-C4'-P energy: -82.842 tors. eta vs tors. theta energy: -189.842 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1861.820639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.820639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.488186 (E_RNA) where: Base-Base interactions energy: -1279.278 where: short stacking energy: -534.977 Base-Backbone interact. energy: -3.897 local terms energy: -585.312971 where: bonds (distance) C4'-P energy: -85.131 bonds (distance) P-C4' energy: -119.249 flat angles C4'-P-C4' energy: -126.171 flat angles P-C4'-P energy: -87.421 tors. eta vs tors. theta energy: -167.341 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1744.896738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.896738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.446861 (E_RNA) where: Base-Base interactions energy: -1212.495 where: short stacking energy: -499.053 Base-Backbone interact. energy: -2.624 local terms energy: -538.327641 where: bonds (distance) C4'-P energy: -93.249 bonds (distance) P-C4' energy: -97.927 flat angles C4'-P-C4' energy: -123.067 flat angles P-C4'-P energy: -76.913 tors. eta vs tors. theta energy: -147.171 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1766.406653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.406653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.975016 (E_RNA) where: Base-Base interactions energy: -1207.042 where: short stacking energy: -507.747 Base-Backbone interact. energy: -3.055 local terms energy: -558.877962 where: bonds (distance) C4'-P energy: -98.320 bonds (distance) P-C4' energy: -102.493 flat angles C4'-P-C4' energy: -120.062 flat angles P-C4'-P energy: -94.871 tors. eta vs tors. theta energy: -143.132 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1659.908472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.908472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.550154 (E_RNA) where: Base-Base interactions energy: -1142.171 where: short stacking energy: -472.834 Base-Backbone interact. energy: 0.332 local terms energy: -524.711391 where: bonds (distance) C4'-P energy: -90.220 bonds (distance) P-C4' energy: -98.245 flat angles C4'-P-C4' energy: -115.028 flat angles P-C4'-P energy: -79.921 tors. eta vs tors. theta energy: -141.297 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1523.805456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.805456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.709253 (E_RNA) where: Base-Base interactions energy: -1023.209 where: short stacking energy: -414.517 Base-Backbone interact. energy: -1.528 local terms energy: -502.972282 where: bonds (distance) C4'-P energy: -99.737 bonds (distance) P-C4' energy: -114.672 flat angles C4'-P-C4' energy: -94.474 flat angles P-C4'-P energy: -62.927 tors. eta vs tors. theta energy: -131.161 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1503.135867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.135867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.041326 (E_RNA) where: Base-Base interactions energy: -1029.455 where: short stacking energy: -419.206 Base-Backbone interact. energy: 0.783 local terms energy: -477.368810 where: bonds (distance) C4'-P energy: -98.418 bonds (distance) P-C4' energy: -83.479 flat angles C4'-P-C4' energy: -99.506 flat angles P-C4'-P energy: -77.935 tors. eta vs tors. theta energy: -118.030 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2199.189496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.189496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.474935 (E_RNA) where: Base-Base interactions energy: -1520.999 where: short stacking energy: -635.132 Base-Backbone interact. energy: -2.574 local terms energy: -681.901435 where: bonds (distance) C4'-P energy: -119.354 bonds (distance) P-C4' energy: -121.482 flat angles C4'-P-C4' energy: -141.225 flat angles P-C4'-P energy: -105.073 tors. eta vs tors. theta energy: -194.768 Dist. restrs. and SS energy: 6.285 (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: 88 Temperature: 0.950000 Total energy: -2115.371476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.371476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.506187 (E_RNA) where: Base-Base interactions energy: -1456.783 where: short stacking energy: -596.865 Base-Backbone interact. energy: -2.372 local terms energy: -664.351251 where: bonds (distance) C4'-P energy: -129.946 bonds (distance) P-C4' energy: -117.514 flat angles C4'-P-C4' energy: -134.604 flat angles P-C4'-P energy: -94.080 tors. eta vs tors. theta energy: -188.208 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2047.592365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.592365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.168107 (E_RNA) where: Base-Base interactions energy: -1401.044 where: short stacking energy: -583.226 Base-Backbone interact. energy: -3.326 local terms energy: -645.798153 where: bonds (distance) C4'-P energy: -116.300 bonds (distance) P-C4' energy: -128.469 flat angles C4'-P-C4' energy: -141.667 flat angles P-C4'-P energy: -74.569 tors. eta vs tors. theta energy: -184.794 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1969.116660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.116660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.465105 (E_RNA) where: Base-Base interactions energy: -1356.576 where: short stacking energy: -563.557 Base-Backbone interact. energy: -1.998 local terms energy: -612.890743 where: bonds (distance) C4'-P energy: -111.490 bonds (distance) P-C4' energy: -113.507 flat angles C4'-P-C4' energy: -125.188 flat angles P-C4'-P energy: -76.415 tors. eta vs tors. theta energy: -186.291 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1901.522264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.522264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.932769 (E_RNA) where: Base-Base interactions energy: -1297.681 where: short stacking energy: -552.191 Base-Backbone interact. energy: 3.184 local terms energy: -610.436182 where: bonds (distance) C4'-P energy: -116.357 bonds (distance) P-C4' energy: -116.995 flat angles C4'-P-C4' energy: -122.760 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -176.075 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1821.328399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.328399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.886973 (E_RNA) where: Base-Base interactions energy: -1270.223 where: short stacking energy: -528.313 Base-Backbone interact. energy: -2.405 local terms energy: -555.259220 where: bonds (distance) C4'-P energy: -83.226 bonds (distance) P-C4' energy: -104.627 flat angles C4'-P-C4' energy: -122.748 flat angles P-C4'-P energy: -77.893 tors. eta vs tors. theta energy: -166.766 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1757.534148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.534148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.875270 (E_RNA) where: Base-Base interactions energy: -1205.811 where: short stacking energy: -496.226 Base-Backbone interact. energy: -1.229 local terms energy: -553.835756 where: bonds (distance) C4'-P energy: -99.917 bonds (distance) P-C4' energy: -100.415 flat angles C4'-P-C4' energy: -117.444 flat angles P-C4'-P energy: -76.912 tors. eta vs tors. theta energy: -159.148 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1636.916993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.916993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.898573 (E_RNA) where: Base-Base interactions energy: -1112.863 where: short stacking energy: -470.198 Base-Backbone interact. energy: 11.699 local terms energy: -540.734808 where: bonds (distance) C4'-P energy: -108.338 bonds (distance) P-C4' energy: -93.749 flat angles C4'-P-C4' energy: -125.688 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -138.523 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1561.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.199576 (E_RNA) where: Base-Base interactions energy: -1089.115 where: short stacking energy: -441.836 Base-Backbone interact. energy: -1.948 local terms energy: -476.136844 where: bonds (distance) C4'-P energy: -84.003 bonds (distance) P-C4' energy: -101.518 flat angles C4'-P-C4' energy: -96.493 flat angles P-C4'-P energy: -67.138 tors. eta vs tors. theta energy: -126.984 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1458.402985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.402985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.016974 (E_RNA) where: Base-Base interactions energy: -1006.535 where: short stacking energy: -421.093 Base-Backbone interact. energy: 0.390 local terms energy: -465.871856 where: bonds (distance) C4'-P energy: -98.549 bonds (distance) P-C4' energy: -98.651 flat angles C4'-P-C4' energy: -93.791 flat angles P-C4'-P energy: -57.508 tors. eta vs tors. theta energy: -117.372 Dist. restrs. and SS energy: 13.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2223.265739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.265739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.713282 (E_RNA) where: Base-Base interactions energy: -1551.271 where: short stacking energy: -650.905 Base-Backbone interact. energy: 2.698 local terms energy: -681.139623 where: bonds (distance) C4'-P energy: -131.876 bonds (distance) P-C4' energy: -124.363 flat angles C4'-P-C4' energy: -139.611 flat angles P-C4'-P energy: -87.214 tors. eta vs tors. theta energy: -198.076 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2153.205361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.205361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.110019 (E_RNA) where: Base-Base interactions energy: -1478.650 where: short stacking energy: -604.986 Base-Backbone interact. energy: -2.613 local terms energy: -678.847736 where: bonds (distance) C4'-P energy: -118.111 bonds (distance) P-C4' energy: -127.068 flat angles C4'-P-C4' energy: -144.470 flat angles P-C4'-P energy: -98.641 tors. eta vs tors. theta energy: -190.558 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2070.234088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.234088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.010019 (E_RNA) where: Base-Base interactions energy: -1445.996 where: short stacking energy: -590.649 Base-Backbone interact. energy: -2.261 local terms energy: -625.753255 where: bonds (distance) C4'-P energy: -116.944 bonds (distance) P-C4' energy: -120.828 flat angles C4'-P-C4' energy: -118.726 flat angles P-C4'-P energy: -76.508 tors. eta vs tors. theta energy: -192.747 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1997.921787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.921787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.114070 (E_RNA) where: Base-Base interactions energy: -1385.338 where: short stacking energy: -581.043 Base-Backbone interact. energy: 4.261 local terms energy: -620.037060 where: bonds (distance) C4'-P energy: -102.160 bonds (distance) P-C4' energy: -116.836 flat angles C4'-P-C4' energy: -135.139 flat angles P-C4'-P energy: -88.652 tors. eta vs tors. theta energy: -177.250 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1850.051805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.051805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.249794 (E_RNA) where: Base-Base interactions energy: -1263.221 where: short stacking energy: -555.552 Base-Backbone interact. energy: -2.013 local terms energy: -589.015776 where: bonds (distance) C4'-P energy: -97.843 bonds (distance) P-C4' energy: -101.306 flat angles C4'-P-C4' energy: -131.267 flat angles P-C4'-P energy: -90.548 tors. eta vs tors. theta energy: -168.053 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1826.978928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.978928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.324913 (E_RNA) where: Base-Base interactions energy: -1265.461 where: short stacking energy: -524.362 Base-Backbone interact. energy: -1.839 local terms energy: -562.025519 where: bonds (distance) C4'-P energy: -91.945 bonds (distance) P-C4' energy: -119.142 flat angles C4'-P-C4' energy: -104.632 flat angles P-C4'-P energy: -84.724 tors. eta vs tors. theta energy: -161.582 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1735.657761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.657761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.650033 (E_RNA) where: Base-Base interactions energy: -1197.084 where: short stacking energy: -506.126 Base-Backbone interact. energy: -2.021 local terms energy: -541.545063 where: bonds (distance) C4'-P energy: -93.841 bonds (distance) P-C4' energy: -88.670 flat angles C4'-P-C4' energy: -128.259 flat angles P-C4'-P energy: -76.226 tors. eta vs tors. theta energy: -154.549 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1589.625930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.625930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.898942 (E_RNA) where: Base-Base interactions energy: -1105.541 where: short stacking energy: -455.604 Base-Backbone interact. energy: -0.861 local terms energy: -491.496225 where: bonds (distance) C4'-P energy: -109.497 bonds (distance) P-C4' energy: -88.603 flat angles C4'-P-C4' energy: -114.280 flat angles P-C4'-P energy: -62.283 tors. eta vs tors. theta energy: -116.834 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1521.057741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.057741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.446219 (E_RNA) where: Base-Base interactions energy: -1046.478 where: short stacking energy: -442.095 Base-Backbone interact. energy: 7.774 local terms energy: -490.741703 where: bonds (distance) C4'-P energy: -84.874 bonds (distance) P-C4' energy: -101.577 flat angles C4'-P-C4' energy: -107.122 flat angles P-C4'-P energy: -72.688 tors. eta vs tors. theta energy: -124.480 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1463.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.165820 (E_RNA) where: Base-Base interactions energy: -988.588 where: short stacking energy: -412.350 Base-Backbone interact. energy: 0.262 local terms energy: -480.839883 where: bonds (distance) C4'-P energy: -74.132 bonds (distance) P-C4' energy: -115.023 flat angles C4'-P-C4' energy: -102.776 flat angles P-C4'-P energy: -66.254 tors. eta vs tors. theta energy: -122.654 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2167.541277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.541277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.741962 (E_RNA) where: Base-Base interactions energy: -1492.059 where: short stacking energy: -617.265 Base-Backbone interact. energy: -0.327 local terms energy: -681.356544 where: bonds (distance) C4'-P energy: -125.249 bonds (distance) P-C4' energy: -120.943 flat angles C4'-P-C4' energy: -141.267 flat angles P-C4'-P energy: -106.308 tors. eta vs tors. theta energy: -187.589 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2132.774618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.774618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.131138 (E_RNA) where: Base-Base interactions energy: -1505.741 where: short stacking energy: -627.123 Base-Backbone interact. energy: 0.150 local terms energy: -637.540140 where: bonds (distance) C4'-P energy: -107.605 bonds (distance) P-C4' energy: -115.877 flat angles C4'-P-C4' energy: -136.837 flat angles P-C4'-P energy: -83.159 tors. eta vs tors. theta energy: -194.062 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2087.313972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.313972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.825823 (E_RNA) where: Base-Base interactions energy: -1444.414 where: short stacking energy: -608.242 Base-Backbone interact. energy: -0.554 local terms energy: -646.858142 where: bonds (distance) C4'-P energy: -113.791 bonds (distance) P-C4' energy: -114.149 flat angles C4'-P-C4' energy: -131.464 flat angles P-C4'-P energy: -97.080 tors. eta vs tors. theta energy: -190.375 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2007.843300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.843300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.889863 (E_RNA) where: Base-Base interactions energy: -1379.364 where: short stacking energy: -583.802 Base-Backbone interact. energy: -0.920 local terms energy: -629.606122 where: bonds (distance) C4'-P energy: -107.154 bonds (distance) P-C4' energy: -115.262 flat angles C4'-P-C4' energy: -123.586 flat angles P-C4'-P energy: -98.383 tors. eta vs tors. theta energy: -185.222 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1870.354789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.354789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.046946 (E_RNA) where: Base-Base interactions energy: -1263.235 where: short stacking energy: -531.127 Base-Backbone interact. energy: -1.730 local terms energy: -610.081330 where: bonds (distance) C4'-P energy: -115.463 bonds (distance) P-C4' energy: -96.430 flat angles C4'-P-C4' energy: -142.177 flat angles P-C4'-P energy: -89.335 tors. eta vs tors. theta energy: -166.677 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1846.823055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.823055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.522235 (E_RNA) where: Base-Base interactions energy: -1264.868 where: short stacking energy: -514.546 Base-Backbone interact. energy: -2.317 local terms energy: -582.336745 where: bonds (distance) C4'-P energy: -98.602 bonds (distance) P-C4' energy: -96.740 flat angles C4'-P-C4' energy: -135.904 flat angles P-C4'-P energy: -84.488 tors. eta vs tors. theta energy: -166.603 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1727.944449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.944449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.676706 (E_RNA) where: Base-Base interactions energy: -1174.280 where: short stacking energy: -492.884 Base-Backbone interact. energy: 0.032 local terms energy: -556.428374 where: bonds (distance) C4'-P energy: -88.158 bonds (distance) P-C4' energy: -110.866 flat angles C4'-P-C4' energy: -118.965 flat angles P-C4'-P energy: -82.822 tors. eta vs tors. theta energy: -155.617 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1627.229789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.229789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.617992 (E_RNA) where: Base-Base interactions energy: -1102.666 where: short stacking energy: -458.327 Base-Backbone interact. energy: 1.047 local terms energy: -529.998216 where: bonds (distance) C4'-P energy: -91.534 bonds (distance) P-C4' energy: -112.083 flat angles C4'-P-C4' energy: -116.463 flat angles P-C4'-P energy: -73.339 tors. eta vs tors. theta energy: -136.579 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1565.956758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.956758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.248964 (E_RNA) where: Base-Base interactions energy: -1073.817 where: short stacking energy: -460.292 Base-Backbone interact. energy: 2.750 local terms energy: -500.181822 where: bonds (distance) C4'-P energy: -103.074 bonds (distance) P-C4' energy: -108.672 flat angles C4'-P-C4' energy: -97.372 flat angles P-C4'-P energy: -55.466 tors. eta vs tors. theta energy: -135.598 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1474.298336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.298336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.867983 (E_RNA) where: Base-Base interactions energy: -998.995 where: short stacking energy: -401.611 Base-Backbone interact. energy: -0.774 local terms energy: -482.099058 where: bonds (distance) C4'-P energy: -90.039 bonds (distance) P-C4' energy: -94.936 flat angles C4'-P-C4' energy: -114.732 flat angles P-C4'-P energy: -73.882 tors. eta vs tors. theta energy: -108.510 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2201.203370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.203370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.737670 (E_RNA) where: Base-Base interactions energy: -1534.108 where: short stacking energy: -598.452 Base-Backbone interact. energy: 0.445 local terms energy: -672.075288 where: bonds (distance) C4'-P energy: -119.726 bonds (distance) P-C4' energy: -137.498 flat angles C4'-P-C4' energy: -136.253 flat angles P-C4'-P energy: -92.858 tors. eta vs tors. theta energy: -185.740 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2131.665924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.665924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.607631 (E_RNA) where: Base-Base interactions energy: -1475.190 where: short stacking energy: -623.125 Base-Backbone interact. energy: -2.382 local terms energy: -663.035742 where: bonds (distance) C4'-P energy: -119.616 bonds (distance) P-C4' energy: -113.421 flat angles C4'-P-C4' energy: -144.087 flat angles P-C4'-P energy: -89.722 tors. eta vs tors. theta energy: -196.190 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2061.287808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.287808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.233882 (E_RNA) where: Base-Base interactions energy: -1425.957 where: short stacking energy: -591.961 Base-Backbone interact. energy: 0.746 local terms energy: -638.022483 where: bonds (distance) C4'-P energy: -96.962 bonds (distance) P-C4' energy: -130.376 flat angles C4'-P-C4' energy: -143.516 flat angles P-C4'-P energy: -91.155 tors. eta vs tors. theta energy: -176.013 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1959.502500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.502500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.540113 (E_RNA) where: Base-Base interactions energy: -1314.202 where: short stacking energy: -560.759 Base-Backbone interact. energy: -2.207 local terms energy: -646.131837 where: bonds (distance) C4'-P energy: -120.849 bonds (distance) P-C4' energy: -130.040 flat angles C4'-P-C4' energy: -128.349 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -183.970 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1895.966863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.966863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.937444 (E_RNA) where: Base-Base interactions energy: -1305.707 where: short stacking energy: -522.265 Base-Backbone interact. energy: -2.529 local terms energy: -591.700692 where: bonds (distance) C4'-P energy: -111.147 bonds (distance) P-C4' energy: -123.568 flat angles C4'-P-C4' energy: -123.495 flat angles P-C4'-P energy: -65.524 tors. eta vs tors. theta energy: -167.967 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1838.883641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.883641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.039394 (E_RNA) where: Base-Base interactions energy: -1257.412 where: short stacking energy: -510.189 Base-Backbone interact. energy: -1.616 local terms energy: -583.011838 where: bonds (distance) C4'-P energy: -99.032 bonds (distance) P-C4' energy: -122.720 flat angles C4'-P-C4' energy: -127.319 flat angles P-C4'-P energy: -73.564 tors. eta vs tors. theta energy: -160.378 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1749.742437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.647367 (E_RNA) where: Base-Base interactions energy: -1206.209 where: short stacking energy: -501.076 Base-Backbone interact. energy: 2.047 local terms energy: -548.485277 where: bonds (distance) C4'-P energy: -95.835 bonds (distance) P-C4' energy: -101.439 flat angles C4'-P-C4' energy: -121.529 flat angles P-C4'-P energy: -78.346 tors. eta vs tors. theta energy: -151.336 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1648.360634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.360634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.621509 (E_RNA) where: Base-Base interactions energy: -1141.593 where: short stacking energy: -467.475 Base-Backbone interact. energy: -1.104 local terms energy: -510.924752 where: bonds (distance) C4'-P energy: -100.172 bonds (distance) P-C4' energy: -78.646 flat angles C4'-P-C4' energy: -111.803 flat angles P-C4'-P energy: -84.562 tors. eta vs tors. theta energy: -135.742 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1496.008293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.008293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.695825 (E_RNA) where: Base-Base interactions energy: -1014.881 where: short stacking energy: -436.414 Base-Backbone interact. energy: -1.719 local terms energy: -492.095632 where: bonds (distance) C4'-P energy: -105.193 bonds (distance) P-C4' energy: -97.096 flat angles C4'-P-C4' energy: -102.407 flat angles P-C4'-P energy: -64.863 tors. eta vs tors. theta energy: -122.537 Dist. restrs. and SS energy: 12.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1447.347679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.347679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.765876 (E_RNA) where: Base-Base interactions energy: -1001.013 where: short stacking energy: -410.609 Base-Backbone interact. energy: 1.285 local terms energy: -459.036941 where: bonds (distance) C4'-P energy: -91.122 bonds (distance) P-C4' energy: -86.482 flat angles C4'-P-C4' energy: -90.126 flat angles P-C4'-P energy: -71.817 tors. eta vs tors. theta energy: -119.490 Dist. restrs. and SS energy: 11.418 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2200.901206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.901206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.044969 (E_RNA) where: Base-Base interactions energy: -1507.208 where: short stacking energy: -615.369 Base-Backbone interact. energy: -4.558 local terms energy: -694.278686 where: bonds (distance) C4'-P energy: -125.967 bonds (distance) P-C4' energy: -128.903 flat angles C4'-P-C4' energy: -141.290 flat angles P-C4'-P energy: -106.325 tors. eta vs tors. theta energy: -191.794 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2137.226057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.226057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.557631 (E_RNA) where: Base-Base interactions energy: -1489.599 where: short stacking energy: -603.613 Base-Backbone interact. energy: -4.210 local terms energy: -649.748200 where: bonds (distance) C4'-P energy: -113.564 bonds (distance) P-C4' energy: -116.731 flat angles C4'-P-C4' energy: -131.798 flat angles P-C4'-P energy: -90.883 tors. eta vs tors. theta energy: -196.772 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2047.948084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.948084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.277268 (E_RNA) where: Base-Base interactions energy: -1419.092 where: short stacking energy: -583.015 Base-Backbone interact. energy: 0.535 local terms energy: -631.719509 where: bonds (distance) C4'-P energy: -125.161 bonds (distance) P-C4' energy: -108.176 flat angles C4'-P-C4' energy: -126.148 flat angles P-C4'-P energy: -94.195 tors. eta vs tors. theta energy: -178.039 Dist. restrs. and SS energy: 2.329 (S_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: 92 Temperature: 1.050000 Total energy: -1982.880556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.880556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.424337 (E_RNA) where: Base-Base interactions energy: -1340.498 where: short stacking energy: -563.661 Base-Backbone interact. energy: -4.073 local terms energy: -641.853466 where: bonds (distance) C4'-P energy: -118.553 bonds (distance) P-C4' energy: -118.159 flat angles C4'-P-C4' energy: -138.166 flat angles P-C4'-P energy: -85.999 tors. eta vs tors. theta energy: -180.977 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1872.246827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.246827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.533446 (E_RNA) where: Base-Base interactions energy: -1276.104 where: short stacking energy: -559.937 Base-Backbone interact. energy: -0.804 local terms energy: -599.625885 where: bonds (distance) C4'-P energy: -94.721 bonds (distance) P-C4' energy: -106.933 flat angles C4'-P-C4' energy: -134.330 flat angles P-C4'-P energy: -83.487 tors. eta vs tors. theta energy: -180.155 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1843.379746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.379746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.234964 (E_RNA) where: Base-Base interactions energy: -1273.778 where: short stacking energy: -530.051 Base-Backbone interact. energy: -0.288 local terms energy: -573.168805 where: bonds (distance) C4'-P energy: -102.575 bonds (distance) P-C4' energy: -110.205 flat angles C4'-P-C4' energy: -121.665 flat angles P-C4'-P energy: -87.197 tors. eta vs tors. theta energy: -151.526 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1738.628495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.628495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.252370 (E_RNA) where: Base-Base interactions energy: -1161.413 where: short stacking energy: -491.129 Base-Backbone interact. energy: -1.109 local terms energy: -578.729726 where: bonds (distance) C4'-P energy: -125.091 bonds (distance) P-C4' energy: -117.684 flat angles C4'-P-C4' energy: -130.228 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -138.712 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1687.529172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.529172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.955981 (E_RNA) where: Base-Base interactions energy: -1174.966 where: short stacking energy: -490.874 Base-Backbone interact. energy: -2.594 local terms energy: -512.395037 where: bonds (distance) C4'-P energy: -105.829 bonds (distance) P-C4' energy: -78.751 flat angles C4'-P-C4' energy: -115.485 flat angles P-C4'-P energy: -67.453 tors. eta vs tors. theta energy: -144.876 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1498.801839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.801839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.051027 (E_RNA) where: Base-Base interactions energy: -1009.221 where: short stacking energy: -424.991 Base-Backbone interact. energy: -2.677 local terms energy: -495.153814 where: bonds (distance) C4'-P energy: -93.967 bonds (distance) P-C4' energy: -94.601 flat angles C4'-P-C4' energy: -116.521 flat angles P-C4'-P energy: -77.553 tors. eta vs tors. theta energy: -112.510 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1438.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.930949 (E_RNA) where: Base-Base interactions energy: -993.719 where: short stacking energy: -401.913 Base-Backbone interact. energy: -1.071 local terms energy: -451.140659 where: bonds (distance) C4'-P energy: -88.490 bonds (distance) P-C4' energy: -89.540 flat angles C4'-P-C4' energy: -108.252 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -111.672 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2178.862835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.862835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.258221 (E_RNA) where: Base-Base interactions energy: -1504.751 where: short stacking energy: -600.303 Base-Backbone interact. energy: -1.241 local terms energy: -678.266356 where: bonds (distance) C4'-P energy: -121.433 bonds (distance) P-C4' energy: -129.514 flat angles C4'-P-C4' energy: -143.958 flat angles P-C4'-P energy: -99.934 tors. eta vs tors. theta energy: -183.427 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2120.671579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.671579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.386602 (E_RNA) where: Base-Base interactions energy: -1456.363 where: short stacking energy: -615.917 Base-Backbone interact. energy: -3.260 local terms energy: -668.763017 where: bonds (distance) C4'-P energy: -111.491 bonds (distance) P-C4' energy: -120.698 flat angles C4'-P-C4' energy: -139.187 flat angles P-C4'-P energy: -94.679 tors. eta vs tors. theta energy: -202.707 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2063.233971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.233971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.413682 (E_RNA) where: Base-Base interactions energy: -1426.106 where: short stacking energy: -560.941 Base-Backbone interact. energy: -1.281 local terms energy: -638.026031 where: bonds (distance) C4'-P energy: -108.000 bonds (distance) P-C4' energy: -122.365 flat angles C4'-P-C4' energy: -131.891 flat angles P-C4'-P energy: -96.103 tors. eta vs tors. theta energy: -179.667 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1982.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.211559 (E_RNA) where: Base-Base interactions energy: -1386.318 where: short stacking energy: -562.419 Base-Backbone interact. energy: -2.405 local terms energy: -596.488193 where: bonds (distance) C4'-P energy: -92.907 bonds (distance) P-C4' energy: -107.955 flat angles C4'-P-C4' energy: -131.513 flat angles P-C4'-P energy: -90.504 tors. eta vs tors. theta energy: -173.609 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1900.131108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.131108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.035743 (E_RNA) where: Base-Base interactions energy: -1308.140 where: short stacking energy: -542.871 Base-Backbone interact. energy: -1.129 local terms energy: -595.766637 where: bonds (distance) C4'-P energy: -115.451 bonds (distance) P-C4' energy: -106.048 flat angles C4'-P-C4' energy: -121.206 flat angles P-C4'-P energy: -84.433 tors. eta vs tors. theta energy: -168.629 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1849.674528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.674528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.953749 (E_RNA) where: Base-Base interactions energy: -1264.001 where: short stacking energy: -523.067 Base-Backbone interact. energy: -0.996 local terms energy: -588.956523 where: bonds (distance) C4'-P energy: -105.296 bonds (distance) P-C4' energy: -107.294 flat angles C4'-P-C4' energy: -120.354 flat angles P-C4'-P energy: -88.252 tors. eta vs tors. theta energy: -167.760 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1759.929757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.929757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.869465 (E_RNA) where: Base-Base interactions energy: -1219.235 where: short stacking energy: -501.883 Base-Backbone interact. energy: -0.098 local terms energy: -542.536787 where: bonds (distance) C4'-P energy: -103.865 bonds (distance) P-C4' energy: -94.884 flat angles C4'-P-C4' energy: -120.276 flat angles P-C4'-P energy: -70.457 tors. eta vs tors. theta energy: -153.055 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1686.540970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.540970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.668058 (E_RNA) where: Base-Base interactions energy: -1144.471 where: short stacking energy: -461.916 Base-Backbone interact. energy: -0.510 local terms energy: -545.687425 where: bonds (distance) C4'-P energy: -103.444 bonds (distance) P-C4' energy: -113.185 flat angles C4'-P-C4' energy: -107.734 flat angles P-C4'-P energy: -72.133 tors. eta vs tors. theta energy: -149.191 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1530.343059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.343059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.051365 (E_RNA) where: Base-Base interactions energy: -1028.714 where: short stacking energy: -416.687 Base-Backbone interact. energy: -0.194 local terms energy: -510.143133 where: bonds (distance) C4'-P energy: -79.087 bonds (distance) P-C4' energy: -107.033 flat angles C4'-P-C4' energy: -122.246 flat angles P-C4'-P energy: -77.923 tors. eta vs tors. theta energy: -123.854 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1473.120045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.120045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.231471 (E_RNA) where: Base-Base interactions energy: -997.697 where: short stacking energy: -406.506 Base-Backbone interact. energy: 0.449 local terms energy: -483.983610 where: bonds (distance) C4'-P energy: -97.755 bonds (distance) P-C4' energy: -106.911 flat angles C4'-P-C4' energy: -103.330 flat angles P-C4'-P energy: -69.439 tors. eta vs tors. theta energy: -106.548 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2207.720783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.720783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.012537 (E_RNA) where: Base-Base interactions energy: -1547.647 where: short stacking energy: -629.284 Base-Backbone interact. energy: -0.726 local terms energy: -665.639646 where: bonds (distance) C4'-P energy: -116.371 bonds (distance) P-C4' energy: -126.033 flat angles C4'-P-C4' energy: -139.746 flat angles P-C4'-P energy: -87.888 tors. eta vs tors. theta energy: -195.602 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2107.444475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.444475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.534297 (E_RNA) where: Base-Base interactions energy: -1446.326 where: short stacking energy: -603.047 Base-Backbone interact. energy: -3.899 local terms energy: -665.309205 where: bonds (distance) C4'-P energy: -123.211 bonds (distance) P-C4' energy: -113.328 flat angles C4'-P-C4' energy: -132.424 flat angles P-C4'-P energy: -101.627 tors. eta vs tors. theta energy: -194.720 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2028.127767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.127767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.791354 (E_RNA) where: Base-Base interactions energy: -1408.121 where: short stacking energy: -579.304 Base-Backbone interact. energy: -3.487 local terms energy: -621.183414 where: bonds (distance) C4'-P energy: -118.914 bonds (distance) P-C4' energy: -113.370 flat angles C4'-P-C4' energy: -136.661 flat angles P-C4'-P energy: -84.806 tors. eta vs tors. theta energy: -167.432 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1988.985062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.985062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.098165 (E_RNA) where: Base-Base interactions energy: -1353.827 where: short stacking energy: -584.297 Base-Backbone interact. energy: 0.950 local terms energy: -638.220868 where: bonds (distance) C4'-P energy: -98.178 bonds (distance) P-C4' energy: -115.043 flat angles C4'-P-C4' energy: -148.952 flat angles P-C4'-P energy: -93.556 tors. eta vs tors. theta energy: -182.492 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1944.036249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.036249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.066823 (E_RNA) where: Base-Base interactions energy: -1335.298 where: short stacking energy: -552.748 Base-Backbone interact. energy: -3.264 local terms energy: -608.504213 where: bonds (distance) C4'-P energy: -100.528 bonds (distance) P-C4' energy: -120.589 flat angles C4'-P-C4' energy: -134.795 flat angles P-C4'-P energy: -76.785 tors. eta vs tors. theta energy: -175.807 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1828.122265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.122265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.415548 (E_RNA) where: Base-Base interactions energy: -1260.451 where: short stacking energy: -526.930 Base-Backbone interact. energy: -3.174 local terms energy: -566.789927 where: bonds (distance) C4'-P energy: -98.059 bonds (distance) P-C4' energy: -100.554 flat angles C4'-P-C4' energy: -126.582 flat angles P-C4'-P energy: -83.897 tors. eta vs tors. theta energy: -157.697 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1696.023508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.023508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.564705 (E_RNA) where: Base-Base interactions energy: -1161.088 where: short stacking energy: -478.868 Base-Backbone interact. energy: -0.474 local terms energy: -537.002547 where: bonds (distance) C4'-P energy: -92.341 bonds (distance) P-C4' energy: -112.058 flat angles C4'-P-C4' energy: -113.810 flat angles P-C4'-P energy: -72.072 tors. eta vs tors. theta energy: -146.721 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1690.942875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.942875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.627469 (E_RNA) where: Base-Base interactions energy: -1153.983 where: short stacking energy: -485.298 Base-Backbone interact. energy: -1.526 local terms energy: -539.118240 where: bonds (distance) C4'-P energy: -91.275 bonds (distance) P-C4' energy: -105.972 flat angles C4'-P-C4' energy: -119.731 flat angles P-C4'-P energy: -82.628 tors. eta vs tors. theta energy: -139.511 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1529.512790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.512790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.009815 (E_RNA) where: Base-Base interactions energy: -1047.227 where: short stacking energy: -419.295 Base-Backbone interact. energy: 1.625 local terms energy: -503.407172 where: bonds (distance) C4'-P energy: -102.338 bonds (distance) P-C4' energy: -81.624 flat angles C4'-P-C4' energy: -113.859 flat angles P-C4'-P energy: -82.785 tors. eta vs tors. theta energy: -122.800 Dist. restrs. and SS energy: 19.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1533.855058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.855058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.381117 (E_RNA) where: Base-Base interactions energy: -1067.499 where: short stacking energy: -430.968 Base-Backbone interact. energy: -0.575 local terms energy: -472.307030 where: bonds (distance) C4'-P energy: -96.359 bonds (distance) P-C4' energy: -93.830 flat angles C4'-P-C4' energy: -97.253 flat angles P-C4'-P energy: -55.539 tors. eta vs tors. theta energy: -129.326 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2174.713802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.713802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.837491 (E_RNA) where: Base-Base interactions energy: -1494.301 where: short stacking energy: -603.874 Base-Backbone interact. energy: -2.174 local terms energy: -681.362423 where: bonds (distance) C4'-P energy: -127.971 bonds (distance) P-C4' energy: -123.708 flat angles C4'-P-C4' energy: -148.884 flat angles P-C4'-P energy: -97.364 tors. eta vs tors. theta energy: -183.435 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2146.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.135888 (E_RNA) where: Base-Base interactions energy: -1483.918 where: short stacking energy: -612.790 Base-Backbone interact. energy: -3.944 local terms energy: -668.273704 where: bonds (distance) C4'-P energy: -113.509 bonds (distance) P-C4' energy: -114.528 flat angles C4'-P-C4' energy: -143.204 flat angles P-C4'-P energy: -86.617 tors. eta vs tors. theta energy: -210.416 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2044.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.677375 (E_RNA) where: Base-Base interactions energy: -1393.738 where: short stacking energy: -567.646 Base-Backbone interact. energy: -0.099 local terms energy: -652.840731 where: bonds (distance) C4'-P energy: -127.118 bonds (distance) P-C4' energy: -134.552 flat angles C4'-P-C4' energy: -136.850 flat angles P-C4'-P energy: -83.765 tors. eta vs tors. theta energy: -170.555 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1952.317095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.317095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.793085 (E_RNA) where: Base-Base interactions energy: -1330.379 where: short stacking energy: -566.579 Base-Backbone interact. energy: -1.613 local terms energy: -623.800563 where: bonds (distance) C4'-P energy: -111.663 bonds (distance) P-C4' energy: -105.384 flat angles C4'-P-C4' energy: -139.783 flat angles P-C4'-P energy: -86.003 tors. eta vs tors. theta energy: -180.967 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1936.284945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.284945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.172235 (E_RNA) where: Base-Base interactions energy: -1322.497 where: short stacking energy: -557.168 Base-Backbone interact. energy: -1.667 local terms energy: -615.008715 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -116.848 flat angles C4'-P-C4' energy: -132.547 flat angles P-C4'-P energy: -80.110 tors. eta vs tors. theta energy: -177.121 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1841.782329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.782329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.747924 (E_RNA) where: Base-Base interactions energy: -1258.766 where: short stacking energy: -545.867 Base-Backbone interact. energy: 2.515 local terms energy: -591.497318 where: bonds (distance) C4'-P energy: -114.710 bonds (distance) P-C4' energy: -105.198 flat angles C4'-P-C4' energy: -113.174 flat angles P-C4'-P energy: -83.804 tors. eta vs tors. theta energy: -174.611 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1702.450222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.450222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.013483 (E_RNA) where: Base-Base interactions energy: -1169.417 where: short stacking energy: -500.307 Base-Backbone interact. energy: 1.386 local terms energy: -536.982602 where: bonds (distance) C4'-P energy: -90.213 bonds (distance) P-C4' energy: -116.379 flat angles C4'-P-C4' energy: -114.892 flat angles P-C4'-P energy: -73.441 tors. eta vs tors. theta energy: -142.057 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1617.538825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.538825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.809757 (E_RNA) where: Base-Base interactions energy: -1115.554 where: short stacking energy: -465.825 Base-Backbone interact. energy: -2.105 local terms energy: -510.151028 where: bonds (distance) C4'-P energy: -97.648 bonds (distance) P-C4' energy: -98.312 flat angles C4'-P-C4' energy: -106.037 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -145.182 Dist. restrs. and SS energy: 10.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1639.902201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.902201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.258067 (E_RNA) where: Base-Base interactions energy: -1116.460 where: short stacking energy: -478.232 Base-Backbone interact. energy: 4.650 local terms energy: -537.447960 where: bonds (distance) C4'-P energy: -88.058 bonds (distance) P-C4' energy: -93.161 flat angles C4'-P-C4' energy: -110.649 flat angles P-C4'-P energy: -81.827 tors. eta vs tors. theta energy: -163.753 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1456.582849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.582849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.867565 (E_RNA) where: Base-Base interactions energy: -1007.567 where: short stacking energy: -407.662 Base-Backbone interact. energy: 1.934 local terms energy: -460.234531 where: bonds (distance) C4'-P energy: -91.151 bonds (distance) P-C4' energy: -101.030 flat angles C4'-P-C4' energy: -105.274 flat angles P-C4'-P energy: -59.698 tors. eta vs tors. theta energy: -103.081 Dist. restrs. and SS energy: 9.285 (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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2195.803039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.803039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.226841 (E_RNA) where: Base-Base interactions energy: -1528.988 where: short stacking energy: -611.236 Base-Backbone interact. energy: 0.144 local terms energy: -672.383726 where: bonds (distance) C4'-P energy: -108.329 bonds (distance) P-C4' energy: -127.832 flat angles C4'-P-C4' energy: -146.202 flat angles P-C4'-P energy: -98.573 tors. eta vs tors. theta energy: -191.448 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2122.147699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.147699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.041973 (E_RNA) where: Base-Base interactions energy: -1487.873 where: short stacking energy: -623.365 Base-Backbone interact. energy: -3.679 local terms energy: -639.489678 where: bonds (distance) C4'-P energy: -120.995 bonds (distance) P-C4' energy: -106.072 flat angles C4'-P-C4' energy: -132.269 flat angles P-C4'-P energy: -90.509 tors. eta vs tors. theta energy: -189.645 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2049.007130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.007130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.804134 (E_RNA) where: Base-Base interactions energy: -1416.571 where: short stacking energy: -606.946 Base-Backbone interact. energy: 0.205 local terms energy: -635.438141 where: bonds (distance) C4'-P energy: -106.766 bonds (distance) P-C4' energy: -116.708 flat angles C4'-P-C4' energy: -134.653 flat angles P-C4'-P energy: -81.914 tors. eta vs tors. theta energy: -195.396 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2017.684820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.684820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.990242 (E_RNA) where: Base-Base interactions energy: -1403.480 where: short stacking energy: -571.669 Base-Backbone interact. energy: -1.996 local terms energy: -615.513556 where: bonds (distance) C4'-P energy: -131.239 bonds (distance) P-C4' energy: -98.089 flat angles C4'-P-C4' energy: -131.924 flat angles P-C4'-P energy: -79.534 tors. eta vs tors. theta energy: -174.727 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1919.458270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.458270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.660821 (E_RNA) where: Base-Base interactions energy: -1301.578 where: short stacking energy: -548.842 Base-Backbone interact. energy: -5.978 local terms energy: -616.105240 where: bonds (distance) C4'-P energy: -116.746 bonds (distance) P-C4' energy: -118.359 flat angles C4'-P-C4' energy: -125.239 flat angles P-C4'-P energy: -82.582 tors. eta vs tors. theta energy: -173.179 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1841.272610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.272610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.567635 (E_RNA) where: Base-Base interactions energy: -1261.704 where: short stacking energy: -522.903 Base-Backbone interact. energy: -2.017 local terms energy: -580.847310 where: bonds (distance) C4'-P energy: -114.142 bonds (distance) P-C4' energy: -93.071 flat angles C4'-P-C4' energy: -119.408 flat angles P-C4'-P energy: -86.583 tors. eta vs tors. theta energy: -167.643 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1697.019408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.019408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.649673 (E_RNA) where: Base-Base interactions energy: -1152.395 where: short stacking energy: -476.220 Base-Backbone interact. energy: -3.876 local terms energy: -543.378513 where: bonds (distance) C4'-P energy: -100.589 bonds (distance) P-C4' energy: -94.862 flat angles C4'-P-C4' energy: -118.012 flat angles P-C4'-P energy: -86.846 tors. eta vs tors. theta energy: -143.069 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1565.136759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.136759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.412022 (E_RNA) where: Base-Base interactions energy: -1056.041 where: short stacking energy: -430.356 Base-Backbone interact. energy: -5.815 local terms energy: -511.556052 where: bonds (distance) C4'-P energy: -108.804 bonds (distance) P-C4' energy: -102.043 flat angles C4'-P-C4' energy: -100.759 flat angles P-C4'-P energy: -63.969 tors. eta vs tors. theta energy: -135.980 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1608.696234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.696234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.658927 (E_RNA) where: Base-Base interactions energy: -1107.366 where: short stacking energy: -458.853 Base-Backbone interact. energy: -0.346 local terms energy: -503.946987 where: bonds (distance) C4'-P energy: -114.658 bonds (distance) P-C4' energy: -95.513 flat angles C4'-P-C4' energy: -104.347 flat angles P-C4'-P energy: -55.659 tors. eta vs tors. theta energy: -133.770 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1471.010238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.010238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.609597 (E_RNA) where: Base-Base interactions energy: -997.285 where: short stacking energy: -423.787 Base-Backbone interact. energy: -4.211 local terms energy: -474.113793 where: bonds (distance) C4'-P energy: -97.401 bonds (distance) P-C4' energy: -98.377 flat angles C4'-P-C4' energy: -100.628 flat angles P-C4'-P energy: -72.232 tors. eta vs tors. theta energy: -105.476 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2206.789186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.789186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.267271 (E_RNA) where: Base-Base interactions energy: -1556.041 where: short stacking energy: -607.383 Base-Backbone interact. energy: 0.288 local terms energy: -657.514237 where: bonds (distance) C4'-P energy: -118.880 bonds (distance) P-C4' energy: -133.261 flat angles C4'-P-C4' energy: -137.753 flat angles P-C4'-P energy: -85.586 tors. eta vs tors. theta energy: -182.034 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2138.992905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.992905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.826961 (E_RNA) where: Base-Base interactions energy: -1461.639 where: short stacking energy: -625.832 Base-Backbone interact. energy: 0.325 local terms energy: -686.513210 where: bonds (distance) C4'-P energy: -129.812 bonds (distance) P-C4' energy: -121.778 flat angles C4'-P-C4' energy: -139.099 flat angles P-C4'-P energy: -100.316 tors. eta vs tors. theta energy: -195.509 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2048.562620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.562620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.883317 (E_RNA) where: Base-Base interactions energy: -1401.759 where: short stacking energy: -580.863 Base-Backbone interact. energy: -0.517 local terms energy: -647.607134 where: bonds (distance) C4'-P energy: -121.667 bonds (distance) P-C4' energy: -107.616 flat angles C4'-P-C4' energy: -139.980 flat angles P-C4'-P energy: -88.476 tors. eta vs tors. theta energy: -189.868 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2036.664768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.664768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.674173 (E_RNA) where: Base-Base interactions energy: -1437.210 where: short stacking energy: -591.328 Base-Backbone interact. energy: -1.982 local terms energy: -600.481735 where: bonds (distance) C4'-P energy: -98.035 bonds (distance) P-C4' energy: -115.839 flat angles C4'-P-C4' energy: -139.459 flat angles P-C4'-P energy: -77.555 tors. eta vs tors. theta energy: -169.594 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1865.906529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.906529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.846555 (E_RNA) where: Base-Base interactions energy: -1274.072 where: short stacking energy: -526.915 Base-Backbone interact. energy: -1.359 local terms energy: -593.415552 where: bonds (distance) C4'-P energy: -107.300 bonds (distance) P-C4' energy: -130.048 flat angles C4'-P-C4' energy: -119.568 flat angles P-C4'-P energy: -71.865 tors. eta vs tors. theta energy: -164.634 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1817.834877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.834877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.823931 (E_RNA) where: Base-Base interactions energy: -1251.353 where: short stacking energy: -519.793 Base-Backbone interact. energy: -1.783 local terms energy: -567.688309 where: bonds (distance) C4'-P energy: -90.898 bonds (distance) P-C4' energy: -106.080 flat angles C4'-P-C4' energy: -118.935 flat angles P-C4'-P energy: -82.809 tors. eta vs tors. theta energy: -168.966 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1716.023951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.023951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.721571 (E_RNA) where: Base-Base interactions energy: -1214.016 where: short stacking energy: -498.249 Base-Backbone interact. energy: -3.417 local terms energy: -503.289136 where: bonds (distance) C4'-P energy: -96.674 bonds (distance) P-C4' energy: -79.946 flat angles C4'-P-C4' energy: -114.732 flat angles P-C4'-P energy: -73.921 tors. eta vs tors. theta energy: -138.015 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1634.924801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.924801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.876153 (E_RNA) where: Base-Base interactions energy: -1118.843 where: short stacking energy: -453.330 Base-Backbone interact. energy: 0.509 local terms energy: -518.542088 where: bonds (distance) C4'-P energy: -98.701 bonds (distance) P-C4' energy: -117.431 flat angles C4'-P-C4' energy: -107.233 flat angles P-C4'-P energy: -69.945 tors. eta vs tors. theta energy: -125.232 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1519.186862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.186862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.046832 (E_RNA) where: Base-Base interactions energy: -1051.284 where: short stacking energy: -409.882 Base-Backbone interact. energy: 1.720 local terms energy: -482.482214 where: bonds (distance) C4'-P energy: -98.647 bonds (distance) P-C4' energy: -102.725 flat angles C4'-P-C4' energy: -96.942 flat angles P-C4'-P energy: -60.887 tors. eta vs tors. theta energy: -123.281 Dist. restrs. and SS energy: 12.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1495.360860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.360860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.107637 (E_RNA) where: Base-Base interactions energy: -1034.999 where: short stacking energy: -428.342 Base-Backbone interact. energy: -3.034 local terms energy: -463.075004 where: bonds (distance) C4'-P energy: -96.508 bonds (distance) P-C4' energy: -98.183 flat angles C4'-P-C4' energy: -90.882 flat angles P-C4'-P energy: -62.593 tors. eta vs tors. theta energy: -114.910 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2183.218022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.218022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.908370 (E_RNA) where: Base-Base interactions energy: -1502.233 where: short stacking energy: -637.831 Base-Backbone interact. energy: -3.155 local terms energy: -685.521347 where: bonds (distance) C4'-P energy: -136.912 bonds (distance) P-C4' energy: -126.206 flat angles C4'-P-C4' energy: -136.694 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -196.358 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2113.712771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.712771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.317871 (E_RNA) where: Base-Base interactions energy: -1503.960 where: short stacking energy: -610.593 Base-Backbone interact. energy: -2.792 local terms energy: -619.566484 where: bonds (distance) C4'-P energy: -110.545 bonds (distance) P-C4' energy: -103.969 flat angles C4'-P-C4' energy: -127.462 flat angles P-C4'-P energy: -91.475 tors. eta vs tors. theta energy: -186.115 Dist. restrs. and SS energy: 12.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2040.040358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.040358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.856417 (E_RNA) where: Base-Base interactions energy: -1414.371 where: short stacking energy: -555.678 Base-Backbone interact. energy: -0.949 local terms energy: -627.536882 where: bonds (distance) C4'-P energy: -114.282 bonds (distance) P-C4' energy: -132.805 flat angles C4'-P-C4' energy: -125.348 flat angles P-C4'-P energy: -76.622 tors. eta vs tors. theta energy: -178.479 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1995.677662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.677662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.743653 (E_RNA) where: Base-Base interactions energy: -1371.964 where: short stacking energy: -556.269 Base-Backbone interact. energy: -3.499 local terms energy: -623.281386 where: bonds (distance) C4'-P energy: -117.270 bonds (distance) P-C4' energy: -109.913 flat angles C4'-P-C4' energy: -130.567 flat angles P-C4'-P energy: -79.390 tors. eta vs tors. theta energy: -186.141 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1880.961410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.961410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.607786 (E_RNA) where: Base-Base interactions energy: -1277.559 where: short stacking energy: -539.045 Base-Backbone interact. energy: -4.669 local terms energy: -602.379917 where: bonds (distance) C4'-P energy: -121.968 bonds (distance) P-C4' energy: -119.516 flat angles C4'-P-C4' energy: -121.587 flat angles P-C4'-P energy: -78.542 tors. eta vs tors. theta energy: -160.767 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1793.398367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.398367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.932869 (E_RNA) where: Base-Base interactions energy: -1222.630 where: short stacking energy: -524.724 Base-Backbone interact. energy: -1.531 local terms energy: -573.771769 where: bonds (distance) C4'-P energy: -114.116 bonds (distance) P-C4' energy: -114.001 flat angles C4'-P-C4' energy: -121.156 flat angles P-C4'-P energy: -67.973 tors. eta vs tors. theta energy: -156.526 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1701.237553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.237553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.549258 (E_RNA) where: Base-Base interactions energy: -1169.481 where: short stacking energy: -472.977 Base-Backbone interact. energy: -0.099 local terms energy: -533.970099 where: bonds (distance) C4'-P energy: -105.852 bonds (distance) P-C4' energy: -110.834 flat angles C4'-P-C4' energy: -123.462 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -141.712 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1610.011822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.011822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.046077 (E_RNA) where: Base-Base interactions energy: -1110.350 where: short stacking energy: -476.588 Base-Backbone interact. energy: -1.478 local terms energy: -502.217806 where: bonds (distance) C4'-P energy: -68.576 bonds (distance) P-C4' energy: -92.223 flat angles C4'-P-C4' energy: -123.931 flat angles P-C4'-P energy: -76.569 tors. eta vs tors. theta energy: -140.918 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1522.920389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.920389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.157912 (E_RNA) where: Base-Base interactions energy: -1036.568 where: short stacking energy: -462.998 Base-Backbone interact. energy: -1.611 local terms energy: -489.978824 where: bonds (distance) C4'-P energy: -110.844 bonds (distance) P-C4' energy: -79.719 flat angles C4'-P-C4' energy: -113.397 flat angles P-C4'-P energy: -64.204 tors. eta vs tors. theta energy: -121.814 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1473.420755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.420755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.000890 (E_RNA) where: Base-Base interactions energy: -1006.931 where: short stacking energy: -422.161 Base-Backbone interact. energy: -0.344 local terms energy: -472.725061 where: bonds (distance) C4'-P energy: -79.378 bonds (distance) P-C4' energy: -114.727 flat angles C4'-P-C4' energy: -90.981 flat angles P-C4'-P energy: -62.310 tors. eta vs tors. theta energy: -125.329 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2195.223569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.223569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.140546 (E_RNA) where: Base-Base interactions energy: -1522.211 where: short stacking energy: -636.547 Base-Backbone interact. energy: -0.810 local terms energy: -676.119269 where: bonds (distance) C4'-P energy: -125.488 bonds (distance) P-C4' energy: -121.423 flat angles C4'-P-C4' energy: -143.586 flat angles P-C4'-P energy: -96.621 tors. eta vs tors. theta energy: -189.002 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2147.627627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.627627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.573708 (E_RNA) where: Base-Base interactions energy: -1479.724 where: short stacking energy: -604.444 Base-Backbone interact. energy: -3.321 local terms energy: -674.529320 where: bonds (distance) C4'-P energy: -131.958 bonds (distance) P-C4' energy: -125.476 flat angles C4'-P-C4' energy: -136.819 flat angles P-C4'-P energy: -93.703 tors. eta vs tors. theta energy: -186.573 Dist. restrs. and SS energy: 9.946 (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: 99 Temperature: 1.000000 Total energy: -2065.944696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.944696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.609662 (E_RNA) where: Base-Base interactions energy: -1429.521 where: short stacking energy: -580.344 Base-Backbone interact. energy: -2.739 local terms energy: -638.349086 where: bonds (distance) C4'-P energy: -99.776 bonds (distance) P-C4' energy: -126.908 flat angles C4'-P-C4' energy: -130.938 flat angles P-C4'-P energy: -95.735 tors. eta vs tors. theta energy: -184.992 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1955.083426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.083426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.358479 (E_RNA) where: Base-Base interactions energy: -1322.383 where: short stacking energy: -548.120 Base-Backbone interact. energy: 0.557 local terms energy: -637.532631 where: bonds (distance) C4'-P energy: -115.785 bonds (distance) P-C4' energy: -117.011 flat angles C4'-P-C4' energy: -134.182 flat angles P-C4'-P energy: -99.976 tors. eta vs tors. theta energy: -170.579 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1884.577213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.577213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.110063 (E_RNA) where: Base-Base interactions energy: -1282.725 where: short stacking energy: -533.345 Base-Backbone interact. energy: -2.353 local terms energy: -603.031394 where: bonds (distance) C4'-P energy: -105.446 bonds (distance) P-C4' energy: -111.297 flat angles C4'-P-C4' energy: -129.890 flat angles P-C4'-P energy: -86.276 tors. eta vs tors. theta energy: -170.123 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1804.967911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.967911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.313058 (E_RNA) where: Base-Base interactions energy: -1212.137 where: short stacking energy: -518.199 Base-Backbone interact. energy: -3.695 local terms energy: -594.481156 where: bonds (distance) C4'-P energy: -116.269 bonds (distance) P-C4' energy: -113.296 flat angles C4'-P-C4' energy: -127.075 flat angles P-C4'-P energy: -75.579 tors. eta vs tors. theta energy: -162.262 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1744.110140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.110140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.378721 (E_RNA) where: Base-Base interactions energy: -1190.765 where: short stacking energy: -492.377 Base-Backbone interact. energy: 0.700 local terms energy: -561.313568 where: bonds (distance) C4'-P energy: -104.129 bonds (distance) P-C4' energy: -101.711 flat angles C4'-P-C4' energy: -115.822 flat angles P-C4'-P energy: -83.564 tors. eta vs tors. theta energy: -156.088 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1640.686496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.686496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.230145 (E_RNA) where: Base-Base interactions energy: -1124.154 where: short stacking energy: -475.139 Base-Backbone interact. energy: -3.699 local terms energy: -520.377259 where: bonds (distance) C4'-P energy: -97.162 bonds (distance) P-C4' energy: -90.530 flat angles C4'-P-C4' energy: -105.834 flat angles P-C4'-P energy: -84.592 tors. eta vs tors. theta energy: -142.259 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1517.673016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.673016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.797485 (E_RNA) where: Base-Base interactions energy: -1049.738 where: short stacking energy: -429.493 Base-Backbone interact. energy: 4.174 local terms energy: -477.233554 where: bonds (distance) C4'-P energy: -97.280 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -100.418 flat angles P-C4'-P energy: -80.673 tors. eta vs tors. theta energy: -117.040 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1471.735960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.735960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.302004 (E_RNA) where: Base-Base interactions energy: -996.593 where: short stacking energy: -412.110 Base-Backbone interact. energy: -0.251 local terms energy: -483.457555 where: bonds (distance) C4'-P energy: -86.306 bonds (distance) P-C4' energy: -105.409 flat angles C4'-P-C4' energy: -103.029 flat angles P-C4'-P energy: -74.412 tors. eta vs tors. theta energy: -114.303 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2203.844185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.844185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.133691 (E_RNA) where: Base-Base interactions energy: -1533.498 where: short stacking energy: -627.892 Base-Backbone interact. energy: -2.297 local terms energy: -672.339093 where: bonds (distance) C4'-P energy: -120.033 bonds (distance) P-C4' energy: -119.209 flat angles C4'-P-C4' energy: -146.789 flat angles P-C4'-P energy: -96.572 tors. eta vs tors. theta energy: -189.736 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2152.302891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.302891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.263814 (E_RNA) where: Base-Base interactions energy: -1482.217 where: short stacking energy: -615.230 Base-Backbone interact. energy: -2.677 local terms energy: -678.369619 where: bonds (distance) C4'-P energy: -129.962 bonds (distance) P-C4' energy: -122.602 flat angles C4'-P-C4' energy: -133.852 flat angles P-C4'-P energy: -95.564 tors. eta vs tors. theta energy: -196.390 Dist. restrs. and SS energy: 10.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2100.416578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.416578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.048715 (E_RNA) where: Base-Base interactions energy: -1454.497 where: short stacking energy: -586.201 Base-Backbone interact. energy: -1.619 local terms energy: -648.932696 where: bonds (distance) C4'-P energy: -115.829 bonds (distance) P-C4' energy: -123.321 flat angles C4'-P-C4' energy: -135.479 flat angles P-C4'-P energy: -85.259 tors. eta vs tors. theta energy: -189.044 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1935.571299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.571299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.722359 (E_RNA) where: Base-Base interactions energy: -1341.989 where: short stacking energy: -547.126 Base-Backbone interact. energy: -2.970 local terms energy: -592.762945 where: bonds (distance) C4'-P energy: -111.336 bonds (distance) P-C4' energy: -110.064 flat angles C4'-P-C4' energy: -124.991 flat angles P-C4'-P energy: -76.493 tors. eta vs tors. theta energy: -169.878 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1881.739584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.167545 (E_RNA) where: Base-Base interactions energy: -1286.613 where: short stacking energy: -532.568 Base-Backbone interact. energy: -2.451 local terms energy: -602.103551 where: bonds (distance) C4'-P energy: -121.593 bonds (distance) P-C4' energy: -110.267 flat angles C4'-P-C4' energy: -117.600 flat angles P-C4'-P energy: -80.632 tors. eta vs tors. theta energy: -172.012 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1749.899388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.899388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.787756 (E_RNA) where: Base-Base interactions energy: -1207.675 where: short stacking energy: -491.951 Base-Backbone interact. energy: -0.843 local terms energy: -550.269282 where: bonds (distance) C4'-P energy: -110.852 bonds (distance) P-C4' energy: -91.763 flat angles C4'-P-C4' energy: -115.118 flat angles P-C4'-P energy: -81.521 tors. eta vs tors. theta energy: -151.015 Dist. restrs. and SS energy: 8.888 (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: 100 Temperature: 1.200000 Total energy: -1679.444100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.444100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.729512 (E_RNA) where: Base-Base interactions energy: -1124.354 where: short stacking energy: -453.283 Base-Backbone interact. energy: -1.046 local terms energy: -556.329438 where: bonds (distance) C4'-P energy: -110.567 bonds (distance) P-C4' energy: -96.980 flat angles C4'-P-C4' energy: -112.421 flat angles P-C4'-P energy: -93.207 tors. eta vs tors. theta energy: -143.154 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1658.062520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.062520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.376853 (E_RNA) where: Base-Base interactions energy: -1105.592 where: short stacking energy: -448.882 Base-Backbone interact. energy: -2.587 local terms energy: -556.198313 where: bonds (distance) C4'-P energy: -99.921 bonds (distance) P-C4' energy: -106.503 flat angles C4'-P-C4' energy: -124.259 flat angles P-C4'-P energy: -78.735 tors. eta vs tors. theta energy: -146.781 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1547.540839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.540839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.734095 (E_RNA) where: Base-Base interactions energy: -1071.821 where: short stacking energy: -446.877 Base-Backbone interact. energy: 2.113 local terms energy: -482.026228 where: bonds (distance) C4'-P energy: -83.735 bonds (distance) P-C4' energy: -105.301 flat angles C4'-P-C4' energy: -84.034 flat angles P-C4'-P energy: -71.467 tors. eta vs tors. theta energy: -137.488 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1479.730962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.730962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.375219 (E_RNA) where: Base-Base interactions energy: -1004.869 where: short stacking energy: -415.427 Base-Backbone interact. energy: -0.519 local terms energy: -482.986675 where: bonds (distance) C4'-P energy: -100.808 bonds (distance) P-C4' energy: -95.431 flat angles C4'-P-C4' energy: -99.535 flat angles P-C4'-P energy: -54.660 tors. eta vs tors. theta energy: -132.552 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2187.193857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.193857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.595991 (E_RNA) where: Base-Base interactions energy: -1528.693 where: short stacking energy: -639.741 Base-Backbone interact. energy: 0.239 local terms energy: -660.142091 where: bonds (distance) C4'-P energy: -117.301 bonds (distance) P-C4' energy: -124.040 flat angles C4'-P-C4' energy: -140.946 flat angles P-C4'-P energy: -88.463 tors. eta vs tors. theta energy: -189.392 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2123.011801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.011801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.753147 (E_RNA) where: Base-Base interactions energy: -1479.124 where: short stacking energy: -592.113 Base-Backbone interact. energy: -3.088 local terms energy: -650.540971 where: bonds (distance) C4'-P energy: -120.359 bonds (distance) P-C4' energy: -117.123 flat angles C4'-P-C4' energy: -135.517 flat angles P-C4'-P energy: -90.868 tors. eta vs tors. theta energy: -186.674 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2145.364018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.364018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.279682 (E_RNA) where: Base-Base interactions energy: -1487.603 where: short stacking energy: -623.353 Base-Backbone interact. energy: -2.278 local terms energy: -662.398601 where: bonds (distance) C4'-P energy: -121.208 bonds (distance) P-C4' energy: -118.638 flat angles C4'-P-C4' energy: -136.872 flat angles P-C4'-P energy: -81.801 tors. eta vs tors. theta energy: -203.880 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1966.971616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.971616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.085922 (E_RNA) where: Base-Base interactions energy: -1394.818 where: short stacking energy: -576.607 Base-Backbone interact. energy: -3.326 local terms energy: -571.942060 where: bonds (distance) C4'-P energy: -102.029 bonds (distance) P-C4' energy: -108.197 flat angles C4'-P-C4' energy: -112.728 flat angles P-C4'-P energy: -71.784 tors. eta vs tors. theta energy: -177.205 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1862.649548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.649548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.385242 (E_RNA) where: Base-Base interactions energy: -1291.042 where: short stacking energy: -544.111 Base-Backbone interact. energy: -1.932 local terms energy: -572.411194 where: bonds (distance) C4'-P energy: -105.646 bonds (distance) P-C4' energy: -89.905 flat angles C4'-P-C4' energy: -128.197 flat angles P-C4'-P energy: -78.798 tors. eta vs tors. theta energy: -169.864 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1792.681395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.681395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.897745 (E_RNA) where: Base-Base interactions energy: -1226.851 where: short stacking energy: -522.162 Base-Backbone interact. energy: -3.593 local terms energy: -566.453457 where: bonds (distance) C4'-P energy: -98.969 bonds (distance) P-C4' energy: -100.218 flat angles C4'-P-C4' energy: -122.324 flat angles P-C4'-P energy: -85.297 tors. eta vs tors. theta energy: -159.646 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1695.743193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.743193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.030308 (E_RNA) where: Base-Base interactions energy: -1156.337 where: short stacking energy: -486.060 Base-Backbone interact. energy: -0.996 local terms energy: -541.697088 where: bonds (distance) C4'-P energy: -110.688 bonds (distance) P-C4' energy: -109.240 flat angles C4'-P-C4' energy: -120.652 flat angles P-C4'-P energy: -55.910 tors. eta vs tors. theta energy: -145.207 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1652.235618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.235618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.814436 (E_RNA) where: Base-Base interactions energy: -1154.416 where: short stacking energy: -480.468 Base-Backbone interact. energy: 3.652 local terms energy: -504.049908 where: bonds (distance) C4'-P energy: -81.961 bonds (distance) P-C4' energy: -97.586 flat angles C4'-P-C4' energy: -109.513 flat angles P-C4'-P energy: -77.561 tors. eta vs tors. theta energy: -137.428 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1589.033430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.033430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.318027 (E_RNA) where: Base-Base interactions energy: -1085.392 where: short stacking energy: -475.791 Base-Backbone interact. energy: 2.093 local terms energy: -511.018837 where: bonds (distance) C4'-P energy: -102.162 bonds (distance) P-C4' energy: -108.607 flat angles C4'-P-C4' energy: -101.230 flat angles P-C4'-P energy: -66.124 tors. eta vs tors. theta energy: -132.895 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1481.919075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.919075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.240844 (E_RNA) where: Base-Base interactions energy: -1007.620 where: short stacking energy: -423.938 Base-Backbone interact. energy: -0.009 local terms energy: -482.611362 where: bonds (distance) C4'-P energy: -97.098 bonds (distance) P-C4' energy: -103.271 flat angles C4'-P-C4' energy: -101.752 flat angles P-C4'-P energy: -67.148 tors. eta vs tors. theta energy: -113.341 Dist. restrs. and SS energy: 8.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2154.591754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.591754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.746234 (E_RNA) where: Base-Base interactions energy: -1500.653 where: short stacking energy: -620.663 Base-Backbone interact. energy: 0.077 local terms energy: -656.170502 where: bonds (distance) C4'-P energy: -116.217 bonds (distance) P-C4' energy: -127.720 flat angles C4'-P-C4' energy: -134.043 flat angles P-C4'-P energy: -88.645 tors. eta vs tors. theta energy: -189.546 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2136.165718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.165718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.533779 (E_RNA) where: Base-Base interactions energy: -1480.831 where: short stacking energy: -592.368 Base-Backbone interact. energy: -2.095 local terms energy: -660.607339 where: bonds (distance) C4'-P energy: -126.984 bonds (distance) P-C4' energy: -123.565 flat angles C4'-P-C4' energy: -131.947 flat angles P-C4'-P energy: -87.907 tors. eta vs tors. theta energy: -190.205 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2105.908355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.908355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.881878 (E_RNA) where: Base-Base interactions energy: -1458.507 where: short stacking energy: -584.439 Base-Backbone interact. energy: -3.642 local terms energy: -647.732787 where: bonds (distance) C4'-P energy: -102.889 bonds (distance) P-C4' energy: -124.549 flat angles C4'-P-C4' energy: -146.146 flat angles P-C4'-P energy: -80.367 tors. eta vs tors. theta energy: -193.782 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1962.643198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.643198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.704344 (E_RNA) where: Base-Base interactions energy: -1338.149 where: short stacking energy: -528.955 Base-Backbone interact. energy: -1.362 local terms energy: -626.193244 where: bonds (distance) C4'-P energy: -116.233 bonds (distance) P-C4' energy: -104.471 flat angles C4'-P-C4' energy: -136.237 flat angles P-C4'-P energy: -96.804 tors. eta vs tors. theta energy: -172.450 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1859.092875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.092875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.800522 (E_RNA) where: Base-Base interactions energy: -1276.404 where: short stacking energy: -555.013 Base-Backbone interact. energy: -1.782 local terms energy: -584.615116 where: bonds (distance) C4'-P energy: -110.611 bonds (distance) P-C4' energy: -117.060 flat angles C4'-P-C4' energy: -114.880 flat angles P-C4'-P energy: -74.844 tors. eta vs tors. theta energy: -167.219 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1801.181809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.181809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.882019 (E_RNA) where: Base-Base interactions energy: -1245.158 where: short stacking energy: -497.719 Base-Backbone interact. energy: -0.910 local terms energy: -557.813916 where: bonds (distance) C4'-P energy: -81.118 bonds (distance) P-C4' energy: -117.592 flat angles C4'-P-C4' energy: -111.550 flat angles P-C4'-P energy: -88.145 tors. eta vs tors. theta energy: -159.409 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1700.445144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.445144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.056925 (E_RNA) where: Base-Base interactions energy: -1163.966 where: short stacking energy: -456.786 Base-Backbone interact. energy: -1.465 local terms energy: -540.626205 where: bonds (distance) C4'-P energy: -106.430 bonds (distance) P-C4' energy: -100.352 flat angles C4'-P-C4' energy: -104.257 flat angles P-C4'-P energy: -84.468 tors. eta vs tors. theta energy: -145.119 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1647.215247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.215247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.700977 (E_RNA) where: Base-Base interactions energy: -1120.942 where: short stacking energy: -473.324 Base-Backbone interact. energy: -0.434 local terms energy: -530.324362 where: bonds (distance) C4'-P energy: -106.756 bonds (distance) P-C4' energy: -102.320 flat angles C4'-P-C4' energy: -112.084 flat angles P-C4'-P energy: -76.972 tors. eta vs tors. theta energy: -132.193 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1616.213069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.213069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.422905 (E_RNA) where: Base-Base interactions energy: -1098.401 where: short stacking energy: -453.329 Base-Backbone interact. energy: -3.075 local terms energy: -516.946744 where: bonds (distance) C4'-P energy: -100.781 bonds (distance) P-C4' energy: -89.224 flat angles C4'-P-C4' energy: -122.744 flat angles P-C4'-P energy: -71.577 tors. eta vs tors. theta energy: -132.621 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: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1435.859399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.859399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.622003 (E_RNA) where: Base-Base interactions energy: -973.826 where: short stacking energy: -389.236 Base-Backbone interact. energy: -0.929 local terms energy: -468.867124 where: bonds (distance) C4'-P energy: -93.460 bonds (distance) P-C4' energy: -100.855 flat angles C4'-P-C4' energy: -101.526 flat angles P-C4'-P energy: -65.674 tors. eta vs tors. theta energy: -107.352 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2179.802748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.802748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.278683 (E_RNA) where: Base-Base interactions energy: -1507.771 where: short stacking energy: -629.631 Base-Backbone interact. energy: -1.638 local terms energy: -672.869711 where: bonds (distance) C4'-P energy: -117.011 bonds (distance) P-C4' energy: -126.947 flat angles C4'-P-C4' energy: -138.234 flat angles P-C4'-P energy: -99.979 tors. eta vs tors. theta energy: -190.698 Dist. restrs. and SS energy: 2.476 (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: 103 Temperature: 0.950000 Total energy: -2151.376193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.376193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.308953 (E_RNA) where: Base-Base interactions energy: -1491.535 where: short stacking energy: -634.653 Base-Backbone interact. energy: -0.890 local terms energy: -663.883815 where: bonds (distance) C4'-P energy: -111.332 bonds (distance) P-C4' energy: -127.260 flat angles C4'-P-C4' energy: -139.100 flat angles P-C4'-P energy: -88.646 tors. eta vs tors. theta energy: -197.545 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2082.714513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.714513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.805044 (E_RNA) where: Base-Base interactions energy: -1448.394 where: short stacking energy: -606.317 Base-Backbone interact. energy: 0.323 local terms energy: -642.733960 where: bonds (distance) C4'-P energy: -111.401 bonds (distance) P-C4' energy: -118.222 flat angles C4'-P-C4' energy: -125.754 flat angles P-C4'-P energy: -92.662 tors. eta vs tors. theta energy: -194.696 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1974.338134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.338134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.379572 (E_RNA) where: Base-Base interactions energy: -1356.362 where: short stacking energy: -576.762 Base-Backbone interact. energy: -3.737 local terms energy: -617.279715 where: bonds (distance) C4'-P energy: -109.105 bonds (distance) P-C4' energy: -110.174 flat angles C4'-P-C4' energy: -135.239 flat angles P-C4'-P energy: -86.965 tors. eta vs tors. theta energy: -175.797 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1850.033167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.033167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.462181 (E_RNA) where: Base-Base interactions energy: -1263.836 where: short stacking energy: -538.095 Base-Backbone interact. energy: -3.909 local terms energy: -586.716330 where: bonds (distance) C4'-P energy: -104.085 bonds (distance) P-C4' energy: -103.419 flat angles C4'-P-C4' energy: -121.564 flat angles P-C4'-P energy: -91.221 tors. eta vs tors. theta energy: -166.427 Dist. restrs. and SS energy: 4.429 (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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1767.713846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.713846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.852956 (E_RNA) where: Base-Base interactions energy: -1202.457 where: short stacking energy: -494.246 Base-Backbone interact. energy: 5.693 local terms energy: -573.088758 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -111.602 flat angles C4'-P-C4' energy: -124.024 flat angles P-C4'-P energy: -82.660 tors. eta vs tors. theta energy: -147.750 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1722.402427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.402427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.210042 (E_RNA) where: Base-Base interactions energy: -1205.529 where: short stacking energy: -481.099 Base-Backbone interact. energy: -2.949 local terms energy: -515.732725 where: bonds (distance) C4'-P energy: -76.995 bonds (distance) P-C4' energy: -106.229 flat angles C4'-P-C4' energy: -118.640 flat angles P-C4'-P energy: -69.106 tors. eta vs tors. theta energy: -144.763 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1669.715761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.715761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.166671 (E_RNA) where: Base-Base interactions energy: -1129.929 where: short stacking energy: -480.145 Base-Backbone interact. energy: -0.708 local terms energy: -542.529896 where: bonds (distance) C4'-P energy: -98.823 bonds (distance) P-C4' energy: -112.510 flat angles C4'-P-C4' energy: -125.089 flat angles P-C4'-P energy: -74.366 tors. eta vs tors. theta energy: -131.742 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1540.107615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.107615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.772163 (E_RNA) where: Base-Base interactions energy: -1044.064 where: short stacking energy: -448.065 Base-Backbone interact. energy: -3.977 local terms energy: -495.731187 where: bonds (distance) C4'-P energy: -100.491 bonds (distance) P-C4' energy: -88.222 flat angles C4'-P-C4' energy: -121.483 flat angles P-C4'-P energy: -64.973 tors. eta vs tors. theta energy: -120.562 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1453.727029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.727029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.856265 (E_RNA) where: Base-Base interactions energy: -985.303 where: short stacking energy: -391.945 Base-Backbone interact. energy: -3.465 local terms energy: -470.088738 where: bonds (distance) C4'-P energy: -97.960 bonds (distance) P-C4' energy: -100.971 flat angles C4'-P-C4' energy: -110.334 flat angles P-C4'-P energy: -57.373 tors. eta vs tors. theta energy: -103.450 Dist. restrs. and SS energy: 5.129 (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: 104 Temperature: 0.900000 Total energy: -2196.511853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.511853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.070600 (E_RNA) where: Base-Base interactions energy: -1517.927 where: short stacking energy: -640.997 Base-Backbone interact. energy: -2.712 local terms energy: -679.430931 where: bonds (distance) C4'-P energy: -115.998 bonds (distance) P-C4' energy: -125.322 flat angles C4'-P-C4' energy: -144.592 flat angles P-C4'-P energy: -97.796 tors. eta vs tors. theta energy: -195.722 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2147.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.302911 (E_RNA) where: Base-Base interactions energy: -1479.087 where: short stacking energy: -631.169 Base-Backbone interact. energy: 1.277 local terms energy: -672.492617 where: bonds (distance) C4'-P energy: -123.054 bonds (distance) P-C4' energy: -116.278 flat angles C4'-P-C4' energy: -133.738 flat angles P-C4'-P energy: -98.770 tors. eta vs tors. theta energy: -200.653 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2076.639781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.639781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.272009 (E_RNA) where: Base-Base interactions energy: -1444.782 where: short stacking energy: -596.211 Base-Backbone interact. energy: -2.244 local terms energy: -639.246081 where: bonds (distance) C4'-P energy: -101.726 bonds (distance) P-C4' energy: -119.502 flat angles C4'-P-C4' energy: -138.835 flat angles P-C4'-P energy: -87.705 tors. eta vs tors. theta energy: -191.478 Dist. restrs. and SS energy: 9.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1976.868506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.868506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.202966 (E_RNA) where: Base-Base interactions energy: -1344.856 where: short stacking energy: -552.546 Base-Backbone interact. energy: -3.567 local terms energy: -630.779970 where: bonds (distance) C4'-P energy: -124.940 bonds (distance) P-C4' energy: -108.972 flat angles C4'-P-C4' energy: -130.595 flat angles P-C4'-P energy: -86.196 tors. eta vs tors. theta energy: -180.077 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1888.898594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.898594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.566878 (E_RNA) where: Base-Base interactions energy: -1290.285 where: short stacking energy: -563.295 Base-Backbone interact. energy: -1.432 local terms energy: -599.849826 where: bonds (distance) C4'-P energy: -115.875 bonds (distance) P-C4' energy: -124.812 flat angles C4'-P-C4' energy: -120.594 flat angles P-C4'-P energy: -62.769 tors. eta vs tors. theta energy: -175.799 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1740.094151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.094151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.848905 (E_RNA) where: Base-Base interactions energy: -1207.885 where: short stacking energy: -501.385 Base-Backbone interact. energy: -1.145 local terms energy: -534.818864 where: bonds (distance) C4'-P energy: -109.448 bonds (distance) P-C4' energy: -88.621 flat angles C4'-P-C4' energy: -121.950 flat angles P-C4'-P energy: -66.145 tors. eta vs tors. theta energy: -148.655 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1737.304525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.304525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.803390 (E_RNA) where: Base-Base interactions energy: -1194.940 where: short stacking energy: -487.713 Base-Backbone interact. energy: 1.526 local terms energy: -545.390051 where: bonds (distance) C4'-P energy: -92.419 bonds (distance) P-C4' energy: -108.029 flat angles C4'-P-C4' energy: -128.492 flat angles P-C4'-P energy: -82.938 tors. eta vs tors. theta energy: -133.513 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1662.660709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.660709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.288936 (E_RNA) where: Base-Base interactions energy: -1176.570 where: short stacking energy: -481.385 Base-Backbone interact. energy: 2.246 local terms energy: -490.964530 where: bonds (distance) C4'-P energy: -75.112 bonds (distance) P-C4' energy: -103.228 flat angles C4'-P-C4' energy: -115.049 flat angles P-C4'-P energy: -59.168 tors. eta vs tors. theta energy: -138.408 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1582.784450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.784450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.032515 (E_RNA) where: Base-Base interactions energy: -1103.564 where: short stacking energy: -468.303 Base-Backbone interact. energy: -1.757 local terms energy: -479.711440 where: bonds (distance) C4'-P energy: -87.383 bonds (distance) P-C4' energy: -84.187 flat angles C4'-P-C4' energy: -101.212 flat angles P-C4'-P energy: -62.932 tors. eta vs tors. theta energy: -143.998 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1477.143022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.143022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.977066 (E_RNA) where: Base-Base interactions energy: -1026.247 where: short stacking energy: -416.610 Base-Backbone interact. energy: -2.895 local terms energy: -456.835053 where: bonds (distance) C4'-P energy: -84.186 bonds (distance) P-C4' energy: -97.783 flat angles C4'-P-C4' energy: -99.538 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -112.370 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2186.416801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.416801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.818976 (E_RNA) where: Base-Base interactions energy: -1513.667 where: short stacking energy: -613.261 Base-Backbone interact. energy: -3.819 local terms energy: -672.333500 where: bonds (distance) C4'-P energy: -115.170 bonds (distance) P-C4' energy: -132.017 flat angles C4'-P-C4' energy: -148.771 flat angles P-C4'-P energy: -86.406 tors. eta vs tors. theta energy: -189.968 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2150.149409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.149409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.493250 (E_RNA) where: Base-Base interactions energy: -1459.383 where: short stacking energy: -631.467 Base-Backbone interact. energy: -2.067 local terms energy: -691.043482 where: bonds (distance) C4'-P energy: -115.079 bonds (distance) P-C4' energy: -132.148 flat angles C4'-P-C4' energy: -150.079 flat angles P-C4'-P energy: -95.456 tors. eta vs tors. theta energy: -198.281 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2066.524781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.524781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.998351 (E_RNA) where: Base-Base interactions energy: -1421.043 where: short stacking energy: -592.475 Base-Backbone interact. energy: -2.430 local terms energy: -650.525024 where: bonds (distance) C4'-P energy: -120.699 bonds (distance) P-C4' energy: -116.044 flat angles C4'-P-C4' energy: -140.957 flat angles P-C4'-P energy: -81.437 tors. eta vs tors. theta energy: -191.388 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1986.812260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.812260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.817402 (E_RNA) where: Base-Base interactions energy: -1361.026 where: short stacking energy: -583.146 Base-Backbone interact. energy: -0.654 local terms energy: -628.138005 where: bonds (distance) C4'-P energy: -118.464 bonds (distance) P-C4' energy: -113.914 flat angles C4'-P-C4' energy: -130.437 flat angles P-C4'-P energy: -82.517 tors. eta vs tors. theta energy: -182.806 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1880.033158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.033158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.250605 (E_RNA) where: Base-Base interactions energy: -1301.590 where: short stacking energy: -531.387 Base-Backbone interact. energy: 1.676 local terms energy: -585.336843 where: bonds (distance) C4'-P energy: -105.025 bonds (distance) P-C4' energy: -98.722 flat angles C4'-P-C4' energy: -123.658 flat angles P-C4'-P energy: -82.536 tors. eta vs tors. theta energy: -175.396 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1773.319556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.319556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.376698 (E_RNA) where: Base-Base interactions energy: -1219.920 where: short stacking energy: -492.541 Base-Backbone interact. energy: 1.121 local terms energy: -557.577101 where: bonds (distance) C4'-P energy: -102.192 bonds (distance) P-C4' energy: -109.419 flat angles C4'-P-C4' energy: -122.081 flat angles P-C4'-P energy: -69.194 tors. eta vs tors. theta energy: -154.691 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1689.070462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.070462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.395337 (E_RNA) where: Base-Base interactions energy: -1166.322 where: short stacking energy: -488.656 Base-Backbone interact. energy: 2.267 local terms energy: -527.340066 where: bonds (distance) C4'-P energy: -107.626 bonds (distance) P-C4' energy: -91.732 flat angles C4'-P-C4' energy: -103.399 flat angles P-C4'-P energy: -84.779 tors. eta vs tors. theta energy: -139.804 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1608.086327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.086327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.800148 (E_RNA) where: Base-Base interactions energy: -1076.028 where: short stacking energy: -443.817 Base-Backbone interact. energy: -1.880 local terms energy: -534.891972 where: bonds (distance) C4'-P energy: -92.632 bonds (distance) P-C4' energy: -124.663 flat angles C4'-P-C4' energy: -93.817 flat angles P-C4'-P energy: -86.927 tors. eta vs tors. theta energy: -136.853 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1553.702251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.702251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.411820 (E_RNA) where: Base-Base interactions energy: -1048.479 where: short stacking energy: -455.214 Base-Backbone interact. energy: -2.361 local terms energy: -510.571428 where: bonds (distance) C4'-P energy: -94.163 bonds (distance) P-C4' energy: -101.529 flat angles C4'-P-C4' energy: -113.826 flat angles P-C4'-P energy: -67.235 tors. eta vs tors. theta energy: -133.818 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1469.860563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.860563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.478401 (E_RNA) where: Base-Base interactions energy: -997.414 where: short stacking energy: -405.706 Base-Backbone interact. energy: -3.589 local terms energy: -478.475861 where: bonds (distance) C4'-P energy: -106.896 bonds (distance) P-C4' energy: -81.460 flat angles C4'-P-C4' energy: -91.908 flat angles P-C4'-P energy: -87.371 tors. eta vs tors. theta energy: -110.841 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2231.297814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.297814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.576298 (E_RNA) where: Base-Base interactions energy: -1525.706 where: short stacking energy: -625.733 Base-Backbone interact. energy: -1.084 local terms energy: -706.785918 where: bonds (distance) C4'-P energy: -133.659 bonds (distance) P-C4' energy: -129.844 flat angles C4'-P-C4' energy: -143.580 flat angles P-C4'-P energy: -104.771 tors. eta vs tors. theta energy: -194.932 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2140.986899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.141029 (E_RNA) where: Base-Base interactions energy: -1494.968 where: short stacking energy: -601.779 Base-Backbone interact. energy: 0.658 local terms energy: -648.830935 where: bonds (distance) C4'-P energy: -104.908 bonds (distance) P-C4' energy: -116.765 flat angles C4'-P-C4' energy: -141.187 flat angles P-C4'-P energy: -102.464 tors. eta vs tors. theta energy: -183.507 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2055.218830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.218830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.978915 (E_RNA) where: Base-Base interactions energy: -1421.744 where: short stacking energy: -600.485 Base-Backbone interact. energy: -2.590 local terms energy: -640.644798 where: bonds (distance) C4'-P energy: -98.891 bonds (distance) P-C4' energy: -129.670 flat angles C4'-P-C4' energy: -141.900 flat angles P-C4'-P energy: -85.369 tors. eta vs tors. theta energy: -184.815 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2017.163252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.163252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.950128 (E_RNA) where: Base-Base interactions energy: -1404.164 where: short stacking energy: -605.037 Base-Backbone interact. energy: 0.309 local terms energy: -617.095796 where: bonds (distance) C4'-P energy: -109.567 bonds (distance) P-C4' energy: -120.506 flat angles C4'-P-C4' energy: -131.513 flat angles P-C4'-P energy: -69.869 tors. eta vs tors. theta energy: -185.641 Dist. restrs. and SS energy: 3.787 (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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1875.976105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.976105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.398617 (E_RNA) where: Base-Base interactions energy: -1291.607 where: short stacking energy: -567.505 Base-Backbone interact. energy: -1.926 local terms energy: -586.866135 where: bonds (distance) C4'-P energy: -99.570 bonds (distance) P-C4' energy: -112.349 flat angles C4'-P-C4' energy: -121.063 flat angles P-C4'-P energy: -81.369 tors. eta vs tors. theta energy: -172.514 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1769.092984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.092984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.699000 (E_RNA) where: Base-Base interactions energy: -1232.337 where: short stacking energy: -519.251 Base-Backbone interact. energy: -4.435 local terms energy: -534.926878 where: bonds (distance) C4'-P energy: -89.753 bonds (distance) P-C4' energy: -103.231 flat angles C4'-P-C4' energy: -131.062 flat angles P-C4'-P energy: -72.147 tors. eta vs tors. theta energy: -138.734 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1704.478366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.478366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.170036 (E_RNA) where: Base-Base interactions energy: -1213.932 where: short stacking energy: -502.138 Base-Backbone interact. energy: -0.478 local terms energy: -493.759760 where: bonds (distance) C4'-P energy: -94.876 bonds (distance) P-C4' energy: -88.046 flat angles C4'-P-C4' energy: -95.566 flat angles P-C4'-P energy: -81.750 tors. eta vs tors. theta energy: -133.522 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1673.682546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.682546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.195816 (E_RNA) where: Base-Base interactions energy: -1142.966 where: short stacking energy: -467.067 Base-Backbone interact. energy: -2.881 local terms energy: -532.349038 where: bonds (distance) C4'-P energy: -106.135 bonds (distance) P-C4' energy: -86.087 flat angles C4'-P-C4' energy: -123.364 flat angles P-C4'-P energy: -74.844 tors. eta vs tors. theta energy: -141.919 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1555.982900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.982900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.500875 (E_RNA) where: Base-Base interactions energy: -1061.071 where: short stacking energy: -439.485 Base-Backbone interact. energy: -2.404 local terms energy: -497.025377 where: bonds (distance) C4'-P energy: -99.299 bonds (distance) P-C4' energy: -106.145 flat angles C4'-P-C4' energy: -105.671 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -125.204 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1410.394664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.394664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.471006 (E_RNA) where: Base-Base interactions energy: -997.112 where: short stacking energy: -403.660 Base-Backbone interact. energy: 1.397 local terms energy: -420.755492 where: bonds (distance) C4'-P energy: -70.617 bonds (distance) P-C4' energy: -94.285 flat angles C4'-P-C4' energy: -101.987 flat angles P-C4'-P energy: -57.242 tors. eta vs tors. theta energy: -96.624 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2201.212122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.212122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.211268 (E_RNA) where: Base-Base interactions energy: -1515.183 where: short stacking energy: -636.338 Base-Backbone interact. energy: -3.139 local terms energy: -685.888888 where: bonds (distance) C4'-P energy: -134.722 bonds (distance) P-C4' energy: -138.323 flat angles C4'-P-C4' energy: -136.913 flat angles P-C4'-P energy: -88.175 tors. eta vs tors. theta energy: -187.755 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2155.995055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.995055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.292023 (E_RNA) where: Base-Base interactions energy: -1503.342 where: short stacking energy: -622.513 Base-Backbone interact. energy: -2.646 local terms energy: -652.304118 where: bonds (distance) C4'-P energy: -110.784 bonds (distance) P-C4' energy: -121.825 flat angles C4'-P-C4' energy: -129.145 flat angles P-C4'-P energy: -96.399 tors. eta vs tors. theta energy: -194.151 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2076.989091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.989091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.563059 (E_RNA) where: Base-Base interactions energy: -1439.071 where: short stacking energy: -594.973 Base-Backbone interact. energy: -2.814 local terms energy: -642.677190 where: bonds (distance) C4'-P energy: -117.603 bonds (distance) P-C4' energy: -110.673 flat angles C4'-P-C4' energy: -134.413 flat angles P-C4'-P energy: -91.468 tors. eta vs tors. theta energy: -188.520 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1977.705440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.705440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.638675 (E_RNA) where: Base-Base interactions energy: -1335.375 where: short stacking energy: -555.827 Base-Backbone interact. energy: -1.778 local terms energy: -644.486310 where: bonds (distance) C4'-P energy: -114.705 bonds (distance) P-C4' energy: -133.983 flat angles C4'-P-C4' energy: -122.998 flat angles P-C4'-P energy: -93.134 tors. eta vs tors. theta energy: -179.667 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1856.958078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.958078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.525607 (E_RNA) where: Base-Base interactions energy: -1280.033 where: short stacking energy: -562.941 Base-Backbone interact. energy: -3.745 local terms energy: -575.747364 where: bonds (distance) C4'-P energy: -115.489 bonds (distance) P-C4' energy: -101.687 flat angles C4'-P-C4' energy: -118.060 flat angles P-C4'-P energy: -72.424 tors. eta vs tors. theta energy: -168.087 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1760.642987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.534123 (E_RNA) where: Base-Base interactions energy: -1240.232 where: short stacking energy: -496.272 Base-Backbone interact. energy: -1.999 local terms energy: -520.303569 where: bonds (distance) C4'-P energy: -100.619 bonds (distance) P-C4' energy: -91.206 flat angles C4'-P-C4' energy: -119.356 flat angles P-C4'-P energy: -65.741 tors. eta vs tors. theta energy: -143.380 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1761.510039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.510039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.707775 (E_RNA) where: Base-Base interactions energy: -1201.878 where: short stacking energy: -494.249 Base-Backbone interact. energy: -2.993 local terms energy: -559.836518 where: bonds (distance) C4'-P energy: -91.258 bonds (distance) P-C4' energy: -93.627 flat angles C4'-P-C4' energy: -120.065 flat angles P-C4'-P energy: -93.166 tors. eta vs tors. theta energy: -161.720 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1725.921440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.921440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.259270 (E_RNA) where: Base-Base interactions energy: -1179.077 where: short stacking energy: -477.375 Base-Backbone interact. energy: -3.271 local terms energy: -547.911473 where: bonds (distance) C4'-P energy: -95.289 bonds (distance) P-C4' energy: -100.865 flat angles C4'-P-C4' energy: -119.277 flat angles P-C4'-P energy: -80.292 tors. eta vs tors. theta energy: -152.188 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1512.635532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.635532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.791879 (E_RNA) where: Base-Base interactions energy: -1066.576 where: short stacking energy: -436.724 Base-Backbone interact. energy: -0.678 local terms energy: -450.537766 where: bonds (distance) C4'-P energy: -82.723 bonds (distance) P-C4' energy: -99.683 flat angles C4'-P-C4' energy: -112.099 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -108.614 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1463.552189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.552189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.366501 (E_RNA) where: Base-Base interactions energy: -981.611 where: short stacking energy: -399.235 Base-Backbone interact. energy: -0.902 local terms energy: -488.853391 where: bonds (distance) C4'-P energy: -99.370 bonds (distance) P-C4' energy: -87.246 flat angles C4'-P-C4' energy: -114.112 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -128.854 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2208.273920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.273920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.509107 (E_RNA) where: Base-Base interactions energy: -1535.646 where: short stacking energy: -632.178 Base-Backbone interact. energy: -2.073 local terms energy: -673.790262 where: bonds (distance) C4'-P energy: -115.368 bonds (distance) P-C4' energy: -125.958 flat angles C4'-P-C4' energy: -137.356 flat angles P-C4'-P energy: -109.178 tors. eta vs tors. theta energy: -185.930 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2159.393415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.393415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.606271 (E_RNA) where: Base-Base interactions energy: -1507.090 where: short stacking energy: -607.825 Base-Backbone interact. energy: -1.736 local terms energy: -652.780585 where: bonds (distance) C4'-P energy: -114.911 bonds (distance) P-C4' energy: -116.499 flat angles C4'-P-C4' energy: -132.677 flat angles P-C4'-P energy: -96.684 tors. eta vs tors. theta energy: -192.009 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2065.079431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.079431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.117442 (E_RNA) where: Base-Base interactions energy: -1419.311 where: short stacking energy: -595.194 Base-Backbone interact. energy: -1.637 local terms energy: -653.168780 where: bonds (distance) C4'-P energy: -113.037 bonds (distance) P-C4' energy: -125.221 flat angles C4'-P-C4' energy: -131.419 flat angles P-C4'-P energy: -90.628 tors. eta vs tors. theta energy: -192.863 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1974.240386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.240386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.343666 (E_RNA) where: Base-Base interactions energy: -1352.894 where: short stacking energy: -568.976 Base-Backbone interact. energy: 1.592 local terms energy: -625.042357 where: bonds (distance) C4'-P energy: -118.794 bonds (distance) P-C4' energy: -127.113 flat angles C4'-P-C4' energy: -119.262 flat angles P-C4'-P energy: -91.469 tors. eta vs tors. theta energy: -168.404 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1857.213314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.213314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.546172 (E_RNA) where: Base-Base interactions energy: -1251.151 where: short stacking energy: -541.624 Base-Backbone interact. energy: 1.382 local terms energy: -610.777316 where: bonds (distance) C4'-P energy: -106.680 bonds (distance) P-C4' energy: -116.660 flat angles C4'-P-C4' energy: -136.255 flat angles P-C4'-P energy: -94.860 tors. eta vs tors. theta energy: -156.323 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1795.548304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.548304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.454964 (E_RNA) where: Base-Base interactions energy: -1252.910 where: short stacking energy: -502.432 Base-Backbone interact. energy: -2.638 local terms energy: -544.906780 where: bonds (distance) C4'-P energy: -93.834 bonds (distance) P-C4' energy: -99.566 flat angles C4'-P-C4' energy: -117.472 flat angles P-C4'-P energy: -89.641 tors. eta vs tors. theta energy: -144.394 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1766.335144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.335144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.224321 (E_RNA) where: Base-Base interactions energy: -1184.363 where: short stacking energy: -504.750 Base-Backbone interact. energy: -0.053 local terms energy: -589.808305 where: bonds (distance) C4'-P energy: -98.960 bonds (distance) P-C4' energy: -124.827 flat angles C4'-P-C4' energy: -131.528 flat angles P-C4'-P energy: -74.908 tors. eta vs tors. theta energy: -159.585 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: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1616.303385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.303385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.876269 (E_RNA) where: Base-Base interactions energy: -1126.844 where: short stacking energy: -473.456 Base-Backbone interact. energy: 0.837 local terms energy: -495.869316 where: bonds (distance) C4'-P energy: -95.934 bonds (distance) P-C4' energy: -97.374 flat angles C4'-P-C4' energy: -101.296 flat angles P-C4'-P energy: -57.405 tors. eta vs tors. theta energy: -143.860 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1537.869098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.869098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.180264 (E_RNA) where: Base-Base interactions energy: -1097.561 where: short stacking energy: -452.276 Base-Backbone interact. energy: -0.636 local terms energy: -442.982621 where: bonds (distance) C4'-P energy: -67.068 bonds (distance) P-C4' energy: -92.801 flat angles C4'-P-C4' energy: -104.768 flat angles P-C4'-P energy: -55.343 tors. eta vs tors. theta energy: -123.002 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1466.839596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.839596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.488512 (E_RNA) where: Base-Base interactions energy: -1016.714 where: short stacking energy: -415.311 Base-Backbone interact. energy: 1.677 local terms energy: -461.451920 where: bonds (distance) C4'-P energy: -90.557 bonds (distance) P-C4' energy: -89.936 flat angles C4'-P-C4' energy: -107.685 flat angles P-C4'-P energy: -55.339 tors. eta vs tors. theta energy: -117.935 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2204.254979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.254979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.071412 (E_RNA) where: Base-Base interactions energy: -1526.388 where: short stacking energy: -632.857 Base-Backbone interact. energy: -1.600 local terms energy: -679.083651 where: bonds (distance) C4'-P energy: -112.596 bonds (distance) P-C4' energy: -121.220 flat angles C4'-P-C4' energy: -145.471 flat angles P-C4'-P energy: -104.515 tors. eta vs tors. theta energy: -195.282 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2159.944896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.944896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.878971 (E_RNA) where: Base-Base interactions energy: -1509.820 where: short stacking energy: -620.213 Base-Backbone interact. energy: -1.826 local terms energy: -650.233360 where: bonds (distance) C4'-P energy: -110.207 bonds (distance) P-C4' energy: -115.259 flat angles C4'-P-C4' energy: -130.298 flat angles P-C4'-P energy: -95.855 tors. eta vs tors. theta energy: -198.615 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2064.150762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.150762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.702989 (E_RNA) where: Base-Base interactions energy: -1439.445 where: short stacking energy: -606.483 Base-Backbone interact. energy: -3.159 local terms energy: -629.098337 where: bonds (distance) C4'-P energy: -107.517 bonds (distance) P-C4' energy: -119.230 flat angles C4'-P-C4' energy: -137.328 flat angles P-C4'-P energy: -78.132 tors. eta vs tors. theta energy: -186.891 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1996.769424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.769424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.887512 (E_RNA) where: Base-Base interactions energy: -1381.847 where: short stacking energy: -568.268 Base-Backbone interact. energy: -2.281 local terms energy: -615.759544 where: bonds (distance) C4'-P energy: -113.229 bonds (distance) P-C4' energy: -116.681 flat angles C4'-P-C4' energy: -130.701 flat angles P-C4'-P energy: -77.131 tors. eta vs tors. theta energy: -178.017 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1898.880148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.880148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.823963 (E_RNA) where: Base-Base interactions energy: -1292.741 where: short stacking energy: -544.780 Base-Backbone interact. energy: -0.902 local terms energy: -607.180659 where: bonds (distance) C4'-P energy: -118.635 bonds (distance) P-C4' energy: -117.805 flat angles C4'-P-C4' energy: -130.929 flat angles P-C4'-P energy: -72.880 tors. eta vs tors. theta energy: -166.932 Dist. restrs. and SS energy: 1.944 (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: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1823.028662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.028662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.304457 (E_RNA) where: Base-Base interactions energy: -1270.539 where: short stacking energy: -515.096 Base-Backbone interact. energy: 0.208 local terms energy: -554.972884 where: bonds (distance) C4'-P energy: -99.171 bonds (distance) P-C4' energy: -107.909 flat angles C4'-P-C4' energy: -123.661 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -156.492 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1756.383397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.383397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.359209 (E_RNA) where: Base-Base interactions energy: -1184.161 where: short stacking energy: -507.025 Base-Backbone interact. energy: -1.243 local terms energy: -575.954602 where: bonds (distance) C4'-P energy: -105.815 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -124.929 flat angles P-C4'-P energy: -75.541 tors. eta vs tors. theta energy: -148.283 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1645.796826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.796826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.869817 (E_RNA) where: Base-Base interactions energy: -1127.419 where: short stacking energy: -469.266 Base-Backbone interact. energy: -0.359 local terms energy: -520.091726 where: bonds (distance) C4'-P energy: -95.156 bonds (distance) P-C4' energy: -98.437 flat angles C4'-P-C4' energy: -119.590 flat angles P-C4'-P energy: -79.319 tors. eta vs tors. theta energy: -127.591 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1582.268888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.268888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.590625 (E_RNA) where: Base-Base interactions energy: -1077.114 where: short stacking energy: -434.452 Base-Backbone interact. energy: -2.116 local terms energy: -506.360559 where: bonds (distance) C4'-P energy: -98.856 bonds (distance) P-C4' energy: -95.044 flat angles C4'-P-C4' energy: -109.681 flat angles P-C4'-P energy: -77.076 tors. eta vs tors. theta energy: -125.703 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1475.320471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.320471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.416178 (E_RNA) where: Base-Base interactions energy: -1009.609 where: short stacking energy: -404.102 Base-Backbone interact. energy: 1.000 local terms energy: -470.806388 where: bonds (distance) C4'-P energy: -101.259 bonds (distance) P-C4' energy: -96.050 flat angles C4'-P-C4' energy: -93.507 flat angles P-C4'-P energy: -70.114 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2223.250350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.250350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.372140 (E_RNA) where: Base-Base interactions energy: -1532.013 where: short stacking energy: -616.904 Base-Backbone interact. energy: -3.594 local terms energy: -690.765625 where: bonds (distance) C4'-P energy: -122.607 bonds (distance) P-C4' energy: -120.704 flat angles C4'-P-C4' energy: -149.684 flat angles P-C4'-P energy: -98.176 tors. eta vs tors. theta energy: -199.595 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2153.828080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.828080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.638092 (E_RNA) where: Base-Base interactions energy: -1475.009 where: short stacking energy: -609.589 Base-Backbone interact. energy: -1.759 local terms energy: -679.870028 where: bonds (distance) C4'-P energy: -124.696 bonds (distance) P-C4' energy: -122.722 flat angles C4'-P-C4' energy: -131.898 flat angles P-C4'-P energy: -98.896 tors. eta vs tors. theta energy: -201.658 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2067.958180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.958180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.349969 (E_RNA) where: Base-Base interactions energy: -1426.133 where: short stacking energy: -581.935 Base-Backbone interact. energy: -0.802 local terms energy: -649.415009 where: bonds (distance) C4'-P energy: -116.785 bonds (distance) P-C4' energy: -123.054 flat angles C4'-P-C4' energy: -128.773 flat angles P-C4'-P energy: -98.242 tors. eta vs tors. theta energy: -182.562 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1934.016084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.016084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.823361 (E_RNA) where: Base-Base interactions energy: -1325.865 where: short stacking energy: -568.443 Base-Backbone interact. energy: 0.749 local terms energy: -611.707450 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -128.360 flat angles C4'-P-C4' energy: -115.330 flat angles P-C4'-P energy: -81.300 tors. eta vs tors. theta energy: -179.966 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1850.406473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.906265 (E_RNA) where: Base-Base interactions energy: -1267.918 where: short stacking energy: -530.729 Base-Backbone interact. energy: -0.351 local terms energy: -584.637457 where: bonds (distance) C4'-P energy: -115.105 bonds (distance) P-C4' energy: -110.799 flat angles C4'-P-C4' energy: -122.970 flat angles P-C4'-P energy: -74.117 tors. eta vs tors. theta energy: -161.647 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1782.542556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.542556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.067435 (E_RNA) where: Base-Base interactions energy: -1218.547 where: short stacking energy: -506.600 Base-Backbone interact. energy: -2.756 local terms energy: -564.764173 where: bonds (distance) C4'-P energy: -106.463 bonds (distance) P-C4' energy: -117.263 flat angles C4'-P-C4' energy: -114.681 flat angles P-C4'-P energy: -73.121 tors. eta vs tors. theta energy: -153.235 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1738.274742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.274742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.229759 (E_RNA) where: Base-Base interactions energy: -1173.281 where: short stacking energy: -482.209 Base-Backbone interact. energy: -3.474 local terms energy: -564.474316 where: bonds (distance) C4'-P energy: -103.324 bonds (distance) P-C4' energy: -111.602 flat angles C4'-P-C4' energy: -122.504 flat angles P-C4'-P energy: -81.879 tors. eta vs tors. theta energy: -145.166 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1727.525569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.525569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.075529 (E_RNA) where: Base-Base interactions energy: -1185.825 where: short stacking energy: -495.241 Base-Backbone interact. energy: -1.477 local terms energy: -543.773699 where: bonds (distance) C4'-P energy: -85.836 bonds (distance) P-C4' energy: -117.934 flat angles C4'-P-C4' energy: -119.592 flat angles P-C4'-P energy: -66.063 tors. eta vs tors. theta energy: -154.349 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1610.801906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.801906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.439712 (E_RNA) where: Base-Base interactions energy: -1122.475 where: short stacking energy: -452.273 Base-Backbone interact. energy: 3.127 local terms energy: -497.091387 where: bonds (distance) C4'-P energy: -95.544 bonds (distance) P-C4' energy: -105.107 flat angles C4'-P-C4' energy: -96.668 flat angles P-C4'-P energy: -69.759 tors. eta vs tors. theta energy: -130.013 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1517.000246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.000246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.115881 (E_RNA) where: Base-Base interactions energy: -1038.710 where: short stacking energy: -445.734 Base-Backbone interact. energy: -3.429 local terms energy: -482.977444 where: bonds (distance) C4'-P energy: -92.229 bonds (distance) P-C4' energy: -95.264 flat angles C4'-P-C4' energy: -104.110 flat angles P-C4'-P energy: -70.033 tors. eta vs tors. theta energy: -121.342 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2198.078977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.078977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.474427 (E_RNA) where: Base-Base interactions energy: -1538.779 where: short stacking energy: -615.578 Base-Backbone interact. energy: 2.875 local terms energy: -664.570551 where: bonds (distance) C4'-P energy: -113.342 bonds (distance) P-C4' energy: -118.006 flat angles C4'-P-C4' energy: -142.137 flat angles P-C4'-P energy: -96.999 tors. eta vs tors. theta energy: -194.086 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2170.965190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.965190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.060543 (E_RNA) where: Base-Base interactions energy: -1502.746 where: short stacking energy: -606.262 Base-Backbone interact. energy: -2.602 local terms energy: -668.712435 where: bonds (distance) C4'-P energy: -128.247 bonds (distance) P-C4' energy: -107.505 flat angles C4'-P-C4' energy: -138.717 flat angles P-C4'-P energy: -91.059 tors. eta vs tors. theta energy: -203.185 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2070.252544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.252544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.905297 (E_RNA) where: Base-Base interactions energy: -1432.598 where: short stacking energy: -583.358 Base-Backbone interact. energy: -0.460 local terms energy: -644.847905 where: bonds (distance) C4'-P energy: -106.321 bonds (distance) P-C4' energy: -128.527 flat angles C4'-P-C4' energy: -117.137 flat angles P-C4'-P energy: -98.022 tors. eta vs tors. theta energy: -194.841 Dist. restrs. and SS energy: 7.653 (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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2003.943583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.943583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.773533 (E_RNA) where: Base-Base interactions energy: -1364.448 where: short stacking energy: -576.519 Base-Backbone interact. energy: 0.126 local terms energy: -643.452171 where: bonds (distance) C4'-P energy: -112.008 bonds (distance) P-C4' energy: -126.347 flat angles C4'-P-C4' energy: -137.778 flat angles P-C4'-P energy: -93.295 tors. eta vs tors. theta energy: -174.024 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1869.195608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.195608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.251971 (E_RNA) where: Base-Base interactions energy: -1275.254 where: short stacking energy: -527.493 Base-Backbone interact. energy: -2.016 local terms energy: -594.982580 where: bonds (distance) C4'-P energy: -95.904 bonds (distance) P-C4' energy: -123.914 flat angles C4'-P-C4' energy: -131.957 flat angles P-C4'-P energy: -85.188 tors. eta vs tors. theta energy: -158.020 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1860.955219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.955219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.097757 (E_RNA) where: Base-Base interactions energy: -1287.176 where: short stacking energy: -517.215 Base-Backbone interact. energy: -1.397 local terms energy: -576.524475 where: bonds (distance) C4'-P energy: -116.279 bonds (distance) P-C4' energy: -112.026 flat angles C4'-P-C4' energy: -121.108 flat angles P-C4'-P energy: -70.837 tors. eta vs tors. theta energy: -156.274 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1749.054161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.054161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.373484 (E_RNA) where: Base-Base interactions energy: -1194.929 where: short stacking energy: -506.016 Base-Backbone interact. energy: 1.650 local terms energy: -560.094450 where: bonds (distance) C4'-P energy: -93.829 bonds (distance) P-C4' energy: -115.214 flat angles C4'-P-C4' energy: -122.973 flat angles P-C4'-P energy: -78.193 tors. eta vs tors. theta energy: -149.885 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1695.798742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.798742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.039758 (E_RNA) where: Base-Base interactions energy: -1140.245 where: short stacking energy: -472.892 Base-Backbone interact. energy: 1.919 local terms energy: -561.713426 where: bonds (distance) C4'-P energy: -103.470 bonds (distance) P-C4' energy: -117.929 flat angles C4'-P-C4' energy: -132.168 flat angles P-C4'-P energy: -62.911 tors. eta vs tors. theta energy: -145.236 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1595.417848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.417848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.205683 (E_RNA) where: Base-Base interactions energy: -1091.791 where: short stacking energy: -432.497 Base-Backbone interact. energy: -2.493 local terms energy: -507.921825 where: bonds (distance) C4'-P energy: -98.588 bonds (distance) P-C4' energy: -101.794 flat angles C4'-P-C4' energy: -108.219 flat angles P-C4'-P energy: -73.424 tors. eta vs tors. theta energy: -125.897 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1508.237625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.237625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.267773 (E_RNA) where: Base-Base interactions energy: -1009.349 where: short stacking energy: -418.066 Base-Backbone interact. energy: -2.398 local terms energy: -506.520969 where: bonds (distance) C4'-P energy: -84.544 bonds (distance) P-C4' energy: -109.389 flat angles C4'-P-C4' energy: -104.098 flat angles P-C4'-P energy: -85.356 tors. eta vs tors. theta energy: -123.134 Dist. restrs. and SS energy: 10.030 (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: 112 Temperature: 0.900000 Total energy: -2218.023530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.023530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.908663 (E_RNA) where: Base-Base interactions energy: -1540.026 where: short stacking energy: -633.584 Base-Backbone interact. energy: -4.253 local terms energy: -678.629415 where: bonds (distance) C4'-P energy: -130.001 bonds (distance) P-C4' energy: -107.724 flat angles C4'-P-C4' energy: -141.422 flat angles P-C4'-P energy: -96.790 tors. eta vs tors. theta energy: -202.692 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2179.382129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.382129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.826714 (E_RNA) where: Base-Base interactions energy: -1510.812 where: short stacking energy: -628.374 Base-Backbone interact. energy: -2.682 local terms energy: -668.332945 where: bonds (distance) C4'-P energy: -116.894 bonds (distance) P-C4' energy: -121.297 flat angles C4'-P-C4' energy: -133.394 flat angles P-C4'-P energy: -104.981 tors. eta vs tors. theta energy: -191.766 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2076.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.222646 (E_RNA) where: Base-Base interactions energy: -1409.565 where: short stacking energy: -581.572 Base-Backbone interact. energy: -3.450 local terms energy: -672.207998 where: bonds (distance) C4'-P energy: -121.864 bonds (distance) P-C4' energy: -122.291 flat angles C4'-P-C4' energy: -138.741 flat angles P-C4'-P energy: -93.974 tors. eta vs tors. theta energy: -195.338 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1940.608733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.608733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.191446 (E_RNA) where: Base-Base interactions energy: -1351.412 where: short stacking energy: -556.446 Base-Backbone interact. energy: -0.509 local terms energy: -592.269994 where: bonds (distance) C4'-P energy: -97.063 bonds (distance) P-C4' energy: -111.313 flat angles C4'-P-C4' energy: -126.287 flat angles P-C4'-P energy: -85.409 tors. eta vs tors. theta energy: -172.198 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1903.834976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.834976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.636857 (E_RNA) where: Base-Base interactions energy: -1299.424 where: short stacking energy: -538.466 Base-Backbone interact. energy: -0.604 local terms energy: -608.608540 where: bonds (distance) C4'-P energy: -119.083 bonds (distance) P-C4' energy: -110.297 flat angles C4'-P-C4' energy: -121.640 flat angles P-C4'-P energy: -89.654 tors. eta vs tors. theta energy: -167.935 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1836.321151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.321151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.161689 (E_RNA) where: Base-Base interactions energy: -1270.915 where: short stacking energy: -524.116 Base-Backbone interact. energy: -0.436 local terms energy: -569.811284 where: bonds (distance) C4'-P energy: -87.601 bonds (distance) P-C4' energy: -117.384 flat angles C4'-P-C4' energy: -124.158 flat angles P-C4'-P energy: -79.605 tors. eta vs tors. theta energy: -161.064 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1751.811257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.811257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.151319 (E_RNA) where: Base-Base interactions energy: -1193.959 where: short stacking energy: -473.843 Base-Backbone interact. energy: -2.742 local terms energy: -558.451109 where: bonds (distance) C4'-P energy: -99.647 bonds (distance) P-C4' energy: -120.982 flat angles C4'-P-C4' energy: -116.668 flat angles P-C4'-P energy: -74.891 tors. eta vs tors. theta energy: -146.263 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1716.249001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.249001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.444252 (E_RNA) where: Base-Base interactions energy: -1204.251 where: short stacking energy: -497.421 Base-Backbone interact. energy: -2.365 local terms energy: -516.828510 where: bonds (distance) C4'-P energy: -89.319 bonds (distance) P-C4' energy: -87.642 flat angles C4'-P-C4' energy: -118.471 flat angles P-C4'-P energy: -73.275 tors. eta vs tors. theta energy: -148.123 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1633.684176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.684176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.180501 (E_RNA) where: Base-Base interactions energy: -1128.038 where: short stacking energy: -468.056 Base-Backbone interact. energy: 4.025 local terms energy: -512.167513 where: bonds (distance) C4'-P energy: -103.421 bonds (distance) P-C4' energy: -98.381 flat angles C4'-P-C4' energy: -100.360 flat angles P-C4'-P energy: -62.431 tors. eta vs tors. theta energy: -147.575 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1545.890360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.890360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.961410 (E_RNA) where: Base-Base interactions energy: -1067.578 where: short stacking energy: -453.503 Base-Backbone interact. energy: 0.710 local terms energy: -483.094265 where: bonds (distance) C4'-P energy: -76.929 bonds (distance) P-C4' energy: -82.446 flat angles C4'-P-C4' energy: -124.862 flat angles P-C4'-P energy: -58.637 tors. eta vs tors. theta energy: -140.220 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2205.581502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.581502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.089421 (E_RNA) where: Base-Base interactions energy: -1521.392 where: short stacking energy: -620.446 Base-Backbone interact. energy: -2.489 local terms energy: -684.208079 where: bonds (distance) C4'-P energy: -126.160 bonds (distance) P-C4' energy: -128.805 flat angles C4'-P-C4' energy: -143.705 flat angles P-C4'-P energy: -100.521 tors. eta vs tors. theta energy: -185.017 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2154.535222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.535222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.708489 (E_RNA) where: Base-Base interactions energy: -1493.139 where: short stacking energy: -634.609 Base-Backbone interact. energy: -1.178 local terms energy: -662.391797 where: bonds (distance) C4'-P energy: -107.959 bonds (distance) P-C4' energy: -122.867 flat angles C4'-P-C4' energy: -138.188 flat angles P-C4'-P energy: -94.550 tors. eta vs tors. theta energy: -198.827 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2086.750289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.750289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.760431 (E_RNA) where: Base-Base interactions energy: -1430.598 where: short stacking energy: -604.687 Base-Backbone interact. energy: -0.390 local terms energy: -663.772541 where: bonds (distance) C4'-P energy: -128.185 bonds (distance) P-C4' energy: -124.903 flat angles C4'-P-C4' energy: -138.427 flat angles P-C4'-P energy: -86.735 tors. eta vs tors. theta energy: -185.522 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1969.997939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.997939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.634297 (E_RNA) where: Base-Base interactions energy: -1357.536 where: short stacking energy: -563.350 Base-Backbone interact. energy: 0.787 local terms energy: -616.885563 where: bonds (distance) C4'-P energy: -100.614 bonds (distance) P-C4' energy: -124.803 flat angles C4'-P-C4' energy: -128.207 flat angles P-C4'-P energy: -91.953 tors. eta vs tors. theta energy: -171.308 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1904.556978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.556978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.537545 (E_RNA) where: Base-Base interactions energy: -1303.074 where: short stacking energy: -528.874 Base-Backbone interact. energy: -2.495 local terms energy: -603.968726 where: bonds (distance) C4'-P energy: -97.734 bonds (distance) P-C4' energy: -108.818 flat angles C4'-P-C4' energy: -130.780 flat angles P-C4'-P energy: -88.785 tors. eta vs tors. theta energy: -177.852 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1826.470947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.470947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.505211 (E_RNA) where: Base-Base interactions energy: -1250.305 where: short stacking energy: -524.976 Base-Backbone interact. energy: -1.350 local terms energy: -576.849824 where: bonds (distance) C4'-P energy: -113.722 bonds (distance) P-C4' energy: -96.853 flat angles C4'-P-C4' energy: -118.495 flat angles P-C4'-P energy: -77.964 tors. eta vs tors. theta energy: -169.815 Dist. restrs. and SS energy: 2.034 (S_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: 113 Temperature: 1.200000 Total energy: -1758.529516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.529516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.595995 (E_RNA) where: Base-Base interactions energy: -1160.290 where: short stacking energy: -497.087 Base-Backbone interact. energy: -2.275 local terms energy: -599.031105 where: bonds (distance) C4'-P energy: -97.885 bonds (distance) P-C4' energy: -119.521 flat angles C4'-P-C4' energy: -121.759 flat angles P-C4'-P energy: -98.281 tors. eta vs tors. theta energy: -161.585 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1702.747582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.747582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.202744 (E_RNA) where: Base-Base interactions energy: -1145.464 where: short stacking energy: -480.095 Base-Backbone interact. energy: 0.317 local terms energy: -562.055604 where: bonds (distance) C4'-P energy: -98.533 bonds (distance) P-C4' energy: -114.967 flat angles C4'-P-C4' energy: -122.927 flat angles P-C4'-P energy: -74.664 tors. eta vs tors. theta energy: -150.964 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1626.011544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.011544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.353761 (E_RNA) where: Base-Base interactions energy: -1117.322 where: short stacking energy: -481.172 Base-Backbone interact. energy: 0.019 local terms energy: -513.050524 where: bonds (distance) C4'-P energy: -106.387 bonds (distance) P-C4' energy: -89.041 flat angles C4'-P-C4' energy: -117.020 flat angles P-C4'-P energy: -78.240 tors. eta vs tors. theta energy: -122.362 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1428.375866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.375866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.982596 (E_RNA) where: Base-Base interactions energy: -983.211 where: short stacking energy: -396.500 Base-Backbone interact. energy: -2.124 local terms energy: -450.647551 where: bonds (distance) C4'-P energy: -99.159 bonds (distance) P-C4' energy: -84.606 flat angles C4'-P-C4' energy: -111.958 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -114.685 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2194.440459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.440459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.513382 (E_RNA) where: Base-Base interactions energy: -1524.138 where: short stacking energy: -630.774 Base-Backbone interact. energy: -2.254 local terms energy: -671.121230 where: bonds (distance) C4'-P energy: -110.603 bonds (distance) P-C4' energy: -130.727 flat angles C4'-P-C4' energy: -139.790 flat angles P-C4'-P energy: -93.080 tors. eta vs tors. theta energy: -196.920 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2171.299325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.299325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.871729 (E_RNA) where: Base-Base interactions energy: -1482.663 where: short stacking energy: -617.942 Base-Backbone interact. energy: -1.540 local terms energy: -689.669215 where: bonds (distance) C4'-P energy: -127.978 bonds (distance) P-C4' energy: -124.214 flat angles C4'-P-C4' energy: -139.303 flat angles P-C4'-P energy: -101.147 tors. eta vs tors. theta energy: -197.028 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2019.808633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.808633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.809648 (E_RNA) where: Base-Base interactions energy: -1380.927 where: short stacking energy: -567.824 Base-Backbone interact. energy: -1.968 local terms energy: -638.915071 where: bonds (distance) C4'-P energy: -114.163 bonds (distance) P-C4' energy: -111.640 flat angles C4'-P-C4' energy: -140.174 flat angles P-C4'-P energy: -99.645 tors. eta vs tors. theta energy: -173.293 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2053.439940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.439940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.529468 (E_RNA) where: Base-Base interactions energy: -1423.321 where: short stacking energy: -593.381 Base-Backbone interact. energy: -2.187 local terms energy: -635.020668 where: bonds (distance) C4'-P energy: -98.901 bonds (distance) P-C4' energy: -113.983 flat angles C4'-P-C4' energy: -137.330 flat angles P-C4'-P energy: -94.348 tors. eta vs tors. theta energy: -190.459 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1889.069754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.069754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.764347 (E_RNA) where: Base-Base interactions energy: -1298.949 where: short stacking energy: -539.656 Base-Backbone interact. energy: -2.049 local terms energy: -591.765994 where: bonds (distance) C4'-P energy: -108.291 bonds (distance) P-C4' energy: -93.926 flat angles C4'-P-C4' energy: -125.758 flat angles P-C4'-P energy: -94.938 tors. eta vs tors. theta energy: -168.852 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1820.542178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.542178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.525482 (E_RNA) where: Base-Base interactions energy: -1262.787 where: short stacking energy: -514.179 Base-Backbone interact. energy: -1.380 local terms energy: -560.358176 where: bonds (distance) C4'-P energy: -112.154 bonds (distance) P-C4' energy: -110.085 flat angles C4'-P-C4' energy: -114.795 flat angles P-C4'-P energy: -69.618 tors. eta vs tors. theta energy: -153.706 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1687.815816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.815816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.622631 (E_RNA) where: Base-Base interactions energy: -1153.836 where: short stacking energy: -483.036 Base-Backbone interact. energy: -1.190 local terms energy: -540.596777 where: bonds (distance) C4'-P energy: -89.064 bonds (distance) P-C4' energy: -104.740 flat angles C4'-P-C4' energy: -105.396 flat angles P-C4'-P energy: -85.334 tors. eta vs tors. theta energy: -156.064 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1668.769581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.769581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.279560 (E_RNA) where: Base-Base interactions energy: -1129.434 where: short stacking energy: -472.073 Base-Backbone interact. energy: -3.606 local terms energy: -543.239651 where: bonds (distance) C4'-P energy: -87.205 bonds (distance) P-C4' energy: -113.695 flat angles C4'-P-C4' energy: -116.456 flat angles P-C4'-P energy: -79.228 tors. eta vs tors. theta energy: -146.656 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1620.718933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.718933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.494387 (E_RNA) where: Base-Base interactions energy: -1101.162 where: short stacking energy: -457.150 Base-Backbone interact. energy: -0.909 local terms energy: -521.423204 where: bonds (distance) C4'-P energy: -99.824 bonds (distance) P-C4' energy: -103.071 flat angles C4'-P-C4' energy: -104.084 flat angles P-C4'-P energy: -75.432 tors. eta vs tors. theta energy: -139.011 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1448.947415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.947415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.909279 (E_RNA) where: Base-Base interactions energy: -1008.449 where: short stacking energy: -402.814 Base-Backbone interact. energy: 4.456 local terms energy: -452.916962 where: bonds (distance) C4'-P energy: -93.948 bonds (distance) P-C4' energy: -83.814 flat angles C4'-P-C4' energy: -107.211 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -108.039 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2201.097271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.097271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.685786 (E_RNA) where: Base-Base interactions energy: -1537.794 where: short stacking energy: -616.660 Base-Backbone interact. energy: -4.325 local terms energy: -661.567453 where: bonds (distance) C4'-P energy: -114.509 bonds (distance) P-C4' energy: -125.277 flat angles C4'-P-C4' energy: -138.365 flat angles P-C4'-P energy: -89.578 tors. eta vs tors. theta energy: -193.839 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2167.922090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.922090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.285889 (E_RNA) where: Base-Base interactions energy: -1501.898 where: short stacking energy: -619.786 Base-Backbone interact. energy: -3.472 local terms energy: -664.915118 where: bonds (distance) C4'-P energy: -111.481 bonds (distance) P-C4' energy: -119.992 flat angles C4'-P-C4' energy: -134.892 flat angles P-C4'-P energy: -89.504 tors. eta vs tors. theta energy: -209.046 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2036.021548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.021548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.621862 (E_RNA) where: Base-Base interactions energy: -1404.646 where: short stacking energy: -582.227 Base-Backbone interact. energy: -0.748 local terms energy: -633.227185 where: bonds (distance) C4'-P energy: -126.168 bonds (distance) P-C4' energy: -124.540 flat angles C4'-P-C4' energy: -122.780 flat angles P-C4'-P energy: -86.165 tors. eta vs tors. theta energy: -173.574 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2006.648530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.648530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.685255 (E_RNA) where: Base-Base interactions energy: -1386.437 where: short stacking energy: -573.875 Base-Backbone interact. energy: -2.249 local terms energy: -625.999112 where: bonds (distance) C4'-P energy: -124.245 bonds (distance) P-C4' energy: -114.561 flat angles C4'-P-C4' energy: -123.259 flat angles P-C4'-P energy: -89.609 tors. eta vs tors. theta energy: -174.324 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1916.273430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.273430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.861901 (E_RNA) where: Base-Base interactions energy: -1304.305 where: short stacking energy: -565.362 Base-Backbone interact. energy: -2.394 local terms energy: -613.162919 where: bonds (distance) C4'-P energy: -122.926 bonds (distance) P-C4' energy: -99.932 flat angles C4'-P-C4' energy: -135.534 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -168.797 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1768.578291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.578291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.635659 (E_RNA) where: Base-Base interactions energy: -1209.938 where: short stacking energy: -495.688 Base-Backbone interact. energy: 0.991 local terms energy: -564.688455 where: bonds (distance) C4'-P energy: -106.549 bonds (distance) P-C4' energy: -102.316 flat angles C4'-P-C4' energy: -122.546 flat angles P-C4'-P energy: -80.929 tors. eta vs tors. theta energy: -152.349 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1726.375609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.375609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.505961 (E_RNA) where: Base-Base interactions energy: -1208.573 where: short stacking energy: -491.054 Base-Backbone interact. energy: 4.135 local terms energy: -525.067599 where: bonds (distance) C4'-P energy: -87.985 bonds (distance) P-C4' energy: -92.784 flat angles C4'-P-C4' energy: -116.409 flat angles P-C4'-P energy: -84.229 tors. eta vs tors. theta energy: -143.659 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1641.940279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.940279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.217932 (E_RNA) where: Base-Base interactions energy: -1124.314 where: short stacking energy: -486.253 Base-Backbone interact. energy: -1.359 local terms energy: -521.545340 where: bonds (distance) C4'-P energy: -106.454 bonds (distance) P-C4' energy: -77.343 flat angles C4'-P-C4' energy: -122.600 flat angles P-C4'-P energy: -72.472 tors. eta vs tors. theta energy: -142.677 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1553.411257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.411257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.928058 (E_RNA) where: Base-Base interactions energy: -1061.991 where: short stacking energy: -426.728 Base-Backbone interact. energy: 0.081 local terms energy: -495.017625 where: bonds (distance) C4'-P energy: -79.599 bonds (distance) P-C4' energy: -112.734 flat angles C4'-P-C4' energy: -112.366 flat angles P-C4'-P energy: -58.620 tors. eta vs tors. theta energy: -131.699 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1520.292738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.292738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.288390 (E_RNA) where: Base-Base interactions energy: -1051.644 where: short stacking energy: -428.157 Base-Backbone interact. energy: 3.530 local terms energy: -475.174173 where: bonds (distance) C4'-P energy: -95.390 bonds (distance) P-C4' energy: -90.157 flat angles C4'-P-C4' energy: -113.128 flat angles P-C4'-P energy: -63.936 tors. eta vs tors. theta energy: -112.563 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2192.181849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.181849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.545629 (E_RNA) where: Base-Base interactions energy: -1507.974 where: short stacking energy: -611.005 Base-Backbone interact. energy: -2.638 local terms energy: -684.934088 where: bonds (distance) C4'-P energy: -125.356 bonds (distance) P-C4' energy: -133.921 flat angles C4'-P-C4' energy: -140.104 flat angles P-C4'-P energy: -99.824 tors. eta vs tors. theta energy: -185.729 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2177.743774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.743774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.242379 (E_RNA) where: Base-Base interactions energy: -1497.162 where: short stacking energy: -606.260 Base-Backbone interact. energy: -3.898 local terms energy: -679.182632 where: bonds (distance) C4'-P energy: -115.620 bonds (distance) P-C4' energy: -120.354 flat angles C4'-P-C4' energy: -152.511 flat angles P-C4'-P energy: -94.519 tors. eta vs tors. theta energy: -196.178 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2063.693297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.693297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.228610 (E_RNA) where: Base-Base interactions energy: -1441.897 where: short stacking energy: -603.375 Base-Backbone interact. energy: 0.404 local terms energy: -625.735263 where: bonds (distance) C4'-P energy: -104.109 bonds (distance) P-C4' energy: -104.382 flat angles C4'-P-C4' energy: -143.988 flat angles P-C4'-P energy: -84.839 tors. eta vs tors. theta energy: -188.417 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2015.965448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.965448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.004365 (E_RNA) where: Base-Base interactions energy: -1391.948 where: short stacking energy: -581.579 Base-Backbone interact. energy: -2.697 local terms energy: -631.359814 where: bonds (distance) C4'-P energy: -118.864 bonds (distance) P-C4' energy: -118.946 flat angles C4'-P-C4' energy: -132.461 flat angles P-C4'-P energy: -87.946 tors. eta vs tors. theta energy: -173.143 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1891.061319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.061319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.575307 (E_RNA) where: Base-Base interactions energy: -1299.865 where: short stacking energy: -517.287 Base-Backbone interact. energy: -1.981 local terms energy: -591.728945 where: bonds (distance) C4'-P energy: -118.016 bonds (distance) P-C4' energy: -101.401 flat angles C4'-P-C4' energy: -124.906 flat angles P-C4'-P energy: -75.897 tors. eta vs tors. theta energy: -171.508 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1751.154539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.154539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.611355 (E_RNA) where: Base-Base interactions energy: -1191.203 where: short stacking energy: -511.847 Base-Backbone interact. energy: -2.452 local terms energy: -560.956582 where: bonds (distance) C4'-P energy: -107.704 bonds (distance) P-C4' energy: -101.211 flat angles C4'-P-C4' energy: -118.645 flat angles P-C4'-P energy: -74.874 tors. eta vs tors. theta energy: -158.522 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1763.761398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.761398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.165400 (E_RNA) where: Base-Base interactions energy: -1211.091 where: short stacking energy: -498.368 Base-Backbone interact. energy: -2.279 local terms energy: -553.795838 where: bonds (distance) C4'-P energy: -101.951 bonds (distance) P-C4' energy: -97.655 flat angles C4'-P-C4' energy: -124.017 flat angles P-C4'-P energy: -72.243 tors. eta vs tors. theta energy: -157.929 Dist. restrs. and SS energy: 3.404 (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: 116 Temperature: 1.250000 Total energy: -1681.834535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.834535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.096072 (E_RNA) where: Base-Base interactions energy: -1145.482 where: short stacking energy: -474.614 Base-Backbone interact. energy: -3.794 local terms energy: -535.819179 where: bonds (distance) C4'-P energy: -92.814 bonds (distance) P-C4' energy: -99.676 flat angles C4'-P-C4' energy: -118.351 flat angles P-C4'-P energy: -80.292 tors. eta vs tors. theta energy: -144.686 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1545.351984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.351984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.306856 (E_RNA) where: Base-Base interactions energy: -1038.511 where: short stacking energy: -436.485 Base-Backbone interact. energy: -2.164 local terms energy: -508.630979 where: bonds (distance) C4'-P energy: -102.130 bonds (distance) P-C4' energy: -123.817 flat angles C4'-P-C4' energy: -107.016 flat angles P-C4'-P energy: -60.123 tors. eta vs tors. theta energy: -115.545 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1474.872086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.872086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.800575 (E_RNA) where: Base-Base interactions energy: -1004.391 where: short stacking energy: -400.344 Base-Backbone interact. energy: -1.133 local terms energy: -474.276636 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -94.078 flat angles C4'-P-C4' energy: -108.269 flat angles P-C4'-P energy: -64.930 tors. eta vs tors. theta energy: -110.402 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2210.648267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.648267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.965795 (E_RNA) where: Base-Base interactions energy: -1553.438 where: short stacking energy: -632.889 Base-Backbone interact. energy: -0.067 local terms energy: -660.460380 where: bonds (distance) C4'-P energy: -134.493 bonds (distance) P-C4' energy: -108.230 flat angles C4'-P-C4' energy: -136.840 flat angles P-C4'-P energy: -96.302 tors. eta vs tors. theta energy: -184.595 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2104.314164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.314164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.813165 (E_RNA) where: Base-Base interactions energy: -1445.625 where: short stacking energy: -597.005 Base-Backbone interact. energy: -0.896 local terms energy: -661.292213 where: bonds (distance) C4'-P energy: -115.750 bonds (distance) P-C4' energy: -112.768 flat angles C4'-P-C4' energy: -149.407 flat angles P-C4'-P energy: -98.575 tors. eta vs tors. theta energy: -184.792 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2098.595768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.595768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.606462 (E_RNA) where: Base-Base interactions energy: -1457.813 where: short stacking energy: -586.606 Base-Backbone interact. energy: 0.827 local terms energy: -644.620329 where: bonds (distance) C4'-P energy: -123.023 bonds (distance) P-C4' energy: -113.910 flat angles C4'-P-C4' energy: -132.017 flat angles P-C4'-P energy: -91.276 tors. eta vs tors. theta energy: -184.394 Dist. restrs. and SS energy: 3.011 (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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2027.609769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.609769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.070515 (E_RNA) where: Base-Base interactions energy: -1395.636 where: short stacking energy: -575.155 Base-Backbone interact. energy: -1.123 local terms energy: -639.311550 where: bonds (distance) C4'-P energy: -110.823 bonds (distance) P-C4' energy: -116.753 flat angles C4'-P-C4' energy: -142.022 flat angles P-C4'-P energy: -85.148 tors. eta vs tors. theta energy: -184.566 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1894.918471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.918471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.786520 (E_RNA) where: Base-Base interactions energy: -1314.643 where: short stacking energy: -549.976 Base-Backbone interact. energy: 1.563 local terms energy: -583.706316 where: bonds (distance) C4'-P energy: -101.143 bonds (distance) P-C4' energy: -100.484 flat angles C4'-P-C4' energy: -129.424 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -174.877 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1808.589291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.589291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.506528 (E_RNA) where: Base-Base interactions energy: -1216.075 where: short stacking energy: -522.270 Base-Backbone interact. energy: -4.148 local terms energy: -593.283068 where: bonds (distance) C4'-P energy: -102.060 bonds (distance) P-C4' energy: -113.018 flat angles C4'-P-C4' energy: -126.195 flat angles P-C4'-P energy: -84.983 tors. eta vs tors. theta energy: -167.027 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1741.774624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.774624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.314421 (E_RNA) where: Base-Base interactions energy: -1179.118 where: short stacking energy: -496.994 Base-Backbone interact. energy: 3.211 local terms energy: -571.407668 where: bonds (distance) C4'-P energy: -112.466 bonds (distance) P-C4' energy: -117.711 flat angles C4'-P-C4' energy: -108.697 flat angles P-C4'-P energy: -72.093 tors. eta vs tors. theta energy: -160.441 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1626.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.642663 (E_RNA) where: Base-Base interactions energy: -1119.357 where: short stacking energy: -474.798 Base-Backbone interact. energy: -0.831 local terms energy: -511.454283 where: bonds (distance) C4'-P energy: -106.707 bonds (distance) P-C4' energy: -94.267 flat angles C4'-P-C4' energy: -116.495 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -131.731 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1525.102521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.102521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.204360 (E_RNA) where: Base-Base interactions energy: -1068.072 where: short stacking energy: -419.722 Base-Backbone interact. energy: 1.720 local terms energy: -462.851926 where: bonds (distance) C4'-P energy: -84.078 bonds (distance) P-C4' energy: -105.141 flat angles C4'-P-C4' energy: -94.350 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -124.933 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1527.232726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.232726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.405981 (E_RNA) where: Base-Base interactions energy: -1042.208 where: short stacking energy: -448.935 Base-Backbone interact. energy: 0.725 local terms energy: -488.922981 where: bonds (distance) C4'-P energy: -80.606 bonds (distance) P-C4' energy: -107.270 flat angles C4'-P-C4' energy: -98.626 flat angles P-C4'-P energy: -70.702 tors. eta vs tors. theta energy: -131.719 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2206.035888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.035888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.740116 (E_RNA) where: Base-Base interactions energy: -1508.391 where: short stacking energy: -613.522 Base-Backbone interact. energy: -1.223 local terms energy: -699.126219 where: bonds (distance) C4'-P energy: -125.068 bonds (distance) P-C4' energy: -138.433 flat angles C4'-P-C4' energy: -146.872 flat angles P-C4'-P energy: -99.849 tors. eta vs tors. theta energy: -188.904 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2114.887400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.887400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.979956 (E_RNA) where: Base-Base interactions energy: -1455.380 where: short stacking energy: -579.866 Base-Backbone interact. energy: -3.282 local terms energy: -659.318574 where: bonds (distance) C4'-P energy: -116.861 bonds (distance) P-C4' energy: -116.705 flat angles C4'-P-C4' energy: -146.290 flat angles P-C4'-P energy: -96.191 tors. eta vs tors. theta energy: -183.272 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2149.101779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.101779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.838791 (E_RNA) where: Base-Base interactions energy: -1485.037 where: short stacking energy: -599.199 Base-Backbone interact. energy: -0.830 local terms energy: -665.972333 where: bonds (distance) C4'-P energy: -105.164 bonds (distance) P-C4' energy: -121.097 flat angles C4'-P-C4' energy: -140.514 flat angles P-C4'-P energy: -97.199 tors. eta vs tors. theta energy: -201.998 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1976.144154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.144154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.794195 (E_RNA) where: Base-Base interactions energy: -1407.387 where: short stacking energy: -583.781 Base-Backbone interact. energy: -2.792 local terms energy: -575.615884 where: bonds (distance) C4'-P energy: -96.162 bonds (distance) P-C4' energy: -98.516 flat angles C4'-P-C4' energy: -131.223 flat angles P-C4'-P energy: -79.870 tors. eta vs tors. theta energy: -169.844 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1903.810094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.810094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.706535 (E_RNA) where: Base-Base interactions energy: -1329.363 where: short stacking energy: -553.719 Base-Backbone interact. energy: -1.082 local terms energy: -577.261908 where: bonds (distance) C4'-P energy: -99.614 bonds (distance) P-C4' energy: -98.784 flat angles C4'-P-C4' energy: -133.830 flat angles P-C4'-P energy: -89.365 tors. eta vs tors. theta energy: -155.670 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1790.087776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.087776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.861903 (E_RNA) where: Base-Base interactions energy: -1208.233 where: short stacking energy: -502.233 Base-Backbone interact. energy: -2.083 local terms energy: -586.545903 where: bonds (distance) C4'-P energy: -94.944 bonds (distance) P-C4' energy: -116.066 flat angles C4'-P-C4' energy: -126.247 flat angles P-C4'-P energy: -89.875 tors. eta vs tors. theta energy: -159.413 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1755.965061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.965061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.688185 (E_RNA) where: Base-Base interactions energy: -1193.922 where: short stacking energy: -501.924 Base-Backbone interact. energy: -2.447 local terms energy: -566.319293 where: bonds (distance) C4'-P energy: -94.983 bonds (distance) P-C4' energy: -93.776 flat angles C4'-P-C4' energy: -130.192 flat angles P-C4'-P energy: -88.745 tors. eta vs tors. theta energy: -158.625 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1620.277947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.277947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.448904 (E_RNA) where: Base-Base interactions energy: -1119.018 where: short stacking energy: -466.815 Base-Backbone interact. energy: -2.215 local terms energy: -504.215208 where: bonds (distance) C4'-P energy: -89.105 bonds (distance) P-C4' energy: -96.348 flat angles C4'-P-C4' energy: -106.664 flat angles P-C4'-P energy: -71.491 tors. eta vs tors. theta energy: -140.608 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1621.144652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.144652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.757363 (E_RNA) where: Base-Base interactions energy: -1097.971 where: short stacking energy: -449.407 Base-Backbone interact. energy: 0.629 local terms energy: -529.415856 where: bonds (distance) C4'-P energy: -113.097 bonds (distance) P-C4' energy: -112.448 flat angles C4'-P-C4' energy: -102.579 flat angles P-C4'-P energy: -62.692 tors. eta vs tors. theta energy: -138.601 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1456.119577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.119577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.082705 (E_RNA) where: Base-Base interactions energy: -984.725 where: short stacking energy: -398.203 Base-Backbone interact. energy: -1.037 local terms energy: -473.320322 where: bonds (distance) C4'-P energy: -96.340 bonds (distance) P-C4' energy: -104.040 flat angles C4'-P-C4' energy: -108.924 flat angles P-C4'-P energy: -61.015 tors. eta vs tors. theta energy: -103.001 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2187.097959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.097959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.712881 (E_RNA) where: Base-Base interactions energy: -1511.184 where: short stacking energy: -614.878 Base-Backbone interact. energy: -3.242 local terms energy: -678.286893 where: bonds (distance) C4'-P energy: -118.385 bonds (distance) P-C4' energy: -128.083 flat angles C4'-P-C4' energy: -147.464 flat angles P-C4'-P energy: -91.189 tors. eta vs tors. theta energy: -193.166 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2094.602297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.602297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.331298 (E_RNA) where: Base-Base interactions energy: -1444.290 where: short stacking energy: -610.341 Base-Backbone interact. energy: 1.652 local terms energy: -654.692751 where: bonds (distance) C4'-P energy: -122.391 bonds (distance) P-C4' energy: -123.628 flat angles C4'-P-C4' energy: -127.986 flat angles P-C4'-P energy: -102.132 tors. eta vs tors. theta energy: -178.554 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2149.583367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.583367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.205862 (E_RNA) where: Base-Base interactions energy: -1480.076 where: short stacking energy: -638.067 Base-Backbone interact. energy: -1.501 local terms energy: -670.628195 where: bonds (distance) C4'-P energy: -119.740 bonds (distance) P-C4' energy: -121.202 flat angles C4'-P-C4' energy: -137.151 flat angles P-C4'-P energy: -93.092 tors. eta vs tors. theta energy: -199.442 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1950.915444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.915444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.093250 (E_RNA) where: Base-Base interactions energy: -1337.582 where: short stacking energy: -580.737 Base-Backbone interact. energy: 0.650 local terms energy: -624.161108 where: bonds (distance) C4'-P energy: -111.224 bonds (distance) P-C4' energy: -118.222 flat angles C4'-P-C4' energy: -132.422 flat angles P-C4'-P energy: -83.561 tors. eta vs tors. theta energy: -178.732 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1909.104054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.104054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.808249 (E_RNA) where: Base-Base interactions energy: -1292.693 where: short stacking energy: -546.807 Base-Backbone interact. energy: -2.477 local terms energy: -619.638115 where: bonds (distance) C4'-P energy: -113.371 bonds (distance) P-C4' energy: -121.884 flat angles C4'-P-C4' energy: -128.628 flat angles P-C4'-P energy: -82.125 tors. eta vs tors. theta energy: -173.630 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1805.206028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.206028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.777797 (E_RNA) where: Base-Base interactions energy: -1230.001 where: short stacking energy: -537.880 Base-Backbone interact. energy: 0.008 local terms energy: -579.785700 where: bonds (distance) C4'-P energy: -92.750 bonds (distance) P-C4' energy: -105.003 flat angles C4'-P-C4' energy: -127.643 flat angles P-C4'-P energy: -91.969 tors. eta vs tors. theta energy: -162.420 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1742.713288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.713288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.053724 (E_RNA) where: Base-Base interactions energy: -1200.106 where: short stacking energy: -506.485 Base-Backbone interact. energy: 0.055 local terms energy: -546.002988 where: bonds (distance) C4'-P energy: -100.745 bonds (distance) P-C4' energy: -108.745 flat angles C4'-P-C4' energy: -111.005 flat angles P-C4'-P energy: -82.663 tors. eta vs tors. theta energy: -142.845 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1623.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.777081 (E_RNA) where: Base-Base interactions energy: -1093.511 where: short stacking energy: -446.693 Base-Backbone interact. energy: -1.460 local terms energy: -531.806450 where: bonds (distance) C4'-P energy: -109.700 bonds (distance) P-C4' energy: -102.298 flat angles C4'-P-C4' energy: -111.718 flat angles P-C4'-P energy: -74.852 tors. eta vs tors. theta energy: -133.239 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1547.321046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.321046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.368039 (E_RNA) where: Base-Base interactions energy: -1051.940 where: short stacking energy: -436.836 Base-Backbone interact. energy: -2.509 local terms energy: -495.918783 where: bonds (distance) C4'-P energy: -86.786 bonds (distance) P-C4' energy: -119.431 flat angles C4'-P-C4' energy: -91.312 flat angles P-C4'-P energy: -79.620 tors. eta vs tors. theta energy: -118.770 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1516.976664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.976664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.842304 (E_RNA) where: Base-Base interactions energy: -1019.067 where: short stacking energy: -417.824 Base-Backbone interact. energy: -0.269 local terms energy: -501.506620 where: bonds (distance) C4'-P energy: -112.237 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -114.857 flat angles P-C4'-P energy: -77.714 tors. eta vs tors. theta energy: -123.443 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2187.717721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.717721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.610151 (E_RNA) where: Base-Base interactions energy: -1509.159 where: short stacking energy: -617.320 Base-Backbone interact. energy: -3.693 local terms energy: -677.758374 where: bonds (distance) C4'-P energy: -120.463 bonds (distance) P-C4' energy: -121.558 flat angles C4'-P-C4' energy: -146.337 flat angles P-C4'-P energy: -94.678 tors. eta vs tors. theta energy: -194.723 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2089.594377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.594377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.844158 (E_RNA) where: Base-Base interactions energy: -1449.234 where: short stacking energy: -586.858 Base-Backbone interact. energy: -1.020 local terms energy: -641.589734 where: bonds (distance) C4'-P energy: -115.217 bonds (distance) P-C4' energy: -125.604 flat angles C4'-P-C4' energy: -130.285 flat angles P-C4'-P energy: -86.515 tors. eta vs tors. theta energy: -183.969 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2135.192646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.192646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.031256 (E_RNA) where: Base-Base interactions energy: -1485.420 where: short stacking energy: -614.069 Base-Backbone interact. energy: -2.263 local terms energy: -651.348339 where: bonds (distance) C4'-P energy: -116.199 bonds (distance) P-C4' energy: -126.048 flat angles C4'-P-C4' energy: -128.979 flat angles P-C4'-P energy: -79.113 tors. eta vs tors. theta energy: -201.010 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1956.862291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.862291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.173027 (E_RNA) where: Base-Base interactions energy: -1372.084 where: short stacking energy: -556.914 Base-Backbone interact. energy: -2.914 local terms energy: -591.175065 where: bonds (distance) C4'-P energy: -96.133 bonds (distance) P-C4' energy: -111.891 flat angles C4'-P-C4' energy: -132.790 flat angles P-C4'-P energy: -77.003 tors. eta vs tors. theta energy: -173.358 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1895.594751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.594751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.330708 (E_RNA) where: Base-Base interactions energy: -1297.892 where: short stacking energy: -546.724 Base-Backbone interact. energy: -1.899 local terms energy: -599.540598 where: bonds (distance) C4'-P energy: -108.055 bonds (distance) P-C4' energy: -116.965 flat angles C4'-P-C4' energy: -128.689 flat angles P-C4'-P energy: -79.133 tors. eta vs tors. theta energy: -166.699 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1818.545578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.545578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.413484 (E_RNA) where: Base-Base interactions energy: -1226.940 where: short stacking energy: -527.623 Base-Backbone interact. energy: -2.153 local terms energy: -595.320473 where: bonds (distance) C4'-P energy: -101.496 bonds (distance) P-C4' energy: -115.273 flat angles C4'-P-C4' energy: -119.530 flat angles P-C4'-P energy: -90.092 tors. eta vs tors. theta energy: -168.930 Dist. restrs. and SS energy: 5.868 (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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1738.537217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.537217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.620100 (E_RNA) where: Base-Base interactions energy: -1209.143 where: short stacking energy: -496.644 Base-Backbone interact. energy: 2.870 local terms energy: -536.346861 where: bonds (distance) C4'-P energy: -104.393 bonds (distance) P-C4' energy: -87.667 flat angles C4'-P-C4' energy: -111.677 flat angles P-C4'-P energy: -79.931 tors. eta vs tors. theta energy: -152.678 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1685.036256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.036256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.026112 (E_RNA) where: Base-Base interactions energy: -1144.612 where: short stacking energy: -486.607 Base-Backbone interact. energy: -2.918 local terms energy: -541.496499 where: bonds (distance) C4'-P energy: -95.431 bonds (distance) P-C4' energy: -98.257 flat angles C4'-P-C4' energy: -122.405 flat angles P-C4'-P energy: -78.708 tors. eta vs tors. theta energy: -146.695 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1559.983281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.983281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.403158 (E_RNA) where: Base-Base interactions energy: -1068.755 where: short stacking energy: -460.008 Base-Backbone interact. energy: -0.184 local terms energy: -497.464127 where: bonds (distance) C4'-P energy: -96.466 bonds (distance) P-C4' energy: -101.380 flat angles C4'-P-C4' energy: -102.454 flat angles P-C4'-P energy: -62.560 tors. eta vs tors. theta energy: -134.603 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1464.398627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.398627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.423193 (E_RNA) where: Base-Base interactions energy: -995.365 where: short stacking energy: -405.418 Base-Backbone interact. energy: -2.693 local terms energy: -476.365232 where: bonds (distance) C4'-P energy: -108.314 bonds (distance) P-C4' energy: -112.253 flat angles C4'-P-C4' energy: -106.150 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -108.868 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2177.757911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.757911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.568261 (E_RNA) where: Base-Base interactions energy: -1500.724 where: short stacking energy: -616.104 Base-Backbone interact. energy: -2.535 local terms energy: -679.309652 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -117.031 flat angles C4'-P-C4' energy: -147.449 flat angles P-C4'-P energy: -93.245 tors. eta vs tors. theta energy: -194.220 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2231.444468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.444468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.412213 (E_RNA) where: Base-Base interactions energy: -1539.412 where: short stacking energy: -629.565 Base-Backbone interact. energy: -1.779 local terms energy: -693.221217 where: bonds (distance) C4'-P energy: -125.707 bonds (distance) P-C4' energy: -136.109 flat angles C4'-P-C4' energy: -141.662 flat angles P-C4'-P energy: -88.365 tors. eta vs tors. theta energy: -201.378 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2012.557834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.557834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.393542 (E_RNA) where: Base-Base interactions energy: -1345.950 where: short stacking energy: -588.551 Base-Backbone interact. energy: -3.803 local terms energy: -665.640708 where: bonds (distance) C4'-P energy: -132.081 bonds (distance) P-C4' energy: -125.528 flat angles C4'-P-C4' energy: -140.131 flat angles P-C4'-P energy: -84.242 tors. eta vs tors. theta energy: -183.658 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1953.694862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.694862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.272212 (E_RNA) where: Base-Base interactions energy: -1364.321 where: short stacking energy: -560.670 Base-Backbone interact. energy: -2.597 local terms energy: -595.354161 where: bonds (distance) C4'-P energy: -114.228 bonds (distance) P-C4' energy: -105.018 flat angles C4'-P-C4' energy: -125.781 flat angles P-C4'-P energy: -77.906 tors. eta vs tors. theta energy: -172.421 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1902.801309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.801309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.681821 (E_RNA) where: Base-Base interactions energy: -1299.984 where: short stacking energy: -539.604 Base-Backbone interact. energy: -1.790 local terms energy: -603.908130 where: bonds (distance) C4'-P energy: -96.833 bonds (distance) P-C4' energy: -119.642 flat angles C4'-P-C4' energy: -134.790 flat angles P-C4'-P energy: -68.857 tors. eta vs tors. theta energy: -183.786 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1833.771205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.771205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.407603 (E_RNA) where: Base-Base interactions energy: -1266.429 where: short stacking energy: -515.587 Base-Backbone interact. energy: -2.677 local terms energy: -569.301984 where: bonds (distance) C4'-P energy: -105.275 bonds (distance) P-C4' energy: -104.603 flat angles C4'-P-C4' energy: -125.270 flat angles P-C4'-P energy: -79.348 tors. eta vs tors. theta energy: -154.806 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1745.535653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.535653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.214907 (E_RNA) where: Base-Base interactions energy: -1211.145 where: short stacking energy: -505.305 Base-Backbone interact. energy: -4.107 local terms energy: -533.962684 where: bonds (distance) C4'-P energy: -85.970 bonds (distance) P-C4' energy: -116.705 flat angles C4'-P-C4' energy: -121.563 flat angles P-C4'-P energy: -62.565 tors. eta vs tors. theta energy: -147.161 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1672.793497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.793497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.810601 (E_RNA) where: Base-Base interactions energy: -1168.187 where: short stacking energy: -483.888 Base-Backbone interact. energy: 0.122 local terms energy: -506.745125 where: bonds (distance) C4'-P energy: -94.018 bonds (distance) P-C4' energy: -91.513 flat angles C4'-P-C4' energy: -110.074 flat angles P-C4'-P energy: -77.888 tors. eta vs tors. theta energy: -133.252 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1596.862493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.862493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.588847 (E_RNA) where: Base-Base interactions energy: -1097.753 where: short stacking energy: -440.743 Base-Backbone interact. energy: -0.986 local terms energy: -507.849886 where: bonds (distance) C4'-P energy: -106.011 bonds (distance) P-C4' energy: -106.950 flat angles C4'-P-C4' energy: -107.878 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -121.877 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1484.722987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.722987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.272331 (E_RNA) where: Base-Base interactions energy: -1003.363 where: short stacking energy: -391.280 Base-Backbone interact. energy: 5.659 local terms energy: -492.568216 where: bonds (distance) C4'-P energy: -95.105 bonds (distance) P-C4' energy: -92.276 flat angles C4'-P-C4' energy: -114.371 flat angles P-C4'-P energy: -80.505 tors. eta vs tors. theta energy: -110.312 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2184.982701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.982701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.324022 (E_RNA) where: Base-Base interactions energy: -1517.911 where: short stacking energy: -614.400 Base-Backbone interact. energy: -3.868 local terms energy: -669.545250 where: bonds (distance) C4'-P energy: -113.413 bonds (distance) P-C4' energy: -119.947 flat angles C4'-P-C4' energy: -145.212 flat angles P-C4'-P energy: -102.254 tors. eta vs tors. theta energy: -188.718 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2209.367012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.367012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.812735 (E_RNA) where: Base-Base interactions energy: -1550.453 where: short stacking energy: -625.174 Base-Backbone interact. energy: -1.044 local terms energy: -659.316062 where: bonds (distance) C4'-P energy: -106.748 bonds (distance) P-C4' energy: -125.618 flat angles C4'-P-C4' energy: -135.999 flat angles P-C4'-P energy: -94.494 tors. eta vs tors. theta energy: -196.457 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2003.271861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.271861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.019507 (E_RNA) where: Base-Base interactions energy: -1335.522 where: short stacking energy: -566.049 Base-Backbone interact. energy: -3.277 local terms energy: -667.220372 where: bonds (distance) C4'-P energy: -110.527 bonds (distance) P-C4' energy: -130.258 flat angles C4'-P-C4' energy: -139.194 flat angles P-C4'-P energy: -98.898 tors. eta vs tors. theta energy: -188.344 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1988.195517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.195517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.522646 (E_RNA) where: Base-Base interactions energy: -1364.951 where: short stacking energy: -556.441 Base-Backbone interact. energy: -0.985 local terms energy: -631.586615 where: bonds (distance) C4'-P energy: -121.150 bonds (distance) P-C4' energy: -115.080 flat angles C4'-P-C4' energy: -128.171 flat angles P-C4'-P energy: -85.179 tors. eta vs tors. theta energy: -182.006 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1895.573403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.573403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.854269 (E_RNA) where: Base-Base interactions energy: -1289.679 where: short stacking energy: -548.379 Base-Backbone interact. energy: -2.527 local terms energy: -606.648076 where: bonds (distance) C4'-P energy: -108.469 bonds (distance) P-C4' energy: -115.769 flat angles C4'-P-C4' energy: -131.637 flat angles P-C4'-P energy: -72.541 tors. eta vs tors. theta energy: -178.232 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1823.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.464673 (E_RNA) where: Base-Base interactions energy: -1242.374 where: short stacking energy: -541.440 Base-Backbone interact. energy: 0.577 local terms energy: -586.668168 where: bonds (distance) C4'-P energy: -96.905 bonds (distance) P-C4' energy: -109.076 flat angles C4'-P-C4' energy: -123.030 flat angles P-C4'-P energy: -91.903 tors. eta vs tors. theta energy: -165.754 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1714.623233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.623233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.260775 (E_RNA) where: Base-Base interactions energy: -1157.667 where: short stacking energy: -482.653 Base-Backbone interact. energy: 0.135 local terms energy: -559.728897 where: bonds (distance) C4'-P energy: -100.101 bonds (distance) P-C4' energy: -105.652 flat angles C4'-P-C4' energy: -124.118 flat angles P-C4'-P energy: -81.624 tors. eta vs tors. theta energy: -148.234 Dist. restrs. and SS energy: 2.638 (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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1650.865781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.865781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.239590 (E_RNA) where: Base-Base interactions energy: -1147.987 where: short stacking energy: -464.152 Base-Backbone interact. energy: -0.852 local terms energy: -506.399969 where: bonds (distance) C4'-P energy: -98.487 bonds (distance) P-C4' energy: -116.354 flat angles C4'-P-C4' energy: -101.334 flat angles P-C4'-P energy: -63.938 tors. eta vs tors. theta energy: -126.287 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1614.843308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.843308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.439531 (E_RNA) where: Base-Base interactions energy: -1121.936 where: short stacking energy: -466.506 Base-Backbone interact. energy: -1.406 local terms energy: -496.096756 where: bonds (distance) C4'-P energy: -89.292 bonds (distance) P-C4' energy: -85.881 flat angles C4'-P-C4' energy: -116.061 flat angles P-C4'-P energy: -66.036 tors. eta vs tors. theta energy: -138.828 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1510.522799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.522799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.018828 (E_RNA) where: Base-Base interactions energy: -1057.308 where: short stacking energy: -417.408 Base-Backbone interact. energy: -0.972 local terms energy: -461.739476 where: bonds (distance) C4'-P energy: -94.326 bonds (distance) P-C4' energy: -78.162 flat angles C4'-P-C4' energy: -108.515 flat angles P-C4'-P energy: -53.286 tors. eta vs tors. theta energy: -127.451 Dist. restrs. and SS energy: 9.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2202.721153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.721153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.630779 (E_RNA) where: Base-Base interactions energy: -1526.593 where: short stacking energy: -613.698 Base-Backbone interact. energy: -2.068 local terms energy: -680.969914 where: bonds (distance) C4'-P energy: -124.777 bonds (distance) P-C4' energy: -127.148 flat angles C4'-P-C4' energy: -141.377 flat angles P-C4'-P energy: -91.258 tors. eta vs tors. theta energy: -196.410 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2208.814914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.814914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.672711 (E_RNA) where: Base-Base interactions energy: -1560.604 where: short stacking energy: -640.050 Base-Backbone interact. energy: 1.462 local terms energy: -651.530398 where: bonds (distance) C4'-P energy: -110.546 bonds (distance) P-C4' energy: -119.324 flat angles C4'-P-C4' energy: -134.200 flat angles P-C4'-P energy: -89.471 tors. eta vs tors. theta energy: -197.989 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2014.221931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.221931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.369635 (E_RNA) where: Base-Base interactions energy: -1377.605 where: short stacking energy: -582.382 Base-Backbone interact. energy: -1.747 local terms energy: -637.017676 where: bonds (distance) C4'-P energy: -104.139 bonds (distance) P-C4' energy: -126.822 flat angles C4'-P-C4' energy: -136.283 flat angles P-C4'-P energy: -92.540 tors. eta vs tors. theta energy: -177.234 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1975.921911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.921911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.033789 (E_RNA) where: Base-Base interactions energy: -1360.883 where: short stacking energy: -578.346 Base-Backbone interact. energy: -4.362 local terms energy: -617.789094 where: bonds (distance) C4'-P energy: -113.712 bonds (distance) P-C4' energy: -130.403 flat angles C4'-P-C4' energy: -116.798 flat angles P-C4'-P energy: -70.766 tors. eta vs tors. theta energy: -186.109 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1932.393884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.393884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.065590 (E_RNA) where: Base-Base interactions energy: -1328.114 where: short stacking energy: -568.903 Base-Backbone interact. energy: 0.362 local terms energy: -610.312862 where: bonds (distance) C4'-P energy: -112.667 bonds (distance) P-C4' energy: -109.018 flat angles C4'-P-C4' energy: -137.990 flat angles P-C4'-P energy: -82.068 tors. eta vs tors. theta energy: -168.570 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1785.867870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.867870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.144718 (E_RNA) where: Base-Base interactions energy: -1202.435 where: short stacking energy: -505.850 Base-Backbone interact. energy: -3.310 local terms energy: -586.399811 where: bonds (distance) C4'-P energy: -115.574 bonds (distance) P-C4' energy: -128.920 flat angles C4'-P-C4' energy: -110.701 flat angles P-C4'-P energy: -66.725 tors. eta vs tors. theta energy: -164.480 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1694.311496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.311496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.812933 (E_RNA) where: Base-Base interactions energy: -1161.553 where: short stacking energy: -479.842 Base-Backbone interact. energy: -2.383 local terms energy: -534.877033 where: bonds (distance) C4'-P energy: -99.583 bonds (distance) P-C4' energy: -98.577 flat angles C4'-P-C4' energy: -121.054 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -150.039 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1670.543650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.543650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.137385 (E_RNA) where: Base-Base interactions energy: -1121.790 where: short stacking energy: -465.917 Base-Backbone interact. energy: -3.493 local terms energy: -549.854314 where: bonds (distance) C4'-P energy: -100.172 bonds (distance) P-C4' energy: -104.325 flat angles C4'-P-C4' energy: -116.041 flat angles P-C4'-P energy: -79.396 tors. eta vs tors. theta energy: -149.921 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1560.205707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.205707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.238719 (E_RNA) where: Base-Base interactions energy: -1098.927 where: short stacking energy: -465.188 Base-Backbone interact. energy: -2.338 local terms energy: -465.973729 where: bonds (distance) C4'-P energy: -85.973 bonds (distance) P-C4' energy: -100.590 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -69.645 tors. eta vs tors. theta energy: -137.171 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1506.796944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.796944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.807318 (E_RNA) where: Base-Base interactions energy: -1056.224 where: short stacking energy: -440.608 Base-Backbone interact. energy: 1.556 local terms energy: -458.138860 where: bonds (distance) C4'-P energy: -79.525 bonds (distance) P-C4' energy: -93.484 flat angles C4'-P-C4' energy: -105.928 flat angles P-C4'-P energy: -44.744 tors. eta vs tors. theta energy: -134.457 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2254.054863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.054863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.095324 (E_RNA) where: Base-Base interactions energy: -1560.796 where: short stacking energy: -648.715 Base-Backbone interact. energy: -1.468 local terms energy: -694.831562 where: bonds (distance) C4'-P energy: -131.137 bonds (distance) P-C4' energy: -126.920 flat angles C4'-P-C4' energy: -140.821 flat angles P-C4'-P energy: -97.752 tors. eta vs tors. theta energy: -198.202 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2125.428489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.428489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.039677 (E_RNA) where: Base-Base interactions energy: -1498.554 where: short stacking energy: -602.749 Base-Backbone interact. energy: 1.157 local terms energy: -631.642428 where: bonds (distance) C4'-P energy: -110.558 bonds (distance) P-C4' energy: -111.004 flat angles C4'-P-C4' energy: -139.977 flat angles P-C4'-P energy: -88.855 tors. eta vs tors. theta energy: -181.248 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2009.247650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.247650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.472292 (E_RNA) where: Base-Base interactions energy: -1383.189 where: short stacking energy: -571.044 Base-Backbone interact. energy: -1.452 local terms energy: -636.831942 where: bonds (distance) C4'-P energy: -115.920 bonds (distance) P-C4' energy: -122.663 flat angles C4'-P-C4' energy: -129.155 flat angles P-C4'-P energy: -96.267 tors. eta vs tors. theta energy: -172.827 Dist. restrs. and SS energy: 12.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1971.769189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.769189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.054147 (E_RNA) where: Base-Base interactions energy: -1356.400 where: short stacking energy: -546.780 Base-Backbone interact. energy: -1.439 local terms energy: -616.215476 where: bonds (distance) C4'-P energy: -105.890 bonds (distance) P-C4' energy: -123.419 flat angles C4'-P-C4' energy: -144.156 flat angles P-C4'-P energy: -76.809 tors. eta vs tors. theta energy: -165.942 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1887.605915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.605915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.727438 (E_RNA) where: Base-Base interactions energy: -1300.617 where: short stacking energy: -549.598 Base-Backbone interact. energy: -1.008 local terms energy: -590.103320 where: bonds (distance) C4'-P energy: -108.687 bonds (distance) P-C4' energy: -91.425 flat angles C4'-P-C4' energy: -131.833 flat angles P-C4'-P energy: -89.390 tors. eta vs tors. theta energy: -168.768 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1798.751616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.751616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.958137 (E_RNA) where: Base-Base interactions energy: -1224.190 where: short stacking energy: -517.274 Base-Backbone interact. energy: -1.322 local terms energy: -575.446177 where: bonds (distance) C4'-P energy: -110.019 bonds (distance) P-C4' energy: -109.894 flat angles C4'-P-C4' energy: -124.840 flat angles P-C4'-P energy: -72.678 tors. eta vs tors. theta energy: -158.016 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1710.601541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.601541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.653164 (E_RNA) where: Base-Base interactions energy: -1184.771 where: short stacking energy: -479.018 Base-Backbone interact. energy: -0.439 local terms energy: -528.443852 where: bonds (distance) C4'-P energy: -101.802 bonds (distance) P-C4' energy: -105.859 flat angles C4'-P-C4' energy: -118.877 flat angles P-C4'-P energy: -68.461 tors. eta vs tors. theta energy: -133.445 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1672.022476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.022476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.468129 (E_RNA) where: Base-Base interactions energy: -1122.700 where: short stacking energy: -466.007 Base-Backbone interact. energy: -2.111 local terms energy: -550.657876 where: bonds (distance) C4'-P energy: -93.236 bonds (distance) P-C4' energy: -108.603 flat angles C4'-P-C4' energy: -128.725 flat angles P-C4'-P energy: -67.113 tors. eta vs tors. theta energy: -152.980 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1555.397992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.397992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.861950 (E_RNA) where: Base-Base interactions energy: -1103.786 where: short stacking energy: -439.597 Base-Backbone interact. energy: -0.808 local terms energy: -456.267866 where: bonds (distance) C4'-P energy: -74.780 bonds (distance) P-C4' energy: -86.553 flat angles C4'-P-C4' energy: -97.876 flat angles P-C4'-P energy: -62.828 tors. eta vs tors. theta energy: -134.232 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1519.310839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.310839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.570974 (E_RNA) where: Base-Base interactions energy: -1019.054 where: short stacking energy: -404.106 Base-Backbone interact. energy: 1.012 local terms energy: -506.529088 where: bonds (distance) C4'-P energy: -106.038 bonds (distance) P-C4' energy: -102.517 flat angles C4'-P-C4' energy: -115.465 flat angles P-C4'-P energy: -72.675 tors. eta vs tors. theta energy: -109.833 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2206.008892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.008892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.767023 (E_RNA) where: Base-Base interactions energy: -1540.177 where: short stacking energy: -631.949 Base-Backbone interact. energy: 4.228 local terms energy: -672.817952 where: bonds (distance) C4'-P energy: -111.187 bonds (distance) P-C4' energy: -125.302 flat angles C4'-P-C4' energy: -142.340 flat angles P-C4'-P energy: -96.323 tors. eta vs tors. theta energy: -197.667 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2141.780457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.780457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.194264 (E_RNA) where: Base-Base interactions energy: -1480.169 where: short stacking energy: -607.104 Base-Backbone interact. energy: -3.772 local terms energy: -663.253818 where: bonds (distance) C4'-P energy: -118.910 bonds (distance) P-C4' energy: -111.987 flat angles C4'-P-C4' energy: -148.058 flat angles P-C4'-P energy: -103.381 tors. eta vs tors. theta energy: -180.917 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2027.563126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.563126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.901946 (E_RNA) where: Base-Base interactions energy: -1397.181 where: short stacking energy: -570.726 Base-Backbone interact. energy: -1.182 local terms energy: -637.538685 where: bonds (distance) C4'-P energy: -114.342 bonds (distance) P-C4' energy: -112.181 flat angles C4'-P-C4' energy: -145.508 flat angles P-C4'-P energy: -89.991 tors. eta vs tors. theta energy: -175.517 Dist. restrs. and SS energy: 8.339 (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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1975.283261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.283261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.141660 (E_RNA) where: Base-Base interactions energy: -1362.251 where: short stacking energy: -569.615 Base-Backbone interact. energy: -1.925 local terms energy: -613.965877 where: bonds (distance) C4'-P energy: -93.324 bonds (distance) P-C4' energy: -123.703 flat angles C4'-P-C4' energy: -139.761 flat angles P-C4'-P energy: -81.811 tors. eta vs tors. theta energy: -175.367 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1903.932687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.932687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.663292 (E_RNA) where: Base-Base interactions energy: -1308.869 where: short stacking energy: -518.005 Base-Backbone interact. energy: -3.126 local terms energy: -596.667622 where: bonds (distance) C4'-P energy: -112.020 bonds (distance) P-C4' energy: -120.555 flat angles C4'-P-C4' energy: -128.835 flat angles P-C4'-P energy: -80.230 tors. eta vs tors. theta energy: -155.028 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1829.496441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.496441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.250116 (E_RNA) where: Base-Base interactions energy: -1269.832 where: short stacking energy: -530.151 Base-Backbone interact. energy: -3.005 local terms energy: -559.412200 where: bonds (distance) C4'-P energy: -99.367 bonds (distance) P-C4' energy: -113.463 flat angles C4'-P-C4' energy: -108.495 flat angles P-C4'-P energy: -77.427 tors. eta vs tors. theta energy: -160.661 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1717.738389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.738389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.276970 (E_RNA) where: Base-Base interactions energy: -1149.485 where: short stacking energy: -487.940 Base-Backbone interact. energy: 0.295 local terms energy: -573.087533 where: bonds (distance) C4'-P energy: -111.680 bonds (distance) P-C4' energy: -107.379 flat angles C4'-P-C4' energy: -122.911 flat angles P-C4'-P energy: -90.412 tors. eta vs tors. theta energy: -140.705 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1670.021653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.021653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.678804 (E_RNA) where: Base-Base interactions energy: -1129.183 where: short stacking energy: -481.836 Base-Backbone interact. energy: -3.978 local terms energy: -540.518618 where: bonds (distance) C4'-P energy: -96.109 bonds (distance) P-C4' energy: -110.024 flat angles C4'-P-C4' energy: -115.355 flat angles P-C4'-P energy: -71.802 tors. eta vs tors. theta energy: -147.229 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1634.821640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.821640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.298171 (E_RNA) where: Base-Base interactions energy: -1110.317 where: short stacking energy: -463.144 Base-Backbone interact. energy: -1.131 local terms energy: -527.850089 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -113.482 flat angles C4'-P-C4' energy: -133.159 flat angles P-C4'-P energy: -65.967 tors. eta vs tors. theta energy: -126.716 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1531.957423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.957423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.774932 (E_RNA) where: Base-Base interactions energy: -1038.802 where: short stacking energy: -426.035 Base-Backbone interact. energy: -2.867 local terms energy: -494.105443 where: bonds (distance) C4'-P energy: -93.171 bonds (distance) P-C4' energy: -95.382 flat angles C4'-P-C4' energy: -103.404 flat angles P-C4'-P energy: -74.912 tors. eta vs tors. theta energy: -127.236 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: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2243.433855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.433855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.076124 (E_RNA) where: Base-Base interactions energy: -1547.676 where: short stacking energy: -624.413 Base-Backbone interact. energy: -3.394 local terms energy: -695.005924 where: bonds (distance) C4'-P energy: -129.201 bonds (distance) P-C4' energy: -130.713 flat angles C4'-P-C4' energy: -140.987 flat angles P-C4'-P energy: -93.668 tors. eta vs tors. theta energy: -200.436 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2147.873547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.873547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.086632 (E_RNA) where: Base-Base interactions energy: -1504.084 where: short stacking energy: -604.574 Base-Backbone interact. energy: -2.752 local terms energy: -645.250167 where: bonds (distance) C4'-P energy: -124.006 bonds (distance) P-C4' energy: -119.083 flat angles C4'-P-C4' energy: -133.042 flat angles P-C4'-P energy: -100.547 tors. eta vs tors. theta energy: -168.573 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2041.804568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.804568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.835596 (E_RNA) where: Base-Base interactions energy: -1394.473 where: short stacking energy: -560.534 Base-Backbone interact. energy: -3.272 local terms energy: -655.090312 where: bonds (distance) C4'-P energy: -116.836 bonds (distance) P-C4' energy: -124.472 flat angles C4'-P-C4' energy: -126.320 flat angles P-C4'-P energy: -108.192 tors. eta vs tors. theta energy: -179.271 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1954.802603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.802603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.056204 (E_RNA) where: Base-Base interactions energy: -1339.012 where: short stacking energy: -572.004 Base-Backbone interact. energy: -0.904 local terms energy: -618.140243 where: bonds (distance) C4'-P energy: -97.154 bonds (distance) P-C4' energy: -116.644 flat angles C4'-P-C4' energy: -138.915 flat angles P-C4'-P energy: -86.508 tors. eta vs tors. theta energy: -178.919 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1873.019020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.019020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.510474 (E_RNA) where: Base-Base interactions energy: -1283.086 where: short stacking energy: -542.181 Base-Backbone interact. energy: -1.551 local terms energy: -591.873187 where: bonds (distance) C4'-P energy: -104.714 bonds (distance) P-C4' energy: -111.399 flat angles C4'-P-C4' energy: -132.519 flat angles P-C4'-P energy: -94.099 tors. eta vs tors. theta energy: -149.142 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1843.331029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.331029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.945424 (E_RNA) where: Base-Base interactions energy: -1276.669 where: short stacking energy: -525.852 Base-Backbone interact. energy: -0.921 local terms energy: -568.355396 where: bonds (distance) C4'-P energy: -97.105 bonds (distance) P-C4' energy: -112.949 flat angles C4'-P-C4' energy: -119.588 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: -173.556 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1767.061408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.061408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.913625 (E_RNA) where: Base-Base interactions energy: -1197.603 where: short stacking energy: -510.507 Base-Backbone interact. energy: -2.111 local terms energy: -570.198767 where: bonds (distance) C4'-P energy: -106.813 bonds (distance) P-C4' energy: -105.989 flat angles C4'-P-C4' energy: -125.894 flat angles P-C4'-P energy: -87.419 tors. eta vs tors. theta energy: -144.084 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1696.171745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.171745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.211910 (E_RNA) where: Base-Base interactions energy: -1146.644 where: short stacking energy: -470.355 Base-Backbone interact. energy: -2.758 local terms energy: -550.809931 where: bonds (distance) C4'-P energy: -94.949 bonds (distance) P-C4' energy: -113.455 flat angles C4'-P-C4' energy: -121.470 flat angles P-C4'-P energy: -75.177 tors. eta vs tors. theta energy: -145.759 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1593.400239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.400239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.290684 (E_RNA) where: Base-Base interactions energy: -1082.232 where: short stacking energy: -463.961 Base-Backbone interact. energy: -4.626 local terms energy: -510.432408 where: bonds (distance) C4'-P energy: -95.993 bonds (distance) P-C4' energy: -85.871 flat angles C4'-P-C4' energy: -120.348 flat angles P-C4'-P energy: -67.716 tors. eta vs tors. theta energy: -140.504 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1518.525880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.525880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.410139 (E_RNA) where: Base-Base interactions energy: -1034.219 where: short stacking energy: -416.139 Base-Backbone interact. energy: 4.460 local terms energy: -495.651185 where: bonds (distance) C4'-P energy: -109.276 bonds (distance) P-C4' energy: -92.790 flat angles C4'-P-C4' energy: -119.669 flat angles P-C4'-P energy: -58.266 tors. eta vs tors. theta energy: -115.649 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2238.573712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.573712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.011041 (E_RNA) where: Base-Base interactions energy: -1553.821 where: short stacking energy: -657.742 Base-Backbone interact. energy: -2.637 local terms energy: -683.552944 where: bonds (distance) C4'-P energy: -116.714 bonds (distance) P-C4' energy: -119.730 flat angles C4'-P-C4' energy: -143.453 flat angles P-C4'-P energy: -95.092 tors. eta vs tors. theta energy: -208.564 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2141.320832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.320832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.505589 (E_RNA) where: Base-Base interactions energy: -1479.175 where: short stacking energy: -585.396 Base-Backbone interact. energy: -1.524 local terms energy: -663.806766 where: bonds (distance) C4'-P energy: -120.495 bonds (distance) P-C4' energy: -118.129 flat angles C4'-P-C4' energy: -143.501 flat angles P-C4'-P energy: -90.248 tors. eta vs tors. theta energy: -191.434 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2052.002569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.002569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.210709 (E_RNA) where: Base-Base interactions energy: -1414.663 where: short stacking energy: -591.161 Base-Backbone interact. energy: 1.385 local terms energy: -646.932592 where: bonds (distance) C4'-P energy: -116.147 bonds (distance) P-C4' energy: -117.947 flat angles C4'-P-C4' energy: -132.747 flat angles P-C4'-P energy: -101.622 tors. eta vs tors. theta energy: -178.469 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1935.874899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.874899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.152488 (E_RNA) where: Base-Base interactions energy: -1328.118 where: short stacking energy: -545.391 Base-Backbone interact. energy: -3.689 local terms energy: -606.345859 where: bonds (distance) C4'-P energy: -110.389 bonds (distance) P-C4' energy: -115.464 flat angles C4'-P-C4' energy: -129.598 flat angles P-C4'-P energy: -82.365 tors. eta vs tors. theta energy: -168.530 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1843.262378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.262378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.346706 (E_RNA) where: Base-Base interactions energy: -1269.925 where: short stacking energy: -540.247 Base-Backbone interact. energy: -0.110 local terms energy: -576.311409 where: bonds (distance) C4'-P energy: -98.626 bonds (distance) P-C4' energy: -108.710 flat angles C4'-P-C4' energy: -126.900 flat angles P-C4'-P energy: -84.822 tors. eta vs tors. theta energy: -157.254 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1889.819929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.819929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.990532 (E_RNA) where: Base-Base interactions energy: -1296.120 where: short stacking energy: -541.345 Base-Backbone interact. energy: -2.241 local terms energy: -595.629238 where: bonds (distance) C4'-P energy: -109.572 bonds (distance) P-C4' energy: -114.334 flat angles C4'-P-C4' energy: -125.286 flat angles P-C4'-P energy: -70.695 tors. eta vs tors. theta energy: -175.741 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1749.044894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.044894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.893837 (E_RNA) where: Base-Base interactions energy: -1200.566 where: short stacking energy: -503.058 Base-Backbone interact. energy: -3.811 local terms energy: -551.516463 where: bonds (distance) C4'-P energy: -92.671 bonds (distance) P-C4' energy: -104.653 flat angles C4'-P-C4' energy: -128.794 flat angles P-C4'-P energy: -73.346 tors. eta vs tors. theta energy: -152.053 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1683.208097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.208097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.759025 (E_RNA) where: Base-Base interactions energy: -1136.265 where: short stacking energy: -443.851 Base-Backbone interact. energy: -0.940 local terms energy: -551.553833 where: bonds (distance) C4'-P energy: -109.941 bonds (distance) P-C4' energy: -104.424 flat angles C4'-P-C4' energy: -119.114 flat angles P-C4'-P energy: -72.303 tors. eta vs tors. theta energy: -145.771 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1634.943183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.943183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.384923 (E_RNA) where: Base-Base interactions energy: -1120.526 where: short stacking energy: -472.393 Base-Backbone interact. energy: -1.862 local terms energy: -515.996996 where: bonds (distance) C4'-P energy: -102.257 bonds (distance) P-C4' energy: -101.131 flat angles C4'-P-C4' energy: -119.443 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -142.054 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1488.978677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.978677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.857748 (E_RNA) where: Base-Base interactions energy: -1008.894 where: short stacking energy: -406.540 Base-Backbone interact. energy: 1.572 local terms energy: -485.535277 where: bonds (distance) C4'-P energy: -85.658 bonds (distance) P-C4' energy: -101.362 flat angles C4'-P-C4' energy: -112.617 flat angles P-C4'-P energy: -65.147 tors. eta vs tors. theta energy: -120.752 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2241.166576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.166576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.657164 (E_RNA) where: Base-Base interactions energy: -1541.221 where: short stacking energy: -643.963 Base-Backbone interact. energy: -0.448 local terms energy: -702.988078 where: bonds (distance) C4'-P energy: -136.332 bonds (distance) P-C4' energy: -124.427 flat angles C4'-P-C4' energy: -136.670 flat angles P-C4'-P energy: -93.711 tors. eta vs tors. theta energy: -211.847 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2166.536839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.536839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.098510 (E_RNA) where: Base-Base interactions energy: -1508.036 where: short stacking energy: -602.224 Base-Backbone interact. energy: 1.855 local terms energy: -662.916972 where: bonds (distance) C4'-P energy: -120.945 bonds (distance) P-C4' energy: -132.110 flat angles C4'-P-C4' energy: -142.220 flat angles P-C4'-P energy: -92.193 tors. eta vs tors. theta energy: -175.450 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2100.814201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.814201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.633467 (E_RNA) where: Base-Base interactions energy: -1459.257 where: short stacking energy: -589.875 Base-Backbone interact. energy: -3.576 local terms energy: -646.800599 where: bonds (distance) C4'-P energy: -112.278 bonds (distance) P-C4' energy: -120.622 flat angles C4'-P-C4' energy: -129.514 flat angles P-C4'-P energy: -103.383 tors. eta vs tors. theta energy: -181.004 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1987.472148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.472148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.035688 (E_RNA) where: Base-Base interactions energy: -1354.052 where: short stacking energy: -576.355 Base-Backbone interact. energy: -0.879 local terms energy: -635.104767 where: bonds (distance) C4'-P energy: -109.163 bonds (distance) P-C4' energy: -110.109 flat angles C4'-P-C4' energy: -131.493 flat angles P-C4'-P energy: -99.780 tors. eta vs tors. theta energy: -184.559 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1881.445713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.445713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.568536 (E_RNA) where: Base-Base interactions energy: -1285.527 where: short stacking energy: -517.123 Base-Backbone interact. energy: -3.153 local terms energy: -597.887919 where: bonds (distance) C4'-P energy: -107.877 bonds (distance) P-C4' energy: -112.322 flat angles C4'-P-C4' energy: -130.023 flat angles P-C4'-P energy: -86.563 tors. eta vs tors. theta energy: -161.104 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1823.670176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.670176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.340589 (E_RNA) where: Base-Base interactions energy: -1254.557 where: short stacking energy: -514.746 Base-Backbone interact. energy: -3.264 local terms energy: -571.519427 where: bonds (distance) C4'-P energy: -94.714 bonds (distance) P-C4' energy: -105.091 flat angles C4'-P-C4' energy: -123.744 flat angles P-C4'-P energy: -80.679 tors. eta vs tors. theta energy: -167.291 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1719.991542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.991542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.524987 (E_RNA) where: Base-Base interactions energy: -1163.645 where: short stacking energy: -503.171 Base-Backbone interact. energy: -3.317 local terms energy: -557.562712 where: bonds (distance) C4'-P energy: -87.916 bonds (distance) P-C4' energy: -110.716 flat angles C4'-P-C4' energy: -120.667 flat angles P-C4'-P energy: -78.314 tors. eta vs tors. theta energy: -159.949 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1634.983089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.983089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.087775 (E_RNA) where: Base-Base interactions energy: -1118.340 where: short stacking energy: -448.770 Base-Backbone interact. energy: -3.688 local terms energy: -519.058847 where: bonds (distance) C4'-P energy: -108.610 bonds (distance) P-C4' energy: -108.444 flat angles C4'-P-C4' energy: -102.536 flat angles P-C4'-P energy: -74.991 tors. eta vs tors. theta energy: -124.478 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1602.818131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.818131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.246461 (E_RNA) where: Base-Base interactions energy: -1087.701 where: short stacking energy: -446.687 Base-Backbone interact. energy: 1.060 local terms energy: -521.605650 where: bonds (distance) C4'-P energy: -100.002 bonds (distance) P-C4' energy: -96.029 flat angles C4'-P-C4' energy: -129.368 flat angles P-C4'-P energy: -63.952 tors. eta vs tors. theta energy: -132.255 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1500.018593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.018593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.093549 (E_RNA) where: Base-Base interactions energy: -1014.995 where: short stacking energy: -435.218 Base-Backbone interact. energy: 1.920 local terms energy: -492.018176 where: bonds (distance) C4'-P energy: -91.341 bonds (distance) P-C4' energy: -105.805 flat angles C4'-P-C4' energy: -100.835 flat angles P-C4'-P energy: -70.708 tors. eta vs tors. theta energy: -123.328 Dist. restrs. and SS energy: 5.075 (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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2213.971695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.971695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.892250 (E_RNA) where: Base-Base interactions energy: -1509.434 where: short stacking energy: -635.995 Base-Backbone interact. energy: -1.096 local terms energy: -707.362862 where: bonds (distance) C4'-P energy: -136.236 bonds (distance) P-C4' energy: -127.458 flat angles C4'-P-C4' energy: -147.015 flat angles P-C4'-P energy: -89.277 tors. eta vs tors. theta energy: -207.378 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2164.482007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.482007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.030816 (E_RNA) where: Base-Base interactions energy: -1521.199 where: short stacking energy: -611.961 Base-Backbone interact. energy: -1.483 local terms energy: -646.349092 where: bonds (distance) C4'-P energy: -114.848 bonds (distance) P-C4' energy: -129.635 flat angles C4'-P-C4' energy: -138.391 flat angles P-C4'-P energy: -79.432 tors. eta vs tors. theta energy: -184.043 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2066.810739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.810739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.849684 (E_RNA) where: Base-Base interactions energy: -1437.356 where: short stacking energy: -583.242 Base-Backbone interact. energy: -2.331 local terms energy: -637.162279 where: bonds (distance) C4'-P energy: -115.853 bonds (distance) P-C4' energy: -114.836 flat angles C4'-P-C4' energy: -133.786 flat angles P-C4'-P energy: -102.637 tors. eta vs tors. theta energy: -170.050 Dist. restrs. and SS energy: 10.039 (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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1950.504595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.504595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.611946 (E_RNA) where: Base-Base interactions energy: -1321.437 where: short stacking energy: -551.704 Base-Backbone interact. energy: -1.713 local terms energy: -628.461613 where: bonds (distance) C4'-P energy: -124.801 bonds (distance) P-C4' energy: -103.099 flat angles C4'-P-C4' energy: -114.615 flat angles P-C4'-P energy: -98.852 tors. eta vs tors. theta energy: -187.094 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1938.293442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.293442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.202024 (E_RNA) where: Base-Base interactions energy: -1326.948 where: short stacking energy: -568.340 Base-Backbone interact. energy: 1.442 local terms energy: -618.696102 where: bonds (distance) C4'-P energy: -100.236 bonds (distance) P-C4' energy: -114.915 flat angles C4'-P-C4' energy: -127.167 flat angles P-C4'-P energy: -81.092 tors. eta vs tors. theta energy: -195.286 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1825.513066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.513066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.505097 (E_RNA) where: Base-Base interactions energy: -1240.500 where: short stacking energy: -525.510 Base-Backbone interact. energy: -2.181 local terms energy: -588.824397 where: bonds (distance) C4'-P energy: -108.082 bonds (distance) P-C4' energy: -98.632 flat angles C4'-P-C4' energy: -131.031 flat angles P-C4'-P energy: -74.602 tors. eta vs tors. theta energy: -176.477 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1765.687687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.687687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.075044 (E_RNA) where: Base-Base interactions energy: -1201.568 where: short stacking energy: -491.083 Base-Backbone interact. energy: 0.259 local terms energy: -565.766406 where: bonds (distance) C4'-P energy: -111.811 bonds (distance) P-C4' energy: -108.636 flat angles C4'-P-C4' energy: -115.066 flat angles P-C4'-P energy: -80.815 tors. eta vs tors. theta energy: -149.439 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1613.035535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.035535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.101532 (E_RNA) where: Base-Base interactions energy: -1108.079 where: short stacking energy: -455.720 Base-Backbone interact. energy: -1.249 local terms energy: -507.773079 where: bonds (distance) C4'-P energy: -89.895 bonds (distance) P-C4' energy: -101.249 flat angles C4'-P-C4' energy: -114.608 flat angles P-C4'-P energy: -72.291 tors. eta vs tors. theta energy: -129.731 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1549.709133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.709133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.499657 (E_RNA) where: Base-Base interactions energy: -1065.796 where: short stacking energy: -443.768 Base-Backbone interact. energy: -0.882 local terms energy: -487.821533 where: bonds (distance) C4'-P energy: -88.481 bonds (distance) P-C4' energy: -85.382 flat angles C4'-P-C4' energy: -120.953 flat angles P-C4'-P energy: -69.680 tors. eta vs tors. theta energy: -123.325 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1464.844704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.844704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.887429 (E_RNA) where: Base-Base interactions energy: -1024.667 where: short stacking energy: -414.546 Base-Backbone interact. energy: 2.064 local terms energy: -453.283621 where: bonds (distance) C4'-P energy: -102.928 bonds (distance) P-C4' energy: -97.177 flat angles C4'-P-C4' energy: -77.685 flat angles P-C4'-P energy: -64.888 tors. eta vs tors. theta energy: -110.605 Dist. restrs. and SS energy: 11.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2238.737065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.737065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.840830 (E_RNA) where: Base-Base interactions energy: -1558.792 where: short stacking energy: -648.783 Base-Backbone interact. energy: -3.343 local terms energy: -678.705696 where: bonds (distance) C4'-P energy: -113.924 bonds (distance) P-C4' energy: -130.708 flat angles C4'-P-C4' energy: -139.351 flat angles P-C4'-P energy: -85.402 tors. eta vs tors. theta energy: -209.320 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2139.840475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.840475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.732330 (E_RNA) where: Base-Base interactions energy: -1462.586 where: short stacking energy: -599.670 Base-Backbone interact. energy: -3.123 local terms energy: -679.023503 where: bonds (distance) C4'-P energy: -123.153 bonds (distance) P-C4' energy: -122.830 flat angles C4'-P-C4' energy: -143.424 flat angles P-C4'-P energy: -100.315 tors. eta vs tors. theta energy: -189.301 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1987.175469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.175469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.480509 (E_RNA) where: Base-Base interactions energy: -1352.649 where: short stacking energy: -584.709 Base-Backbone interact. energy: -1.839 local terms energy: -634.992588 where: bonds (distance) C4'-P energy: -114.333 bonds (distance) P-C4' energy: -124.428 flat angles C4'-P-C4' energy: -136.380 flat angles P-C4'-P energy: -83.990 tors. eta vs tors. theta energy: -175.860 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1974.432621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.432621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.905532 (E_RNA) where: Base-Base interactions energy: -1364.670 where: short stacking energy: -565.259 Base-Backbone interact. energy: -2.362 local terms energy: -612.874040 where: bonds (distance) C4'-P energy: -105.484 bonds (distance) P-C4' energy: -104.387 flat angles C4'-P-C4' energy: -133.517 flat angles P-C4'-P energy: -92.288 tors. eta vs tors. theta energy: -177.197 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1914.932967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.932967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.400379 (E_RNA) where: Base-Base interactions energy: -1287.072 where: short stacking energy: -548.934 Base-Backbone interact. energy: -1.071 local terms energy: -631.257070 where: bonds (distance) C4'-P energy: -99.925 bonds (distance) P-C4' energy: -125.209 flat angles C4'-P-C4' energy: -133.531 flat angles P-C4'-P energy: -75.040 tors. eta vs tors. theta energy: -197.552 Dist. restrs. and SS energy: 4.467 (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: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1849.292104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.292104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.880709 (E_RNA) where: Base-Base interactions energy: -1258.378 where: short stacking energy: -507.367 Base-Backbone interact. energy: -2.458 local terms energy: -591.044658 where: bonds (distance) C4'-P energy: -106.976 bonds (distance) P-C4' energy: -118.760 flat angles C4'-P-C4' energy: -123.779 flat angles P-C4'-P energy: -75.391 tors. eta vs tors. theta energy: -166.138 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1733.195332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.195332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.648554 (E_RNA) where: Base-Base interactions energy: -1205.510 where: short stacking energy: -523.529 Base-Backbone interact. energy: -1.174 local terms energy: -528.964194 where: bonds (distance) C4'-P energy: -80.634 bonds (distance) P-C4' energy: -101.756 flat angles C4'-P-C4' energy: -124.118 flat angles P-C4'-P energy: -76.877 tors. eta vs tors. theta energy: -145.579 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1612.684065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.684065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.564225 (E_RNA) where: Base-Base interactions energy: -1121.236 where: short stacking energy: -454.613 Base-Backbone interact. energy: 5.479 local terms energy: -500.806719 where: bonds (distance) C4'-P energy: -82.256 bonds (distance) P-C4' energy: -116.818 flat angles C4'-P-C4' energy: -113.948 flat angles P-C4'-P energy: -57.493 tors. eta vs tors. theta energy: -130.291 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1624.118518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.118518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.072532 (E_RNA) where: Base-Base interactions energy: -1126.796 where: short stacking energy: -467.263 Base-Backbone interact. energy: -1.438 local terms energy: -499.838311 where: bonds (distance) C4'-P energy: -107.445 bonds (distance) P-C4' energy: -80.178 flat angles C4'-P-C4' energy: -120.109 flat angles P-C4'-P energy: -59.837 tors. eta vs tors. theta energy: -132.269 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1493.710335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.710335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.856168 (E_RNA) where: Base-Base interactions energy: -1002.395 where: short stacking energy: -390.111 Base-Backbone interact. energy: 0.735 local terms energy: -498.196120 where: bonds (distance) C4'-P energy: -99.874 bonds (distance) P-C4' energy: -102.761 flat angles C4'-P-C4' energy: -103.156 flat angles P-C4'-P energy: -77.564 tors. eta vs tors. theta energy: -114.841 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2224.200223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.200223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.656874 (E_RNA) where: Base-Base interactions energy: -1538.657 where: short stacking energy: -640.268 Base-Backbone interact. energy: -2.154 local terms energy: -685.846223 where: bonds (distance) C4'-P energy: -121.006 bonds (distance) P-C4' energy: -135.743 flat angles C4'-P-C4' energy: -137.707 flat angles P-C4'-P energy: -85.153 tors. eta vs tors. theta energy: -206.238 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2168.593321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.593321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.661183 (E_RNA) where: Base-Base interactions energy: -1492.234 where: short stacking energy: -602.315 Base-Backbone interact. energy: 4.438 local terms energy: -683.865031 where: bonds (distance) C4'-P energy: -126.524 bonds (distance) P-C4' energy: -124.679 flat angles C4'-P-C4' energy: -141.901 flat angles P-C4'-P energy: -98.657 tors. eta vs tors. theta energy: -192.104 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2006.903441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.903441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.970829 (E_RNA) where: Base-Base interactions energy: -1368.628 where: short stacking energy: -579.333 Base-Backbone interact. energy: -0.396 local terms energy: -640.946780 where: bonds (distance) C4'-P energy: -123.982 bonds (distance) P-C4' energy: -110.968 flat angles C4'-P-C4' energy: -128.674 flat angles P-C4'-P energy: -91.506 tors. eta vs tors. theta energy: -185.816 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1954.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.654519 (E_RNA) where: Base-Base interactions energy: -1366.203 where: short stacking energy: -574.204 Base-Backbone interact. energy: -2.033 local terms energy: -593.419054 where: bonds (distance) C4'-P energy: -111.680 bonds (distance) P-C4' energy: -94.969 flat angles C4'-P-C4' energy: -137.018 flat angles P-C4'-P energy: -74.887 tors. eta vs tors. theta energy: -174.864 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1946.930054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.930054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.598727 (E_RNA) where: Base-Base interactions energy: -1323.693 where: short stacking energy: -556.845 Base-Backbone interact. energy: -3.127 local terms energy: -622.777839 where: bonds (distance) C4'-P energy: -105.420 bonds (distance) P-C4' energy: -115.649 flat angles C4'-P-C4' energy: -138.601 flat angles P-C4'-P energy: -84.888 tors. eta vs tors. theta energy: -178.220 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1842.268809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.268809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.049678 (E_RNA) where: Base-Base interactions energy: -1265.783 where: short stacking energy: -536.794 Base-Backbone interact. energy: -4.264 local terms energy: -577.003052 where: bonds (distance) C4'-P energy: -112.925 bonds (distance) P-C4' energy: -104.720 flat angles C4'-P-C4' energy: -110.227 flat angles P-C4'-P energy: -96.971 tors. eta vs tors. theta energy: -152.160 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1721.181163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.181163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.363711 (E_RNA) where: Base-Base interactions energy: -1176.752 where: short stacking energy: -480.520 Base-Backbone interact. energy: -0.605 local terms energy: -548.006252 where: bonds (distance) C4'-P energy: -102.903 bonds (distance) P-C4' energy: -110.905 flat angles C4'-P-C4' energy: -120.778 flat angles P-C4'-P energy: -70.830 tors. eta vs tors. theta energy: -142.590 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1611.400918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.400918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.027531 (E_RNA) where: Base-Base interactions energy: -1102.676 where: short stacking energy: -452.260 Base-Backbone interact. energy: 0.995 local terms energy: -513.346318 where: bonds (distance) C4'-P energy: -87.001 bonds (distance) P-C4' energy: -118.177 flat angles C4'-P-C4' energy: -119.912 flat angles P-C4'-P energy: -70.284 tors. eta vs tors. theta energy: -117.972 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1550.490836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.490836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.236723 (E_RNA) where: Base-Base interactions energy: -1072.958 where: short stacking energy: -463.078 Base-Backbone interact. energy: -0.164 local terms energy: -488.114220 where: bonds (distance) C4'-P energy: -83.554 bonds (distance) P-C4' energy: -86.295 flat angles C4'-P-C4' energy: -106.056 flat angles P-C4'-P energy: -67.349 tors. eta vs tors. theta energy: -144.860 Dist. restrs. and SS energy: 10.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1526.587339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.587339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.551999 (E_RNA) where: Base-Base interactions energy: -1051.602 where: short stacking energy: -413.079 Base-Backbone interact. energy: 2.929 local terms energy: -480.879279 where: bonds (distance) C4'-P energy: -94.993 bonds (distance) P-C4' energy: -73.641 flat angles C4'-P-C4' energy: -110.901 flat angles P-C4'-P energy: -73.655 tors. eta vs tors. theta energy: -127.689 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2236.522758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.522758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.778473 (E_RNA) where: Base-Base interactions energy: -1537.479 where: short stacking energy: -642.902 Base-Backbone interact. energy: -1.608 local terms energy: -699.691739 where: bonds (distance) C4'-P energy: -125.090 bonds (distance) P-C4' energy: -133.166 flat angles C4'-P-C4' energy: -143.649 flat angles P-C4'-P energy: -92.544 tors. eta vs tors. theta energy: -205.243 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2120.584880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.584880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.870030 (E_RNA) where: Base-Base interactions energy: -1492.618 where: short stacking energy: -564.839 Base-Backbone interact. energy: -4.062 local terms energy: -628.190116 where: bonds (distance) C4'-P energy: -119.700 bonds (distance) P-C4' energy: -113.916 flat angles C4'-P-C4' energy: -135.974 flat angles P-C4'-P energy: -91.265 tors. eta vs tors. theta energy: -167.335 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1965.962776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.962776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.729828 (E_RNA) where: Base-Base interactions energy: -1349.607 where: short stacking energy: -573.089 Base-Backbone interact. energy: -2.080 local terms energy: -617.042740 where: bonds (distance) C4'-P energy: -101.612 bonds (distance) P-C4' energy: -129.035 flat angles C4'-P-C4' energy: -123.830 flat angles P-C4'-P energy: -89.881 tors. eta vs tors. theta energy: -172.684 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1962.441052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.075366 (E_RNA) where: Base-Base interactions energy: -1356.036 where: short stacking energy: -572.174 Base-Backbone interact. energy: 0.953 local terms energy: -612.992529 where: bonds (distance) C4'-P energy: -107.476 bonds (distance) P-C4' energy: -120.861 flat angles C4'-P-C4' energy: -121.197 flat angles P-C4'-P energy: -83.932 tors. eta vs tors. theta energy: -179.526 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1888.659755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.659755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.269303 (E_RNA) where: Base-Base interactions energy: -1275.168 where: short stacking energy: -546.123 Base-Backbone interact. energy: 0.002 local terms energy: -615.102805 where: bonds (distance) C4'-P energy: -123.531 bonds (distance) P-C4' energy: -98.736 flat angles C4'-P-C4' energy: -129.551 flat angles P-C4'-P energy: -88.750 tors. eta vs tors. theta energy: -174.535 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1864.549898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.549898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.201709 (E_RNA) where: Base-Base interactions energy: -1285.308 where: short stacking energy: -520.496 Base-Backbone interact. energy: -1.942 local terms energy: -580.951891 where: bonds (distance) C4'-P energy: -104.729 bonds (distance) P-C4' energy: -121.855 flat angles C4'-P-C4' energy: -110.983 flat angles P-C4'-P energy: -86.585 tors. eta vs tors. theta energy: -156.800 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1744.714144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.714144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.813130 (E_RNA) where: Base-Base interactions energy: -1170.032 where: short stacking energy: -523.362 Base-Backbone interact. energy: -0.472 local terms energy: -578.308791 where: bonds (distance) C4'-P energy: -108.493 bonds (distance) P-C4' energy: -107.862 flat angles C4'-P-C4' energy: -118.866 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -168.565 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1612.740267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.740267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.291238 (E_RNA) where: Base-Base interactions energy: -1133.578 where: short stacking energy: -458.838 Base-Backbone interact. energy: -0.156 local terms energy: -482.556815 where: bonds (distance) C4'-P energy: -106.265 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -103.479 flat angles P-C4'-P energy: -73.479 tors. eta vs tors. theta energy: -129.254 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1557.703658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.703658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.215374 (E_RNA) where: Base-Base interactions energy: -1064.326 where: short stacking energy: -435.019 Base-Backbone interact. energy: 0.003 local terms energy: -495.892219 where: bonds (distance) C4'-P energy: -75.661 bonds (distance) P-C4' energy: -117.664 flat angles C4'-P-C4' energy: -117.073 flat angles P-C4'-P energy: -58.650 tors. eta vs tors. theta energy: -126.844 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1557.144325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.144325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.261214 (E_RNA) where: Base-Base interactions energy: -1069.866 where: short stacking energy: -434.832 Base-Backbone interact. energy: 0.469 local terms energy: -491.863640 where: bonds (distance) C4'-P energy: -83.546 bonds (distance) P-C4' energy: -91.249 flat angles C4'-P-C4' energy: -106.066 flat angles P-C4'-P energy: -81.300 tors. eta vs tors. theta energy: -129.703 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2213.828071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.828071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.705265 (E_RNA) where: Base-Base interactions energy: -1525.062 where: short stacking energy: -636.568 Base-Backbone interact. energy: -1.547 local terms energy: -690.096713 where: bonds (distance) C4'-P energy: -125.998 bonds (distance) P-C4' energy: -140.438 flat angles C4'-P-C4' energy: -144.110 flat angles P-C4'-P energy: -90.483 tors. eta vs tors. theta energy: -189.067 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2131.792549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.792549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.481552 (E_RNA) where: Base-Base interactions energy: -1467.531 where: short stacking energy: -605.965 Base-Backbone interact. energy: -0.166 local terms energy: -667.783719 where: bonds (distance) C4'-P energy: -119.656 bonds (distance) P-C4' energy: -124.177 flat angles C4'-P-C4' energy: -144.607 flat angles P-C4'-P energy: -91.763 tors. eta vs tors. theta energy: -187.580 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1990.055074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.055074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.535823 (E_RNA) where: Base-Base interactions energy: -1367.600 where: short stacking energy: -577.263 Base-Backbone interact. energy: -2.263 local terms energy: -623.673395 where: bonds (distance) C4'-P energy: -111.963 bonds (distance) P-C4' energy: -122.657 flat angles C4'-P-C4' energy: -128.018 flat angles P-C4'-P energy: -86.223 tors. eta vs tors. theta energy: -174.813 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1968.745792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.745792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.163422 (E_RNA) where: Base-Base interactions energy: -1350.324 where: short stacking energy: -591.039 Base-Backbone interact. energy: -2.200 local terms energy: -621.639794 where: bonds (distance) C4'-P energy: -105.802 bonds (distance) P-C4' energy: -108.142 flat angles C4'-P-C4' energy: -138.242 flat angles P-C4'-P energy: -84.300 tors. eta vs tors. theta energy: -185.155 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1926.733291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.733291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.086256 (E_RNA) where: Base-Base interactions energy: -1333.948 where: short stacking energy: -553.339 Base-Backbone interact. energy: -1.867 local terms energy: -597.270870 where: bonds (distance) C4'-P energy: -98.604 bonds (distance) P-C4' energy: -111.370 flat angles C4'-P-C4' energy: -136.952 flat angles P-C4'-P energy: -78.260 tors. eta vs tors. theta energy: -172.085 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1865.299062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.299062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.371050 (E_RNA) where: Base-Base interactions energy: -1274.751 where: short stacking energy: -513.004 Base-Backbone interact. energy: -4.912 local terms energy: -587.707642 where: bonds (distance) C4'-P energy: -113.353 bonds (distance) P-C4' energy: -102.200 flat angles C4'-P-C4' energy: -126.945 flat angles P-C4'-P energy: -77.101 tors. eta vs tors. theta energy: -168.108 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1735.617595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.617595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.775473 (E_RNA) where: Base-Base interactions energy: -1158.150 where: short stacking energy: -484.549 Base-Backbone interact. energy: -2.603 local terms energy: -577.022388 where: bonds (distance) C4'-P energy: -113.522 bonds (distance) P-C4' energy: -118.291 flat angles C4'-P-C4' energy: -117.595 flat angles P-C4'-P energy: -82.511 tors. eta vs tors. theta energy: -145.103 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1615.397260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.397260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.135313 (E_RNA) where: Base-Base interactions energy: -1100.574 where: short stacking energy: -439.472 Base-Backbone interact. energy: 1.792 local terms energy: -519.353387 where: bonds (distance) C4'-P energy: -84.623 bonds (distance) P-C4' energy: -119.639 flat angles C4'-P-C4' energy: -125.019 flat angles P-C4'-P energy: -70.103 tors. eta vs tors. theta energy: -119.969 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1525.954075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.954075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.933420 (E_RNA) where: Base-Base interactions energy: -1023.921 where: short stacking energy: -432.052 Base-Backbone interact. energy: -0.273 local terms energy: -508.739853 where: bonds (distance) C4'-P energy: -99.014 bonds (distance) P-C4' energy: -93.558 flat angles C4'-P-C4' energy: -118.766 flat angles P-C4'-P energy: -77.167 tors. eta vs tors. theta energy: -120.235 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1486.297536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.297536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.059172 (E_RNA) where: Base-Base interactions energy: -1044.987 where: short stacking energy: -423.717 Base-Backbone interact. energy: 4.465 local terms energy: -453.537813 where: bonds (distance) C4'-P energy: -74.299 bonds (distance) P-C4' energy: -107.565 flat angles C4'-P-C4' energy: -98.108 flat angles P-C4'-P energy: -51.897 tors. eta vs tors. theta energy: -121.668 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2203.716921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.716921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.122325 (E_RNA) where: Base-Base interactions energy: -1527.836 where: short stacking energy: -626.754 Base-Backbone interact. energy: -6.243 local terms energy: -673.042869 where: bonds (distance) C4'-P energy: -115.013 bonds (distance) P-C4' energy: -120.314 flat angles C4'-P-C4' energy: -147.062 flat angles P-C4'-P energy: -97.208 tors. eta vs tors. theta energy: -193.447 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2122.441110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.441110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.757457 (E_RNA) where: Base-Base interactions energy: -1484.071 where: short stacking energy: -604.885 Base-Backbone interact. energy: -1.820 local terms energy: -638.865973 where: bonds (distance) C4'-P energy: -118.293 bonds (distance) P-C4' energy: -107.558 flat angles C4'-P-C4' energy: -138.627 flat angles P-C4'-P energy: -87.534 tors. eta vs tors. theta energy: -186.854 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2020.100778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.100778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.168036 (E_RNA) where: Base-Base interactions energy: -1391.952 where: short stacking energy: -578.538 Base-Backbone interact. energy: -1.133 local terms energy: -628.083044 where: bonds (distance) C4'-P energy: -109.838 bonds (distance) P-C4' energy: -118.807 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -89.209 tors. eta vs tors. theta energy: -178.069 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1985.129680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.129680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.094528 (E_RNA) where: Base-Base interactions energy: -1355.540 where: short stacking energy: -569.177 Base-Backbone interact. energy: -4.545 local terms energy: -627.009761 where: bonds (distance) C4'-P energy: -111.752 bonds (distance) P-C4' energy: -115.729 flat angles C4'-P-C4' energy: -129.032 flat angles P-C4'-P energy: -86.876 tors. eta vs tors. theta energy: -183.622 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1856.499124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.499124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.134385 (E_RNA) where: Base-Base interactions energy: -1254.543 where: short stacking energy: -527.908 Base-Backbone interact. energy: -4.656 local terms energy: -603.935313 where: bonds (distance) C4'-P energy: -114.002 bonds (distance) P-C4' energy: -110.061 flat angles C4'-P-C4' energy: -142.017 flat angles P-C4'-P energy: -73.046 tors. eta vs tors. theta energy: -164.809 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1865.229829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.229829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.171964 (E_RNA) where: Base-Base interactions energy: -1273.272 where: short stacking energy: -514.184 Base-Backbone interact. energy: -0.669 local terms energy: -594.231395 where: bonds (distance) C4'-P energy: -113.946 bonds (distance) P-C4' energy: -122.273 flat angles C4'-P-C4' energy: -111.299 flat angles P-C4'-P energy: -80.366 tors. eta vs tors. theta energy: -166.347 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1759.443464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.443464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.049251 (E_RNA) where: Base-Base interactions energy: -1207.053 where: short stacking energy: -513.407 Base-Backbone interact. energy: 0.726 local terms energy: -556.723028 where: bonds (distance) C4'-P energy: -99.604 bonds (distance) P-C4' energy: -104.203 flat angles C4'-P-C4' energy: -115.237 flat angles P-C4'-P energy: -83.980 tors. eta vs tors. theta energy: -153.699 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1587.821940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.821940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.482125 (E_RNA) where: Base-Base interactions energy: -1086.089 where: short stacking energy: -439.982 Base-Backbone interact. energy: 0.254 local terms energy: -507.646762 where: bonds (distance) C4'-P energy: -87.454 bonds (distance) P-C4' energy: -83.688 flat angles C4'-P-C4' energy: -117.468 flat angles P-C4'-P energy: -83.324 tors. eta vs tors. theta energy: -135.713 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1534.108706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.108706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.329149 (E_RNA) where: Base-Base interactions energy: -1057.218 where: short stacking energy: -421.826 Base-Backbone interact. energy: -3.934 local terms energy: -477.177663 where: bonds (distance) C4'-P energy: -91.121 bonds (distance) P-C4' energy: -89.556 flat angles C4'-P-C4' energy: -112.105 flat angles P-C4'-P energy: -62.472 tors. eta vs tors. theta energy: -121.924 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1521.136155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.136155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.726478 (E_RNA) where: Base-Base interactions energy: -1040.120 where: short stacking energy: -421.498 Base-Backbone interact. energy: -0.894 local terms energy: -484.713050 where: bonds (distance) C4'-P energy: -95.043 bonds (distance) P-C4' energy: -97.143 flat angles C4'-P-C4' energy: -111.934 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -127.542 Dist. restrs. and SS energy: 4.590 (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: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2238.654302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.654302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.655153 (E_RNA) where: Base-Base interactions energy: -1535.555 where: short stacking energy: -621.865 Base-Backbone interact. energy: 0.117 local terms energy: -704.216863 where: bonds (distance) C4'-P energy: -133.612 bonds (distance) P-C4' energy: -113.317 flat angles C4'-P-C4' energy: -152.993 flat angles P-C4'-P energy: -104.483 tors. eta vs tors. theta energy: -199.810 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2182.506565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.506565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.319271 (E_RNA) where: Base-Base interactions energy: -1520.954 where: short stacking energy: -602.002 Base-Backbone interact. energy: -3.954 local terms energy: -661.411935 where: bonds (distance) C4'-P energy: -123.254 bonds (distance) P-C4' energy: -111.964 flat angles C4'-P-C4' energy: -143.403 flat angles P-C4'-P energy: -95.334 tors. eta vs tors. theta energy: -187.458 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2043.210852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.210852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.392339 (E_RNA) where: Base-Base interactions energy: -1401.588 where: short stacking energy: -597.543 Base-Backbone interact. energy: -4.756 local terms energy: -640.048678 where: bonds (distance) C4'-P energy: -97.990 bonds (distance) P-C4' energy: -108.511 flat angles C4'-P-C4' energy: -146.203 flat angles P-C4'-P energy: -100.749 tors. eta vs tors. theta energy: -186.596 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2005.442940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.442940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.935789 (E_RNA) where: Base-Base interactions energy: -1370.888 where: short stacking energy: -581.631 Base-Backbone interact. energy: -2.972 local terms energy: -634.075614 where: bonds (distance) C4'-P energy: -108.232 bonds (distance) P-C4' energy: -109.992 flat angles C4'-P-C4' energy: -136.810 flat angles P-C4'-P energy: -85.257 tors. eta vs tors. theta energy: -193.785 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1889.682778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.682778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.546276 (E_RNA) where: Base-Base interactions energy: -1268.207 where: short stacking energy: -552.583 Base-Backbone interact. energy: 0.204 local terms energy: -627.543533 where: bonds (distance) C4'-P energy: -116.648 bonds (distance) P-C4' energy: -115.453 flat angles C4'-P-C4' energy: -135.770 flat angles P-C4'-P energy: -91.866 tors. eta vs tors. theta energy: -167.805 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1780.099312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.099312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.464028 (E_RNA) where: Base-Base interactions energy: -1193.520 where: short stacking energy: -511.337 Base-Backbone interact. energy: -1.031 local terms energy: -587.912892 where: bonds (distance) C4'-P energy: -108.492 bonds (distance) P-C4' energy: -117.651 flat angles C4'-P-C4' energy: -124.135 flat angles P-C4'-P energy: -69.616 tors. eta vs tors. theta energy: -168.019 Dist. restrs. and SS energy: 2.365 (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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1786.354825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.354825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.928868 (E_RNA) where: Base-Base interactions energy: -1228.114 where: short stacking energy: -530.918 Base-Backbone interact. energy: -2.816 local terms energy: -561.998756 where: bonds (distance) C4'-P energy: -99.541 bonds (distance) P-C4' energy: -110.906 flat angles C4'-P-C4' energy: -122.474 flat angles P-C4'-P energy: -66.762 tors. eta vs tors. theta energy: -162.316 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1646.320510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.320510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.305672 (E_RNA) where: Base-Base interactions energy: -1122.011 where: short stacking energy: -455.642 Base-Backbone interact. energy: -1.113 local terms energy: -526.181346 where: bonds (distance) C4'-P energy: -93.196 bonds (distance) P-C4' energy: -115.123 flat angles C4'-P-C4' energy: -106.771 flat angles P-C4'-P energy: -74.609 tors. eta vs tors. theta energy: -136.482 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1579.054825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.054825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.086034 (E_RNA) where: Base-Base interactions energy: -1095.318 where: short stacking energy: -439.795 Base-Backbone interact. energy: -1.561 local terms energy: -485.206939 where: bonds (distance) C4'-P energy: -77.112 bonds (distance) P-C4' energy: -100.213 flat angles C4'-P-C4' energy: -100.315 flat angles P-C4'-P energy: -80.700 tors. eta vs tors. theta energy: -126.867 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1550.396506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.396506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.711861 (E_RNA) where: Base-Base interactions energy: -1060.891 where: short stacking energy: -438.665 Base-Backbone interact. energy: -1.786 local terms energy: -492.035507 where: bonds (distance) C4'-P energy: -89.741 bonds (distance) P-C4' energy: -95.344 flat angles C4'-P-C4' energy: -102.740 flat angles P-C4'-P energy: -62.869 tors. eta vs tors. theta energy: -141.342 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2246.201691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.201691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.188390 (E_RNA) where: Base-Base interactions energy: -1545.325 where: short stacking energy: -639.957 Base-Backbone interact. energy: 0.446 local terms energy: -704.308715 where: bonds (distance) C4'-P energy: -118.910 bonds (distance) P-C4' energy: -130.642 flat angles C4'-P-C4' energy: -142.990 flat angles P-C4'-P energy: -101.122 tors. eta vs tors. theta energy: -210.645 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2181.753383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.753383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.467495 (E_RNA) where: Base-Base interactions energy: -1525.799 where: short stacking energy: -635.022 Base-Backbone interact. energy: -4.862 local terms energy: -653.806210 where: bonds (distance) C4'-P energy: -115.895 bonds (distance) P-C4' energy: -115.018 flat angles C4'-P-C4' energy: -140.202 flat angles P-C4'-P energy: -92.378 tors. eta vs tors. theta energy: -190.313 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2024.217150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.217150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.482218 (E_RNA) where: Base-Base interactions energy: -1399.377 where: short stacking energy: -571.769 Base-Backbone interact. energy: -2.175 local terms energy: -624.930396 where: bonds (distance) C4'-P energy: -114.715 bonds (distance) P-C4' energy: -113.395 flat angles C4'-P-C4' energy: -121.775 flat angles P-C4'-P energy: -97.927 tors. eta vs tors. theta energy: -177.118 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2012.422849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.422849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.822049 (E_RNA) where: Base-Base interactions energy: -1368.065 where: short stacking energy: -585.146 Base-Backbone interact. energy: -3.109 local terms energy: -645.647918 where: bonds (distance) C4'-P energy: -101.211 bonds (distance) P-C4' energy: -132.226 flat angles C4'-P-C4' energy: -133.327 flat angles P-C4'-P energy: -84.427 tors. eta vs tors. theta energy: -194.457 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1855.836210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.836210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.914511 (E_RNA) where: Base-Base interactions energy: -1243.663 where: short stacking energy: -544.850 Base-Backbone interact. energy: -2.175 local terms energy: -617.076560 where: bonds (distance) C4'-P energy: -111.506 bonds (distance) P-C4' energy: -110.059 flat angles C4'-P-C4' energy: -126.806 flat angles P-C4'-P energy: -97.720 tors. eta vs tors. theta energy: -170.985 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1781.879500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.879500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.317619 (E_RNA) where: Base-Base interactions energy: -1189.058 where: short stacking energy: -493.186 Base-Backbone interact. energy: -0.645 local terms energy: -595.614416 where: bonds (distance) C4'-P energy: -118.579 bonds (distance) P-C4' energy: -110.093 flat angles C4'-P-C4' energy: -129.769 flat angles P-C4'-P energy: -84.685 tors. eta vs tors. theta energy: -152.490 Dist. restrs. and SS energy: 3.438 (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: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1809.731318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.731318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.957426 (E_RNA) where: Base-Base interactions energy: -1266.834 where: short stacking energy: -538.371 Base-Backbone interact. energy: 4.018 local terms energy: -551.141252 where: bonds (distance) C4'-P energy: -80.561 bonds (distance) P-C4' energy: -113.850 flat angles C4'-P-C4' energy: -123.498 flat angles P-C4'-P energy: -73.341 tors. eta vs tors. theta energy: -159.891 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1619.465101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.465101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.415782 (E_RNA) where: Base-Base interactions energy: -1090.134 where: short stacking energy: -477.938 Base-Backbone interact. energy: 1.038 local terms energy: -533.319406 where: bonds (distance) C4'-P energy: -113.730 bonds (distance) P-C4' energy: -115.725 flat angles C4'-P-C4' energy: -111.578 flat angles P-C4'-P energy: -63.100 tors. eta vs tors. theta energy: -129.186 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1596.946697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.946697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.412781 (E_RNA) where: Base-Base interactions energy: -1082.179 where: short stacking energy: -449.811 Base-Backbone interact. energy: 2.945 local terms energy: -521.179300 where: bonds (distance) C4'-P energy: -91.336 bonds (distance) P-C4' energy: -114.603 flat angles C4'-P-C4' energy: -93.293 flat angles P-C4'-P energy: -80.115 tors. eta vs tors. theta energy: -141.832 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1479.521003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.521003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.654364 (E_RNA) where: Base-Base interactions energy: -999.589 where: short stacking energy: -411.846 Base-Backbone interact. energy: 0.923 local terms energy: -483.988592 where: bonds (distance) C4'-P energy: -93.513 bonds (distance) P-C4' energy: -98.988 flat angles C4'-P-C4' energy: -104.103 flat angles P-C4'-P energy: -67.470 tors. eta vs tors. theta energy: -119.915 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2234.750606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.750606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.314317 (E_RNA) where: Base-Base interactions energy: -1552.372 where: short stacking energy: -650.656 Base-Backbone interact. energy: -2.654 local terms energy: -682.287905 where: bonds (distance) C4'-P energy: -122.979 bonds (distance) P-C4' energy: -122.070 flat angles C4'-P-C4' energy: -139.988 flat angles P-C4'-P energy: -97.321 tors. eta vs tors. theta energy: -199.929 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2164.549867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.549867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.536481 (E_RNA) where: Base-Base interactions energy: -1510.141 where: short stacking energy: -619.608 Base-Backbone interact. energy: 1.438 local terms energy: -658.833687 where: bonds (distance) C4'-P energy: -115.768 bonds (distance) P-C4' energy: -118.025 flat angles C4'-P-C4' energy: -140.974 flat angles P-C4'-P energy: -98.827 tors. eta vs tors. theta energy: -185.240 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2025.512162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.512162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.928096 (E_RNA) where: Base-Base interactions energy: -1407.712 where: short stacking energy: -595.416 Base-Backbone interact. energy: 2.633 local terms energy: -621.849130 where: bonds (distance) C4'-P energy: -105.007 bonds (distance) P-C4' energy: -108.288 flat angles C4'-P-C4' energy: -138.411 flat angles P-C4'-P energy: -88.414 tors. eta vs tors. theta energy: -181.729 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2018.818692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.818692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.143251 (E_RNA) where: Base-Base interactions energy: -1370.512 where: short stacking energy: -569.433 Base-Backbone interact. energy: -2.527 local terms energy: -648.104033 where: bonds (distance) C4'-P energy: -109.358 bonds (distance) P-C4' energy: -126.827 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -86.933 tors. eta vs tors. theta energy: -185.890 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1882.779263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.779263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.303866 (E_RNA) where: Base-Base interactions energy: -1299.606 where: short stacking energy: -566.401 Base-Backbone interact. energy: -0.157 local terms energy: -590.541163 where: bonds (distance) C4'-P energy: -99.550 bonds (distance) P-C4' energy: -123.490 flat angles C4'-P-C4' energy: -124.863 flat angles P-C4'-P energy: -80.560 tors. eta vs tors. theta energy: -162.078 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: 137 Temperature: 1.150000 Total energy: -1844.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.170460 (E_RNA) where: Base-Base interactions energy: -1256.881 where: short stacking energy: -534.936 Base-Backbone interact. energy: -3.172 local terms energy: -587.117012 where: bonds (distance) C4'-P energy: -93.663 bonds (distance) P-C4' energy: -100.697 flat angles C4'-P-C4' energy: -125.792 flat angles P-C4'-P energy: -86.129 tors. eta vs tors. theta energy: -180.836 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1757.887720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.545231 (E_RNA) where: Base-Base interactions energy: -1209.709 where: short stacking energy: -497.505 Base-Backbone interact. energy: 0.981 local terms energy: -555.817298 where: bonds (distance) C4'-P energy: -95.844 bonds (distance) P-C4' energy: -105.015 flat angles C4'-P-C4' energy: -121.863 flat angles P-C4'-P energy: -79.100 tors. eta vs tors. theta energy: -153.995 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1648.520504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.520504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.206344 (E_RNA) where: Base-Base interactions energy: -1135.477 where: short stacking energy: -484.253 Base-Backbone interact. energy: 3.212 local terms energy: -519.941864 where: bonds (distance) C4'-P energy: -92.437 bonds (distance) P-C4' energy: -104.296 flat angles C4'-P-C4' energy: -112.608 flat angles P-C4'-P energy: -79.364 tors. eta vs tors. theta energy: -131.236 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1586.406690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.406690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.135966 (E_RNA) where: Base-Base interactions energy: -1062.360 where: short stacking energy: -458.201 Base-Backbone interact. energy: -0.016 local terms energy: -526.759663 where: bonds (distance) C4'-P energy: -111.225 bonds (distance) P-C4' energy: -85.503 flat angles C4'-P-C4' energy: -126.706 flat angles P-C4'-P energy: -66.770 tors. eta vs tors. theta energy: -136.556 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1574.668590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.668590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.946560 (E_RNA) where: Base-Base interactions energy: -1076.246 where: short stacking energy: -414.124 Base-Backbone interact. energy: -1.507 local terms energy: -501.193667 where: bonds (distance) C4'-P energy: -93.153 bonds (distance) P-C4' energy: -99.659 flat angles C4'-P-C4' energy: -112.317 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -129.695 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2271.795589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.795589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.765913 (E_RNA) where: Base-Base interactions energy: -1577.147 where: short stacking energy: -657.175 Base-Backbone interact. energy: -2.015 local terms energy: -695.604476 where: bonds (distance) C4'-P energy: -129.471 bonds (distance) P-C4' energy: -122.448 flat angles C4'-P-C4' energy: -144.447 flat angles P-C4'-P energy: -96.035 tors. eta vs tors. theta energy: -203.203 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2168.596610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.596610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.977209 (E_RNA) where: Base-Base interactions energy: -1528.567 where: short stacking energy: -624.397 Base-Backbone interact. energy: -3.415 local terms energy: -639.994899 where: bonds (distance) C4'-P energy: -97.986 bonds (distance) P-C4' energy: -112.653 flat angles C4'-P-C4' energy: -144.622 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -195.081 Dist. restrs. and SS energy: 3.381 (S_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: 138 Temperature: 1.000000 Total energy: -2045.882827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.882827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.041384 (E_RNA) where: Base-Base interactions energy: -1412.881 where: short stacking energy: -568.699 Base-Backbone interact. energy: -3.039 local terms energy: -633.120795 where: bonds (distance) C4'-P energy: -117.443 bonds (distance) P-C4' energy: -120.835 flat angles C4'-P-C4' energy: -124.566 flat angles P-C4'-P energy: -81.197 tors. eta vs tors. theta energy: -189.081 Dist. restrs. and SS energy: 3.159 (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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1959.169164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.169164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.365777 (E_RNA) where: Base-Base interactions energy: -1343.721 where: short stacking energy: -573.535 Base-Backbone interact. energy: -1.922 local terms energy: -616.722960 where: bonds (distance) C4'-P energy: -98.223 bonds (distance) P-C4' energy: -124.964 flat angles C4'-P-C4' energy: -142.461 flat angles P-C4'-P energy: -73.600 tors. eta vs tors. theta energy: -177.475 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1895.831064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.831064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.565348 (E_RNA) where: Base-Base interactions energy: -1305.621 where: short stacking energy: -553.546 Base-Backbone interact. energy: -2.085 local terms energy: -596.860304 where: bonds (distance) C4'-P energy: -106.390 bonds (distance) P-C4' energy: -92.583 flat angles C4'-P-C4' energy: -132.096 flat angles P-C4'-P energy: -91.332 tors. eta vs tors. theta energy: -174.459 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1821.444208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.025356 (E_RNA) where: Base-Base interactions energy: -1242.096 where: short stacking energy: -546.311 Base-Backbone interact. energy: -1.749 local terms energy: -581.180171 where: bonds (distance) C4'-P energy: -97.868 bonds (distance) P-C4' energy: -107.060 flat angles C4'-P-C4' energy: -119.803 flat angles P-C4'-P energy: -83.556 tors. eta vs tors. theta energy: -172.893 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1740.056694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.056694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.135690 (E_RNA) where: Base-Base interactions energy: -1224.938 where: short stacking energy: -511.370 Base-Backbone interact. energy: -2.830 local terms energy: -517.367743 where: bonds (distance) C4'-P energy: -99.082 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -105.175 flat angles P-C4'-P energy: -74.767 tors. eta vs tors. theta energy: -145.641 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1646.809812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.809812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.330627 (E_RNA) where: Base-Base interactions energy: -1131.313 where: short stacking energy: -452.430 Base-Backbone interact. energy: -2.333 local terms energy: -516.684678 where: bonds (distance) C4'-P energy: -102.235 bonds (distance) P-C4' energy: -99.189 flat angles C4'-P-C4' energy: -113.194 flat angles P-C4'-P energy: -78.415 tors. eta vs tors. theta energy: -123.651 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1612.303504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.303504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.891953 (E_RNA) where: Base-Base interactions energy: -1102.835 where: short stacking energy: -451.244 Base-Backbone interact. energy: -2.782 local terms energy: -511.274893 where: bonds (distance) C4'-P energy: -101.011 bonds (distance) P-C4' energy: -86.523 flat angles C4'-P-C4' energy: -121.588 flat angles P-C4'-P energy: -61.445 tors. eta vs tors. theta energy: -140.708 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1524.820685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.820685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.144373 (E_RNA) where: Base-Base interactions energy: -1047.728 where: short stacking energy: -418.408 Base-Backbone interact. energy: 4.523 local terms energy: -487.939214 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -112.350 flat angles C4'-P-C4' energy: -113.853 flat angles P-C4'-P energy: -59.883 tors. eta vs tors. theta energy: -120.824 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2255.124153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.124153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.736010 (E_RNA) where: Base-Base interactions energy: -1564.870 where: short stacking energy: -649.502 Base-Backbone interact. energy: -2.640 local terms energy: -691.225235 where: bonds (distance) C4'-P energy: -120.184 bonds (distance) P-C4' energy: -123.594 flat angles C4'-P-C4' energy: -151.902 flat angles P-C4'-P energy: -91.982 tors. eta vs tors. theta energy: -203.563 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2165.234522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.234522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.326267 (E_RNA) where: Base-Base interactions energy: -1477.995 where: short stacking energy: -620.365 Base-Backbone interact. energy: -0.184 local terms energy: -690.146546 where: bonds (distance) C4'-P energy: -119.787 bonds (distance) P-C4' energy: -117.970 flat angles C4'-P-C4' energy: -148.216 flat angles P-C4'-P energy: -106.254 tors. eta vs tors. theta energy: -197.920 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2029.527583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.527583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.029270 (E_RNA) where: Base-Base interactions energy: -1412.700 where: short stacking energy: -571.013 Base-Backbone interact. energy: -0.005 local terms energy: -620.324142 where: bonds (distance) C4'-P energy: -107.511 bonds (distance) P-C4' energy: -118.295 flat angles C4'-P-C4' energy: -118.774 flat angles P-C4'-P energy: -86.990 tors. eta vs tors. theta energy: -188.754 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1966.915762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.915762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.659103 (E_RNA) where: Base-Base interactions energy: -1336.408 where: short stacking energy: -551.697 Base-Backbone interact. energy: -3.475 local terms energy: -630.775768 where: bonds (distance) C4'-P energy: -113.435 bonds (distance) P-C4' energy: -118.792 flat angles C4'-P-C4' energy: -135.297 flat angles P-C4'-P energy: -92.149 tors. eta vs tors. theta energy: -171.103 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1932.217731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.217731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.712389 (E_RNA) where: Base-Base interactions energy: -1330.546 where: short stacking energy: -561.527 Base-Backbone interact. energy: -2.342 local terms energy: -608.824806 where: bonds (distance) C4'-P energy: -104.324 bonds (distance) P-C4' energy: -106.675 flat angles C4'-P-C4' energy: -128.693 flat angles P-C4'-P energy: -97.391 tors. eta vs tors. theta energy: -171.743 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1836.809947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.809947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.864200 (E_RNA) where: Base-Base interactions energy: -1271.036 where: short stacking energy: -538.381 Base-Backbone interact. energy: -1.012 local terms energy: -567.816121 where: bonds (distance) C4'-P energy: -83.190 bonds (distance) P-C4' energy: -121.403 flat angles C4'-P-C4' energy: -118.466 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -177.396 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1757.507566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.507566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.864056 (E_RNA) where: Base-Base interactions energy: -1209.736 where: short stacking energy: -508.158 Base-Backbone interact. energy: -3.202 local terms energy: -549.926747 where: bonds (distance) C4'-P energy: -107.602 bonds (distance) P-C4' energy: -104.702 flat angles C4'-P-C4' energy: -117.803 flat angles P-C4'-P energy: -66.404 tors. eta vs tors. theta energy: -153.417 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1684.448888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.448888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.525901 (E_RNA) where: Base-Base interactions energy: -1138.750 where: short stacking energy: -457.268 Base-Backbone interact. energy: -3.559 local terms energy: -544.217419 where: bonds (distance) C4'-P energy: -97.675 bonds (distance) P-C4' energy: -106.998 flat angles C4'-P-C4' energy: -130.391 flat angles P-C4'-P energy: -69.990 tors. eta vs tors. theta energy: -139.162 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1588.096968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.096968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.650012 (E_RNA) where: Base-Base interactions energy: -1093.834 where: short stacking energy: -460.772 Base-Backbone interact. energy: -2.271 local terms energy: -497.544267 where: bonds (distance) C4'-P energy: -77.273 bonds (distance) P-C4' energy: -101.331 flat angles C4'-P-C4' energy: -123.011 flat angles P-C4'-P energy: -62.970 tors. eta vs tors. theta energy: -132.958 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1506.788144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.788144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.175248 (E_RNA) where: Base-Base interactions energy: -1017.904 where: short stacking energy: -433.532 Base-Backbone interact. energy: -2.024 local terms energy: -492.247477 where: bonds (distance) C4'-P energy: -81.391 bonds (distance) P-C4' energy: -87.747 flat angles C4'-P-C4' energy: -106.889 flat angles P-C4'-P energy: -82.666 tors. eta vs tors. theta energy: -133.555 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2240.963152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.963152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.698009 (E_RNA) where: Base-Base interactions energy: -1546.203 where: short stacking energy: -647.837 Base-Backbone interact. energy: -2.609 local terms energy: -693.885109 where: bonds (distance) C4'-P energy: -122.864 bonds (distance) P-C4' energy: -129.566 flat angles C4'-P-C4' energy: -150.022 flat angles P-C4'-P energy: -78.986 tors. eta vs tors. theta energy: -212.447 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2155.119765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.119765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.514561 (E_RNA) where: Base-Base interactions energy: -1496.973 where: short stacking energy: -605.650 Base-Backbone interact. energy: -1.717 local terms energy: -661.824812 where: bonds (distance) C4'-P energy: -120.139 bonds (distance) P-C4' energy: -117.706 flat angles C4'-P-C4' energy: -131.748 flat angles P-C4'-P energy: -94.440 tors. eta vs tors. theta energy: -197.793 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2021.961016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.961016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.984853 (E_RNA) where: Base-Base interactions energy: -1394.934 where: short stacking energy: -578.211 Base-Backbone interact. energy: -3.429 local terms energy: -626.621890 where: bonds (distance) C4'-P energy: -109.065 bonds (distance) P-C4' energy: -111.132 flat angles C4'-P-C4' energy: -130.408 flat angles P-C4'-P energy: -95.373 tors. eta vs tors. theta energy: -180.643 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1930.620494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.620494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.070138 (E_RNA) where: Base-Base interactions energy: -1313.586 where: short stacking energy: -557.747 Base-Backbone interact. energy: 2.042 local terms energy: -621.525300 where: bonds (distance) C4'-P energy: -115.522 bonds (distance) P-C4' energy: -104.641 flat angles C4'-P-C4' energy: -131.326 flat angles P-C4'-P energy: -91.828 tors. eta vs tors. theta energy: -178.208 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1910.873293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.873293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.231663 (E_RNA) where: Base-Base interactions energy: -1331.672 where: short stacking energy: -546.374 Base-Backbone interact. energy: -2.727 local terms energy: -585.832634 where: bonds (distance) C4'-P energy: -101.069 bonds (distance) P-C4' energy: -123.284 flat angles C4'-P-C4' energy: -103.459 flat angles P-C4'-P energy: -80.541 tors. eta vs tors. theta energy: -177.481 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: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1849.309059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.309059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.575683 (E_RNA) where: Base-Base interactions energy: -1264.983 where: short stacking energy: -523.612 Base-Backbone interact. energy: 0.914 local terms energy: -589.506483 where: bonds (distance) C4'-P energy: -113.919 bonds (distance) P-C4' energy: -103.794 flat angles C4'-P-C4' energy: -133.028 flat angles P-C4'-P energy: -79.177 tors. eta vs tors. theta energy: -159.588 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1740.948946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.948946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.648050 (E_RNA) where: Base-Base interactions energy: -1204.274 where: short stacking energy: -510.569 Base-Backbone interact. energy: -3.772 local terms energy: -539.602203 where: bonds (distance) C4'-P energy: -92.161 bonds (distance) P-C4' energy: -108.671 flat angles C4'-P-C4' energy: -109.722 flat angles P-C4'-P energy: -73.313 tors. eta vs tors. theta energy: -155.736 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1639.568537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.568537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.166735 (E_RNA) where: Base-Base interactions energy: -1098.289 where: short stacking energy: -466.800 Base-Backbone interact. energy: 0.776 local terms energy: -543.653598 where: bonds (distance) C4'-P energy: -98.725 bonds (distance) P-C4' energy: -110.576 flat angles C4'-P-C4' energy: -115.448 flat angles P-C4'-P energy: -79.797 tors. eta vs tors. theta energy: -139.107 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1536.392599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.392599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.433094 (E_RNA) where: Base-Base interactions energy: -1038.666 where: short stacking energy: -426.104 Base-Backbone interact. energy: -0.985 local terms energy: -500.782225 where: bonds (distance) C4'-P energy: -105.299 bonds (distance) P-C4' energy: -110.526 flat angles C4'-P-C4' energy: -114.598 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -119.587 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1492.311246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.311246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.593065 (E_RNA) where: Base-Base interactions energy: -1044.926 where: short stacking energy: -436.115 Base-Backbone interact. energy: -1.745 local terms energy: -451.922052 where: bonds (distance) C4'-P energy: -74.859 bonds (distance) P-C4' energy: -85.615 flat angles C4'-P-C4' energy: -110.321 flat angles P-C4'-P energy: -56.556 tors. eta vs tors. theta energy: -124.570 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2226.550981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.550981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.101485 (E_RNA) where: Base-Base interactions energy: -1537.630 where: short stacking energy: -654.146 Base-Backbone interact. energy: -2.881 local terms energy: -688.589702 where: bonds (distance) C4'-P energy: -123.056 bonds (distance) P-C4' energy: -129.550 flat angles C4'-P-C4' energy: -139.157 flat angles P-C4'-P energy: -89.951 tors. eta vs tors. theta energy: -206.876 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2177.864719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.864719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.788218 (E_RNA) where: Base-Base interactions energy: -1510.807 where: short stacking energy: -621.815 Base-Backbone interact. energy: -3.935 local terms energy: -665.046366 where: bonds (distance) C4'-P energy: -115.151 bonds (distance) P-C4' energy: -124.089 flat angles C4'-P-C4' energy: -134.297 flat angles P-C4'-P energy: -93.088 tors. eta vs tors. theta energy: -198.422 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2056.313462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.313462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.936379 (E_RNA) where: Base-Base interactions energy: -1394.248 where: short stacking energy: -550.659 Base-Backbone interact. energy: -1.640 local terms energy: -664.047545 where: bonds (distance) C4'-P energy: -130.029 bonds (distance) P-C4' energy: -100.591 flat angles C4'-P-C4' energy: -150.932 flat angles P-C4'-P energy: -91.530 tors. eta vs tors. theta energy: -190.964 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1956.915289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.915289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.454670 (E_RNA) where: Base-Base interactions energy: -1364.705 where: short stacking energy: -563.933 Base-Backbone interact. energy: -2.092 local terms energy: -593.657576 where: bonds (distance) C4'-P energy: -92.125 bonds (distance) P-C4' energy: -98.770 flat angles C4'-P-C4' energy: -136.303 flat angles P-C4'-P energy: -87.788 tors. eta vs tors. theta energy: -178.671 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1892.079520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.079520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.820577 (E_RNA) where: Base-Base interactions energy: -1313.189 where: short stacking energy: -544.073 Base-Backbone interact. energy: 2.379 local terms energy: -589.010214 where: bonds (distance) C4'-P energy: -93.902 bonds (distance) P-C4' energy: -101.833 flat angles C4'-P-C4' energy: -137.896 flat angles P-C4'-P energy: -92.986 tors. eta vs tors. theta energy: -162.393 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1840.215700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.215700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.435561 (E_RNA) where: Base-Base interactions energy: -1284.141 where: short stacking energy: -522.205 Base-Backbone interact. energy: -0.505 local terms energy: -557.789858 where: bonds (distance) C4'-P energy: -92.632 bonds (distance) P-C4' energy: -95.627 flat angles C4'-P-C4' energy: -127.037 flat angles P-C4'-P energy: -83.892 tors. eta vs tors. theta energy: -158.602 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1741.699884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.699884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.089440 (E_RNA) where: Base-Base interactions energy: -1178.492 where: short stacking energy: -487.076 Base-Backbone interact. energy: -2.374 local terms energy: -564.223148 where: bonds (distance) C4'-P energy: -98.530 bonds (distance) P-C4' energy: -98.802 flat angles C4'-P-C4' energy: -119.621 flat angles P-C4'-P energy: -95.436 tors. eta vs tors. theta energy: -151.834 Dist. restrs. and SS energy: 3.390 (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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1682.631331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.631331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.930366 (E_RNA) where: Base-Base interactions energy: -1152.310 where: short stacking energy: -483.692 Base-Backbone interact. energy: -1.973 local terms energy: -531.646846 where: bonds (distance) C4'-P energy: -89.739 bonds (distance) P-C4' energy: -106.955 flat angles C4'-P-C4' energy: -103.698 flat angles P-C4'-P energy: -76.430 tors. eta vs tors. theta energy: -154.825 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1611.525136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.525136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.952308 (E_RNA) where: Base-Base interactions energy: -1102.223 where: short stacking energy: -433.667 Base-Backbone interact. energy: -2.750 local terms energy: -511.979148 where: bonds (distance) C4'-P energy: -97.139 bonds (distance) P-C4' energy: -101.019 flat angles C4'-P-C4' energy: -114.294 flat angles P-C4'-P energy: -69.209 tors. eta vs tors. theta energy: -130.319 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1520.018308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.018308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.579558 (E_RNA) where: Base-Base interactions energy: -1040.808 where: short stacking energy: -433.511 Base-Backbone interact. energy: -2.215 local terms energy: -480.557159 where: bonds (distance) C4'-P energy: -97.870 bonds (distance) P-C4' energy: -107.102 flat angles C4'-P-C4' energy: -92.911 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -121.974 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2212.398801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.398801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.185374 (E_RNA) where: Base-Base interactions energy: -1535.553 where: short stacking energy: -624.110 Base-Backbone interact. energy: -1.116 local terms energy: -680.516443 where: bonds (distance) C4'-P energy: -123.401 bonds (distance) P-C4' energy: -130.341 flat angles C4'-P-C4' energy: -139.355 flat angles P-C4'-P energy: -90.422 tors. eta vs tors. theta energy: -196.997 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2215.106972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.106972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.655451 (E_RNA) where: Base-Base interactions energy: -1550.733 where: short stacking energy: -630.436 Base-Backbone interact. energy: 0.597 local terms energy: -667.519609 where: bonds (distance) C4'-P energy: -124.096 bonds (distance) P-C4' energy: -112.594 flat angles C4'-P-C4' energy: -137.639 flat angles P-C4'-P energy: -94.570 tors. eta vs tors. theta energy: -198.622 Dist. restrs. and SS energy: 2.548 (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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2059.229178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.229178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.034541 (E_RNA) where: Base-Base interactions energy: -1417.133 where: short stacking energy: -609.545 Base-Backbone interact. energy: -2.307 local terms energy: -643.594549 where: bonds (distance) C4'-P energy: -119.487 bonds (distance) P-C4' energy: -125.951 flat angles C4'-P-C4' energy: -126.324 flat angles P-C4'-P energy: -85.706 tors. eta vs tors. theta energy: -186.127 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1968.390590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.703459 (E_RNA) where: Base-Base interactions energy: -1355.969 where: short stacking energy: -569.593 Base-Backbone interact. energy: -3.254 local terms energy: -611.480655 where: bonds (distance) C4'-P energy: -110.409 bonds (distance) P-C4' energy: -116.685 flat angles C4'-P-C4' energy: -120.887 flat angles P-C4'-P energy: -85.420 tors. eta vs tors. theta energy: -178.079 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1951.392271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.392271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.266365 (E_RNA) where: Base-Base interactions energy: -1322.952 where: short stacking energy: -565.880 Base-Backbone interact. energy: -2.601 local terms energy: -634.713559 where: bonds (distance) C4'-P energy: -100.000 bonds (distance) P-C4' energy: -125.674 flat angles C4'-P-C4' energy: -128.964 flat angles P-C4'-P energy: -98.905 tors. eta vs tors. theta energy: -181.171 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1837.238664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.238664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.315142 (E_RNA) where: Base-Base interactions energy: -1230.741 where: short stacking energy: -511.371 Base-Backbone interact. energy: -1.833 local terms energy: -609.741203 where: bonds (distance) C4'-P energy: -116.248 bonds (distance) P-C4' energy: -109.319 flat angles C4'-P-C4' energy: -128.776 flat angles P-C4'-P energy: -90.461 tors. eta vs tors. theta energy: -164.937 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1809.929627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.929627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.499822 (E_RNA) where: Base-Base interactions energy: -1226.335 where: short stacking energy: -503.132 Base-Backbone interact. energy: -4.522 local terms energy: -584.642844 where: bonds (distance) C4'-P energy: -106.274 bonds (distance) P-C4' energy: -120.352 flat angles C4'-P-C4' energy: -115.341 flat angles P-C4'-P energy: -88.930 tors. eta vs tors. theta energy: -153.746 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1714.850999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.850999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.768731 (E_RNA) where: Base-Base interactions energy: -1163.206 where: short stacking energy: -469.019 Base-Backbone interact. energy: -0.243 local terms energy: -555.319899 where: bonds (distance) C4'-P energy: -84.985 bonds (distance) P-C4' energy: -121.318 flat angles C4'-P-C4' energy: -118.666 flat angles P-C4'-P energy: -85.966 tors. eta vs tors. theta energy: -144.385 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1604.392988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.392988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.332221 (E_RNA) where: Base-Base interactions energy: -1069.337 where: short stacking energy: -433.098 Base-Backbone interact. energy: -0.923 local terms energy: -538.072485 where: bonds (distance) C4'-P energy: -95.599 bonds (distance) P-C4' energy: -103.206 flat angles C4'-P-C4' energy: -124.671 flat angles P-C4'-P energy: -69.096 tors. eta vs tors. theta energy: -145.501 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1534.978384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.978384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.982767 (E_RNA) where: Base-Base interactions energy: -1055.071 where: short stacking energy: -458.498 Base-Backbone interact. energy: 2.293 local terms energy: -486.204637 where: bonds (distance) C4'-P energy: -89.586 bonds (distance) P-C4' energy: -94.042 flat angles C4'-P-C4' energy: -106.088 flat angles P-C4'-P energy: -67.275 tors. eta vs tors. theta energy: -129.214 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2191.917461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.917461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.698669 (E_RNA) where: Base-Base interactions energy: -1496.322 where: short stacking energy: -638.317 Base-Backbone interact. energy: -3.439 local terms energy: -695.938516 where: bonds (distance) C4'-P energy: -121.752 bonds (distance) P-C4' energy: -120.568 flat angles C4'-P-C4' energy: -145.516 flat angles P-C4'-P energy: -104.186 tors. eta vs tors. theta energy: -203.917 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2191.043239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.043239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.634518 (E_RNA) where: Base-Base interactions energy: -1540.522 where: short stacking energy: -622.674 Base-Backbone interact. energy: -0.623 local terms energy: -653.488884 where: bonds (distance) C4'-P energy: -108.538 bonds (distance) P-C4' energy: -108.383 flat angles C4'-P-C4' energy: -142.207 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -201.493 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2016.960831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.960831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.505567 (E_RNA) where: Base-Base interactions energy: -1378.143 where: short stacking energy: -585.411 Base-Backbone interact. energy: -0.128 local terms energy: -641.235221 where: bonds (distance) C4'-P energy: -124.642 bonds (distance) P-C4' energy: -117.586 flat angles C4'-P-C4' energy: -129.011 flat angles P-C4'-P energy: -89.060 tors. eta vs tors. theta energy: -180.937 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2008.994790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.994790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.708874 (E_RNA) where: Base-Base interactions energy: -1418.804 where: short stacking energy: -578.423 Base-Backbone interact. energy: 0.500 local terms energy: -594.405433 where: bonds (distance) C4'-P energy: -95.832 bonds (distance) P-C4' energy: -102.127 flat angles C4'-P-C4' energy: -134.465 flat angles P-C4'-P energy: -80.600 tors. eta vs tors. theta energy: -181.381 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1957.598737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.598737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.358348 (E_RNA) where: Base-Base interactions energy: -1332.062 where: short stacking energy: -583.577 Base-Backbone interact. energy: -1.188 local terms energy: -633.108184 where: bonds (distance) C4'-P energy: -113.667 bonds (distance) P-C4' energy: -94.567 flat angles C4'-P-C4' energy: -144.169 flat angles P-C4'-P energy: -89.055 tors. eta vs tors. theta energy: -191.651 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1830.680248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.680248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.072279 (E_RNA) where: Base-Base interactions energy: -1265.121 where: short stacking energy: -516.593 Base-Backbone interact. energy: -1.332 local terms energy: -566.619002 where: bonds (distance) C4'-P energy: -114.968 bonds (distance) P-C4' energy: -99.429 flat angles C4'-P-C4' energy: -109.640 flat angles P-C4'-P energy: -81.468 tors. eta vs tors. theta energy: -161.114 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1750.411159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.411159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.492954 (E_RNA) where: Base-Base interactions energy: -1187.012 where: short stacking energy: -476.519 Base-Backbone interact. energy: 3.509 local terms energy: -570.989878 where: bonds (distance) C4'-P energy: -110.183 bonds (distance) P-C4' energy: -111.087 flat angles C4'-P-C4' energy: -128.207 flat angles P-C4'-P energy: -75.701 tors. eta vs tors. theta energy: -145.813 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1691.496853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.496853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.145790 (E_RNA) where: Base-Base interactions energy: -1155.335 where: short stacking energy: -465.291 Base-Backbone interact. energy: -3.479 local terms energy: -537.331132 where: bonds (distance) C4'-P energy: -110.738 bonds (distance) P-C4' energy: -87.344 flat angles C4'-P-C4' energy: -120.697 flat angles P-C4'-P energy: -84.764 tors. eta vs tors. theta energy: -133.788 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1585.860677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.860677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.620421 (E_RNA) where: Base-Base interactions energy: -1077.617 where: short stacking energy: -437.384 Base-Backbone interact. energy: -0.608 local terms energy: -510.394910 where: bonds (distance) C4'-P energy: -120.481 bonds (distance) P-C4' energy: -105.042 flat angles C4'-P-C4' energy: -104.842 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -118.363 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: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1521.755178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.755178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.908520 (E_RNA) where: Base-Base interactions energy: -1057.424 where: short stacking energy: -432.830 Base-Backbone interact. energy: -3.335 local terms energy: -468.150102 where: bonds (distance) C4'-P energy: -100.908 bonds (distance) P-C4' energy: -91.603 flat angles C4'-P-C4' energy: -86.598 flat angles P-C4'-P energy: -68.542 tors. eta vs tors. theta energy: -120.499 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2261.127116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.127116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.532816 (E_RNA) where: Base-Base interactions energy: -1576.963 where: short stacking energy: -658.675 Base-Backbone interact. energy: -2.557 local terms energy: -683.012472 where: bonds (distance) C4'-P energy: -123.212 bonds (distance) P-C4' energy: -117.072 flat angles C4'-P-C4' energy: -134.514 flat angles P-C4'-P energy: -106.531 tors. eta vs tors. theta energy: -201.684 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2180.569682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.569682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.877200 (E_RNA) where: Base-Base interactions energy: -1492.058 where: short stacking energy: -620.583 Base-Backbone interact. energy: -3.626 local terms energy: -690.194124 where: bonds (distance) C4'-P energy: -136.804 bonds (distance) P-C4' energy: -121.687 flat angles C4'-P-C4' energy: -138.178 flat angles P-C4'-P energy: -93.207 tors. eta vs tors. theta energy: -200.318 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2065.103234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.103234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.289752 (E_RNA) where: Base-Base interactions energy: -1435.352 where: short stacking energy: -607.818 Base-Backbone interact. energy: -4.176 local terms energy: -628.761170 where: bonds (distance) C4'-P energy: -114.132 bonds (distance) P-C4' energy: -113.840 flat angles C4'-P-C4' energy: -130.557 flat angles P-C4'-P energy: -73.996 tors. eta vs tors. theta energy: -196.236 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1994.913283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.913283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.249396 (E_RNA) where: Base-Base interactions energy: -1359.427 where: short stacking energy: -573.636 Base-Backbone interact. energy: -2.178 local terms energy: -637.644717 where: bonds (distance) C4'-P energy: -104.543 bonds (distance) P-C4' energy: -125.285 flat angles C4'-P-C4' energy: -143.300 flat angles P-C4'-P energy: -86.892 tors. eta vs tors. theta energy: -177.625 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1909.789397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.789397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.946250 (E_RNA) where: Base-Base interactions energy: -1329.874 where: short stacking energy: -530.303 Base-Backbone interact. energy: 1.441 local terms energy: -594.513696 where: bonds (distance) C4'-P energy: -111.235 bonds (distance) P-C4' energy: -102.209 flat angles C4'-P-C4' energy: -125.101 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -169.069 Dist. restrs. and SS energy: 13.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1802.748039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.748039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.165601 (E_RNA) where: Base-Base interactions energy: -1232.296 where: short stacking energy: -513.600 Base-Backbone interact. energy: -1.784 local terms energy: -571.085251 where: bonds (distance) C4'-P energy: -111.355 bonds (distance) P-C4' energy: -107.837 flat angles C4'-P-C4' energy: -130.217 flat angles P-C4'-P energy: -72.480 tors. eta vs tors. theta energy: -149.196 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1723.506974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.506974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.708560 (E_RNA) where: Base-Base interactions energy: -1172.089 where: short stacking energy: -492.021 Base-Backbone interact. energy: 0.779 local terms energy: -555.398524 where: bonds (distance) C4'-P energy: -101.634 bonds (distance) P-C4' energy: -104.260 flat angles C4'-P-C4' energy: -122.377 flat angles P-C4'-P energy: -80.404 tors. eta vs tors. theta energy: -146.724 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1697.586004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.586004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.822462 (E_RNA) where: Base-Base interactions energy: -1144.899 where: short stacking energy: -481.057 Base-Backbone interact. energy: -1.442 local terms energy: -553.481246 where: bonds (distance) C4'-P energy: -93.408 bonds (distance) P-C4' energy: -112.064 flat angles C4'-P-C4' energy: -112.307 flat angles P-C4'-P energy: -81.885 tors. eta vs tors. theta energy: -153.817 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1606.194999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.194999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.576171 (E_RNA) where: Base-Base interactions energy: -1133.362 where: short stacking energy: -445.078 Base-Backbone interact. energy: -1.557 local terms energy: -473.657478 where: bonds (distance) C4'-P energy: -83.106 bonds (distance) P-C4' energy: -96.191 flat angles C4'-P-C4' energy: -115.972 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -120.335 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1516.822233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.822233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.733593 (E_RNA) where: Base-Base interactions energy: -1049.678 where: short stacking energy: -423.041 Base-Backbone interact. energy: 1.254 local terms energy: -473.310276 where: bonds (distance) C4'-P energy: -98.290 bonds (distance) P-C4' energy: -96.630 flat angles C4'-P-C4' energy: -91.324 flat angles P-C4'-P energy: -59.180 tors. eta vs tors. theta energy: -127.886 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2234.335430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.335430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.118824 (E_RNA) where: Base-Base interactions energy: -1536.438 where: short stacking energy: -614.450 Base-Backbone interact. energy: 0.658 local terms energy: -701.339311 where: bonds (distance) C4'-P energy: -128.905 bonds (distance) P-C4' energy: -125.873 flat angles C4'-P-C4' energy: -149.140 flat angles P-C4'-P energy: -96.055 tors. eta vs tors. theta energy: -201.366 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2160.366944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.366944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.541989 (E_RNA) where: Base-Base interactions energy: -1479.332 where: short stacking energy: -604.183 Base-Backbone interact. energy: -3.874 local terms energy: -680.336650 where: bonds (distance) C4'-P energy: -124.910 bonds (distance) P-C4' energy: -124.071 flat angles C4'-P-C4' energy: -143.918 flat angles P-C4'-P energy: -99.537 tors. eta vs tors. theta energy: -187.901 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2080.524338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.524338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.943855 (E_RNA) where: Base-Base interactions energy: -1436.141 where: short stacking energy: -611.592 Base-Backbone interact. energy: -5.795 local terms energy: -642.007254 where: bonds (distance) C4'-P energy: -116.479 bonds (distance) P-C4' energy: -115.119 flat angles C4'-P-C4' energy: -136.055 flat angles P-C4'-P energy: -83.753 tors. eta vs tors. theta energy: -190.602 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1994.853173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.853173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.562484 (E_RNA) where: Base-Base interactions energy: -1368.795 where: short stacking energy: -592.990 Base-Backbone interact. energy: -1.370 local terms energy: -634.397726 where: bonds (distance) C4'-P energy: -101.013 bonds (distance) P-C4' energy: -117.735 flat angles C4'-P-C4' energy: -139.170 flat angles P-C4'-P energy: -96.044 tors. eta vs tors. theta energy: -180.436 Dist. restrs. and SS energy: 9.709 (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: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1929.857074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.857074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.438511 (E_RNA) where: Base-Base interactions energy: -1335.274 where: short stacking energy: -561.559 Base-Backbone interact. energy: 0.907 local terms energy: -599.070818 where: bonds (distance) C4'-P energy: -107.820 bonds (distance) P-C4' energy: -102.185 flat angles C4'-P-C4' energy: -121.561 flat angles P-C4'-P energy: -96.134 tors. eta vs tors. theta energy: -171.371 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1799.585716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.585716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.186946 (E_RNA) where: Base-Base interactions energy: -1219.831 where: short stacking energy: -527.348 Base-Backbone interact. energy: -2.407 local terms energy: -579.948340 where: bonds (distance) C4'-P energy: -110.465 bonds (distance) P-C4' energy: -91.030 flat angles C4'-P-C4' energy: -128.551 flat angles P-C4'-P energy: -80.333 tors. eta vs tors. theta energy: -169.569 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1702.832150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.832150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.759738 (E_RNA) where: Base-Base interactions energy: -1157.370 where: short stacking energy: -492.085 Base-Backbone interact. energy: -2.964 local terms energy: -547.425841 where: bonds (distance) C4'-P energy: -104.754 bonds (distance) P-C4' energy: -107.547 flat angles C4'-P-C4' energy: -136.443 flat angles P-C4'-P energy: -65.468 tors. eta vs tors. theta energy: -133.213 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1679.062482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.062482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.235731 (E_RNA) where: Base-Base interactions energy: -1150.301 where: short stacking energy: -462.497 Base-Backbone interact. energy: 1.472 local terms energy: -537.406164 where: bonds (distance) C4'-P energy: -107.274 bonds (distance) P-C4' energy: -95.956 flat angles C4'-P-C4' energy: -113.416 flat angles P-C4'-P energy: -80.947 tors. eta vs tors. theta energy: -139.813 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1573.498132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.498132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.267895 (E_RNA) where: Base-Base interactions energy: -1104.739 where: short stacking energy: -442.344 Base-Backbone interact. energy: -2.517 local terms energy: -469.011039 where: bonds (distance) C4'-P energy: -94.954 bonds (distance) P-C4' energy: -93.532 flat angles C4'-P-C4' energy: -95.320 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -119.777 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1509.259566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.259566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.191279 (E_RNA) where: Base-Base interactions energy: -1024.504 where: short stacking energy: -415.024 Base-Backbone interact. energy: 0.928 local terms energy: -490.615367 where: bonds (distance) C4'-P energy: -103.225 bonds (distance) P-C4' energy: -85.791 flat angles C4'-P-C4' energy: -104.382 flat angles P-C4'-P energy: -73.849 tors. eta vs tors. theta energy: -123.368 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2247.817412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.817412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.690026 (E_RNA) where: Base-Base interactions energy: -1520.844 where: short stacking energy: -621.087 Base-Backbone interact. energy: -1.434 local terms energy: -729.412206 where: bonds (distance) C4'-P energy: -140.112 bonds (distance) P-C4' energy: -125.690 flat angles C4'-P-C4' energy: -155.613 flat angles P-C4'-P energy: -94.688 tors. eta vs tors. theta energy: -213.310 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2152.042447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.042447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.416791 (E_RNA) where: Base-Base interactions energy: -1485.873 where: short stacking energy: -601.481 Base-Backbone interact. energy: -2.119 local terms energy: -667.424719 where: bonds (distance) C4'-P energy: -120.886 bonds (distance) P-C4' energy: -119.987 flat angles C4'-P-C4' energy: -136.231 flat angles P-C4'-P energy: -107.665 tors. eta vs tors. theta energy: -182.656 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2076.383370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.383370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.812366 (E_RNA) where: Base-Base interactions energy: -1421.269 where: short stacking energy: -587.390 Base-Backbone interact. energy: 2.135 local terms energy: -662.677719 where: bonds (distance) C4'-P energy: -127.554 bonds (distance) P-C4' energy: -121.385 flat angles C4'-P-C4' energy: -140.635 flat angles P-C4'-P energy: -87.829 tors. eta vs tors. theta energy: -185.275 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2022.221853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.221853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.591435 (E_RNA) where: Base-Base interactions energy: -1368.553 where: short stacking energy: -572.770 Base-Backbone interact. energy: 1.814 local terms energy: -663.852619 where: bonds (distance) C4'-P energy: -128.984 bonds (distance) P-C4' energy: -123.519 flat angles C4'-P-C4' energy: -121.017 flat angles P-C4'-P energy: -105.635 tors. eta vs tors. theta energy: -184.697 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1911.637126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.637126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.057900 (E_RNA) where: Base-Base interactions energy: -1306.202 where: short stacking energy: -548.876 Base-Backbone interact. energy: -0.660 local terms energy: -608.195904 where: bonds (distance) C4'-P energy: -107.002 bonds (distance) P-C4' energy: -121.725 flat angles C4'-P-C4' energy: -134.399 flat angles P-C4'-P energy: -70.456 tors. eta vs tors. theta energy: -174.614 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1796.531841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.531841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.323801 (E_RNA) where: Base-Base interactions energy: -1227.149 where: short stacking energy: -505.416 Base-Backbone interact. energy: -2.923 local terms energy: -571.252097 where: bonds (distance) C4'-P energy: -103.418 bonds (distance) P-C4' energy: -105.945 flat angles C4'-P-C4' energy: -125.099 flat angles P-C4'-P energy: -90.304 tors. eta vs tors. theta energy: -146.486 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1709.542652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.542652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.524957 (E_RNA) where: Base-Base interactions energy: -1154.907 where: short stacking energy: -488.277 Base-Backbone interact. energy: 0.261 local terms energy: -559.878753 where: bonds (distance) C4'-P energy: -104.166 bonds (distance) P-C4' energy: -111.234 flat angles C4'-P-C4' energy: -118.403 flat angles P-C4'-P energy: -79.151 tors. eta vs tors. theta energy: -146.925 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1709.359092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.359092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.743222 (E_RNA) where: Base-Base interactions energy: -1168.071 where: short stacking energy: -476.748 Base-Backbone interact. energy: -2.387 local terms energy: -542.285624 where: bonds (distance) C4'-P energy: -110.504 bonds (distance) P-C4' energy: -97.886 flat angles C4'-P-C4' energy: -115.168 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -147.508 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1542.080019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.080019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.111837 (E_RNA) where: Base-Base interactions energy: -1065.905 where: short stacking energy: -438.271 Base-Backbone interact. energy: -1.809 local terms energy: -479.397660 where: bonds (distance) C4'-P energy: -99.769 bonds (distance) P-C4' energy: -91.996 flat angles C4'-P-C4' energy: -110.781 flat angles P-C4'-P energy: -63.156 tors. eta vs tors. theta energy: -113.695 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1499.195276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.195276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.914525 (E_RNA) where: Base-Base interactions energy: -1023.723 where: short stacking energy: -422.841 Base-Backbone interact. energy: 0.275 local terms energy: -480.466644 where: bonds (distance) C4'-P energy: -79.328 bonds (distance) P-C4' energy: -102.773 flat angles C4'-P-C4' energy: -100.984 flat angles P-C4'-P energy: -73.670 tors. eta vs tors. theta energy: -123.711 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2248.178026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.178026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.423862 (E_RNA) where: Base-Base interactions energy: -1574.222 where: short stacking energy: -654.625 Base-Backbone interact. energy: -0.638 local terms energy: -675.563481 where: bonds (distance) C4'-P energy: -108.722 bonds (distance) P-C4' energy: -120.261 flat angles C4'-P-C4' energy: -142.232 flat angles P-C4'-P energy: -99.515 tors. eta vs tors. theta energy: -204.833 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2160.218580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.218580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.265200 (E_RNA) where: Base-Base interactions energy: -1509.617 where: short stacking energy: -599.699 Base-Backbone interact. energy: -2.309 local terms energy: -651.339285 where: bonds (distance) C4'-P energy: -122.318 bonds (distance) P-C4' energy: -108.866 flat angles C4'-P-C4' energy: -140.130 flat angles P-C4'-P energy: -78.103 tors. eta vs tors. theta energy: -201.923 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2072.834971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.834971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.049891 (E_RNA) where: Base-Base interactions energy: -1436.677 where: short stacking energy: -599.322 Base-Backbone interact. energy: -1.537 local terms energy: -639.835754 where: bonds (distance) C4'-P energy: -103.386 bonds (distance) P-C4' energy: -118.258 flat angles C4'-P-C4' energy: -139.055 flat angles P-C4'-P energy: -96.598 tors. eta vs tors. theta energy: -182.539 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2008.621495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.621495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.801348 (E_RNA) where: Base-Base interactions energy: -1411.429 where: short stacking energy: -586.550 Base-Backbone interact. energy: 0.020 local terms energy: -607.391899 where: bonds (distance) C4'-P energy: -112.362 bonds (distance) P-C4' energy: -106.350 flat angles C4'-P-C4' energy: -126.261 flat angles P-C4'-P energy: -81.360 tors. eta vs tors. theta energy: -181.059 Dist. restrs. and SS energy: 10.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1942.160227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.160227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.932736 (E_RNA) where: Base-Base interactions energy: -1330.410 where: short stacking energy: -576.402 Base-Backbone interact. energy: -0.922 local terms energy: -612.600821 where: bonds (distance) C4'-P energy: -113.425 bonds (distance) P-C4' energy: -98.347 flat angles C4'-P-C4' energy: -133.560 flat angles P-C4'-P energy: -93.047 tors. eta vs tors. theta energy: -174.221 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1872.395131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.395131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.755549 (E_RNA) where: Base-Base interactions energy: -1286.180 where: short stacking energy: -548.796 Base-Backbone interact. energy: -0.389 local terms energy: -590.186677 where: bonds (distance) C4'-P energy: -112.957 bonds (distance) P-C4' energy: -99.021 flat angles C4'-P-C4' energy: -121.168 flat angles P-C4'-P energy: -86.473 tors. eta vs tors. theta energy: -170.568 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1757.427341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.427341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.967099 (E_RNA) where: Base-Base interactions energy: -1183.326 where: short stacking energy: -492.240 Base-Backbone interact. energy: -2.417 local terms energy: -573.223928 where: bonds (distance) C4'-P energy: -104.317 bonds (distance) P-C4' energy: -104.612 flat angles C4'-P-C4' energy: -126.527 flat angles P-C4'-P energy: -81.239 tors. eta vs tors. theta energy: -156.529 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1705.289496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.289496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.766608 (E_RNA) where: Base-Base interactions energy: -1138.070 where: short stacking energy: -477.962 Base-Backbone interact. energy: -3.149 local terms energy: -566.547523 where: bonds (distance) C4'-P energy: -101.973 bonds (distance) P-C4' energy: -122.505 flat angles C4'-P-C4' energy: -121.292 flat angles P-C4'-P energy: -73.073 tors. eta vs tors. theta energy: -147.705 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1554.849580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.849580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.401710 (E_RNA) where: Base-Base interactions energy: -1084.012 where: short stacking energy: -439.139 Base-Backbone interact. energy: -2.422 local terms energy: -472.967508 where: bonds (distance) C4'-P energy: -86.460 bonds (distance) P-C4' energy: -95.904 flat angles C4'-P-C4' energy: -98.906 flat angles P-C4'-P energy: -69.873 tors. eta vs tors. theta energy: -121.824 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1487.629184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.629184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.235267 (E_RNA) where: Base-Base interactions energy: -1048.484 where: short stacking energy: -411.665 Base-Backbone interact. energy: 1.422 local terms energy: -444.172625 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -87.105 flat angles C4'-P-C4' energy: -103.158 flat angles P-C4'-P energy: -72.836 tors. eta vs tors. theta energy: -111.904 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2245.082531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.082531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.685909 (E_RNA) where: Base-Base interactions energy: -1540.867 where: short stacking energy: -625.823 Base-Backbone interact. energy: -2.245 local terms energy: -706.573444 where: bonds (distance) C4'-P energy: -134.242 bonds (distance) P-C4' energy: -116.513 flat angles C4'-P-C4' energy: -141.524 flat angles P-C4'-P energy: -108.134 tors. eta vs tors. theta energy: -206.160 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2154.296023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.296023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.494295 (E_RNA) where: Base-Base interactions energy: -1494.394 where: short stacking energy: -600.182 Base-Backbone interact. energy: -0.274 local terms energy: -663.826529 where: bonds (distance) C4'-P energy: -127.877 bonds (distance) P-C4' energy: -113.424 flat angles C4'-P-C4' energy: -137.908 flat angles P-C4'-P energy: -93.509 tors. eta vs tors. theta energy: -191.109 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2076.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.275105 (E_RNA) where: Base-Base interactions energy: -1414.734 where: short stacking energy: -609.496 Base-Backbone interact. energy: -3.559 local terms energy: -661.982233 where: bonds (distance) C4'-P energy: -126.195 bonds (distance) P-C4' energy: -122.632 flat angles C4'-P-C4' energy: -124.782 flat angles P-C4'-P energy: -90.588 tors. eta vs tors. theta energy: -197.786 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1991.446712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.446712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.354773 (E_RNA) where: Base-Base interactions energy: -1379.080 where: short stacking energy: -558.061 Base-Backbone interact. energy: -0.771 local terms energy: -620.504111 where: bonds (distance) C4'-P energy: -100.947 bonds (distance) P-C4' energy: -121.590 flat angles C4'-P-C4' energy: -134.436 flat angles P-C4'-P energy: -77.733 tors. eta vs tors. theta energy: -185.798 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1872.795355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.795355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.066353 (E_RNA) where: Base-Base interactions energy: -1296.700 where: short stacking energy: -544.784 Base-Backbone interact. energy: -0.119 local terms energy: -581.247903 where: bonds (distance) C4'-P energy: -94.611 bonds (distance) P-C4' energy: -107.499 flat angles C4'-P-C4' energy: -131.615 flat angles P-C4'-P energy: -85.673 tors. eta vs tors. theta energy: -161.851 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1795.250454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.250454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.493415 (E_RNA) where: Base-Base interactions energy: -1247.395 where: short stacking energy: -505.037 Base-Backbone interact. energy: -0.566 local terms energy: -550.532295 where: bonds (distance) C4'-P energy: -104.685 bonds (distance) P-C4' energy: -94.005 flat angles C4'-P-C4' energy: -113.603 flat angles P-C4'-P energy: -77.291 tors. eta vs tors. theta energy: -160.949 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1719.716892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.716892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.671097 (E_RNA) where: Base-Base interactions energy: -1142.722 where: short stacking energy: -478.650 Base-Backbone interact. energy: -1.461 local terms energy: -579.487894 where: bonds (distance) C4'-P energy: -111.308 bonds (distance) P-C4' energy: -117.168 flat angles C4'-P-C4' energy: -117.122 flat angles P-C4'-P energy: -81.219 tors. eta vs tors. theta energy: -152.672 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1704.187607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.187607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.339330 (E_RNA) where: Base-Base interactions energy: -1181.136 where: short stacking energy: -501.370 Base-Backbone interact. energy: -0.693 local terms energy: -525.510610 where: bonds (distance) C4'-P energy: -98.282 bonds (distance) P-C4' energy: -86.015 flat angles C4'-P-C4' energy: -117.466 flat angles P-C4'-P energy: -71.660 tors. eta vs tors. theta energy: -152.087 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1578.998863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.998863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.475833 (E_RNA) where: Base-Base interactions energy: -1073.400 where: short stacking energy: -444.913 Base-Backbone interact. energy: 0.518 local terms energy: -511.593397 where: bonds (distance) C4'-P energy: -83.552 bonds (distance) P-C4' energy: -103.114 flat angles C4'-P-C4' energy: -117.990 flat angles P-C4'-P energy: -76.097 tors. eta vs tors. theta energy: -130.840 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1544.086373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.086373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.201693 (E_RNA) where: Base-Base interactions energy: -1051.651 where: short stacking energy: -436.301 Base-Backbone interact. energy: 1.860 local terms energy: -497.410406 where: bonds (distance) C4'-P energy: -93.698 bonds (distance) P-C4' energy: -94.465 flat angles C4'-P-C4' energy: -111.599 flat angles P-C4'-P energy: -68.445 tors. eta vs tors. theta energy: -129.203 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2248.467909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.467909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.402684 (E_RNA) where: Base-Base interactions energy: -1575.425 where: short stacking energy: -643.170 Base-Backbone interact. energy: -3.409 local terms energy: -672.567875 where: bonds (distance) C4'-P energy: -123.587 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -138.151 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -202.042 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2141.721572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.721572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.302260 (E_RNA) where: Base-Base interactions energy: -1509.844 where: short stacking energy: -621.434 Base-Backbone interact. energy: -0.615 local terms energy: -636.843402 where: bonds (distance) C4'-P energy: -105.609 bonds (distance) P-C4' energy: -110.591 flat angles C4'-P-C4' energy: -135.013 flat angles P-C4'-P energy: -98.294 tors. eta vs tors. theta energy: -187.337 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2038.403402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.403402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.019248 (E_RNA) where: Base-Base interactions energy: -1397.569 where: short stacking energy: -580.644 Base-Backbone interact. energy: -4.890 local terms energy: -638.560964 where: bonds (distance) C4'-P energy: -112.151 bonds (distance) P-C4' energy: -122.561 flat angles C4'-P-C4' energy: -130.026 flat angles P-C4'-P energy: -89.170 tors. eta vs tors. theta energy: -184.653 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2025.093018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.093018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.861182 (E_RNA) where: Base-Base interactions energy: -1406.233 where: short stacking energy: -601.073 Base-Backbone interact. energy: 0.746 local terms energy: -629.373793 where: bonds (distance) C4'-P energy: -114.128 bonds (distance) P-C4' energy: -113.223 flat angles C4'-P-C4' energy: -135.667 flat angles P-C4'-P energy: -91.772 tors. eta vs tors. theta energy: -174.584 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1823.973075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.973075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.319874 (E_RNA) where: Base-Base interactions energy: -1248.880 where: short stacking energy: -502.465 Base-Backbone interact. energy: 0.935 local terms energy: -584.375475 where: bonds (distance) C4'-P energy: -111.375 bonds (distance) P-C4' energy: -113.511 flat angles C4'-P-C4' energy: -121.944 flat angles P-C4'-P energy: -80.461 tors. eta vs tors. theta energy: -157.085 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1800.204160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.204160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.950426 (E_RNA) where: Base-Base interactions energy: -1235.549 where: short stacking energy: -537.558 Base-Backbone interact. energy: -1.190 local terms energy: -566.211678 where: bonds (distance) C4'-P energy: -88.661 bonds (distance) P-C4' energy: -125.777 flat angles C4'-P-C4' energy: -112.822 flat angles P-C4'-P energy: -82.225 tors. eta vs tors. theta energy: -156.728 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1717.127119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.127119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.812298 (E_RNA) where: Base-Base interactions energy: -1155.025 where: short stacking energy: -477.362 Base-Backbone interact. energy: -0.951 local terms energy: -565.836113 where: bonds (distance) C4'-P energy: -106.996 bonds (distance) P-C4' energy: -97.662 flat angles C4'-P-C4' energy: -118.631 flat angles P-C4'-P energy: -88.466 tors. eta vs tors. theta energy: -154.082 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1684.253716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.253716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.123778 (E_RNA) where: Base-Base interactions energy: -1154.877 where: short stacking energy: -501.788 Base-Backbone interact. energy: -2.305 local terms energy: -530.942343 where: bonds (distance) C4'-P energy: -92.756 bonds (distance) P-C4' energy: -102.052 flat angles C4'-P-C4' energy: -122.374 flat angles P-C4'-P energy: -59.077 tors. eta vs tors. theta energy: -154.682 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1550.415750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.415750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.175190 (E_RNA) where: Base-Base interactions energy: -1059.355 where: short stacking energy: -425.605 Base-Backbone interact. energy: 4.553 local terms energy: -499.373458 where: bonds (distance) C4'-P energy: -89.420 bonds (distance) P-C4' energy: -101.629 flat angles C4'-P-C4' energy: -110.585 flat angles P-C4'-P energy: -73.007 tors. eta vs tors. theta energy: -124.732 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1507.264614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.264614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.815471 (E_RNA) where: Base-Base interactions energy: -1021.857 where: short stacking energy: -448.856 Base-Backbone interact. energy: -1.775 local terms energy: -490.182893 where: bonds (distance) C4'-P energy: -95.880 bonds (distance) P-C4' energy: -87.223 flat angles C4'-P-C4' energy: -93.512 flat angles P-C4'-P energy: -80.056 tors. eta vs tors. theta energy: -133.512 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2263.688289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.688289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.788565 (E_RNA) where: Base-Base interactions energy: -1571.619 where: short stacking energy: -653.974 Base-Backbone interact. energy: 0.324 local terms energy: -695.492923 where: bonds (distance) C4'-P energy: -113.404 bonds (distance) P-C4' energy: -130.177 flat angles C4'-P-C4' energy: -143.281 flat angles P-C4'-P energy: -102.535 tors. eta vs tors. theta energy: -206.097 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2133.723355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.723355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.977905 (E_RNA) where: Base-Base interactions energy: -1454.535 where: short stacking energy: -592.054 Base-Backbone interact. energy: -4.588 local terms energy: -677.855267 where: bonds (distance) C4'-P energy: -131.305 bonds (distance) P-C4' energy: -115.701 flat angles C4'-P-C4' energy: -139.874 flat angles P-C4'-P energy: -95.856 tors. eta vs tors. theta energy: -195.119 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2061.408258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.408258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.901917 (E_RNA) where: Base-Base interactions energy: -1443.546 where: short stacking energy: -581.447 Base-Backbone interact. energy: -1.287 local terms energy: -624.068845 where: bonds (distance) C4'-P energy: -114.115 bonds (distance) P-C4' energy: -119.913 flat angles C4'-P-C4' energy: -121.306 flat angles P-C4'-P energy: -92.043 tors. eta vs tors. theta energy: -176.692 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2048.581773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.581773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.610452 (E_RNA) where: Base-Base interactions energy: -1425.808 where: short stacking energy: -588.474 Base-Backbone interact. energy: -4.121 local terms energy: -621.681230 where: bonds (distance) C4'-P energy: -112.810 bonds (distance) P-C4' energy: -105.867 flat angles C4'-P-C4' energy: -131.887 flat angles P-C4'-P energy: -86.869 tors. eta vs tors. theta energy: -184.248 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1906.066770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.066770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.525503 (E_RNA) where: Base-Base interactions energy: -1310.146 where: short stacking energy: -535.491 Base-Backbone interact. energy: -1.352 local terms energy: -597.027511 where: bonds (distance) C4'-P energy: -102.482 bonds (distance) P-C4' energy: -121.974 flat angles C4'-P-C4' energy: -130.122 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -157.110 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1808.000985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.000985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.481874 (E_RNA) where: Base-Base interactions energy: -1228.403 where: short stacking energy: -494.719 Base-Backbone interact. energy: 0.219 local terms energy: -585.298034 where: bonds (distance) C4'-P energy: -117.108 bonds (distance) P-C4' energy: -120.039 flat angles C4'-P-C4' energy: -126.084 flat angles P-C4'-P energy: -64.887 tors. eta vs tors. theta energy: -157.179 Dist. restrs. and SS energy: 5.481 (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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1735.777553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.777553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.651153 (E_RNA) where: Base-Base interactions energy: -1183.861 where: short stacking energy: -485.121 Base-Backbone interact. energy: -3.441 local terms energy: -554.349738 where: bonds (distance) C4'-P energy: -101.040 bonds (distance) P-C4' energy: -92.339 flat angles C4'-P-C4' energy: -135.233 flat angles P-C4'-P energy: -79.972 tors. eta vs tors. theta energy: -145.765 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1722.762353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.762353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.038124 (E_RNA) where: Base-Base interactions energy: -1184.293 where: short stacking energy: -497.575 Base-Backbone interact. energy: -0.952 local terms energy: -541.793075 where: bonds (distance) C4'-P energy: -110.133 bonds (distance) P-C4' energy: -87.303 flat angles C4'-P-C4' energy: -107.147 flat angles P-C4'-P energy: -77.647 tors. eta vs tors. theta energy: -159.563 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1523.064281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.064281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.215928 (E_RNA) where: Base-Base interactions energy: -1036.872 where: short stacking energy: -436.875 Base-Backbone interact. energy: -2.101 local terms energy: -491.243752 where: bonds (distance) C4'-P energy: -97.707 bonds (distance) P-C4' energy: -86.810 flat angles C4'-P-C4' energy: -105.042 flat angles P-C4'-P energy: -66.315 tors. eta vs tors. theta energy: -135.369 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1551.029177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.029177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.608166 (E_RNA) where: Base-Base interactions energy: -1074.898 where: short stacking energy: -460.719 Base-Backbone interact. energy: 2.257 local terms energy: -482.967077 where: bonds (distance) C4'-P energy: -75.642 bonds (distance) P-C4' energy: -90.746 flat angles C4'-P-C4' energy: -107.844 flat angles P-C4'-P energy: -71.865 tors. eta vs tors. theta energy: -136.870 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2271.324813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.324813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.073574 (E_RNA) where: Base-Base interactions energy: -1587.547 where: short stacking energy: -641.698 Base-Backbone interact. energy: -0.807 local terms energy: -685.719622 where: bonds (distance) C4'-P energy: -133.058 bonds (distance) P-C4' energy: -115.289 flat angles C4'-P-C4' energy: -145.135 flat angles P-C4'-P energy: -94.578 tors. eta vs tors. theta energy: -197.659 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2123.997419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.997419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.037218 (E_RNA) where: Base-Base interactions energy: -1457.555 where: short stacking energy: -601.272 Base-Backbone interact. energy: -1.145 local terms energy: -667.337827 where: bonds (distance) C4'-P energy: -128.647 bonds (distance) P-C4' energy: -120.675 flat angles C4'-P-C4' energy: -132.543 flat angles P-C4'-P energy: -95.685 tors. eta vs tors. theta energy: -189.788 Dist. restrs. and SS energy: 2.040 (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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2066.895309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.895309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.261792 (E_RNA) where: Base-Base interactions energy: -1455.099 where: short stacking energy: -610.741 Base-Backbone interact. energy: -0.022 local terms energy: -619.141049 where: bonds (distance) C4'-P energy: -109.017 bonds (distance) P-C4' energy: -117.282 flat angles C4'-P-C4' energy: -120.625 flat angles P-C4'-P energy: -87.335 tors. eta vs tors. theta energy: -184.881 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2014.434962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.434962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.414496 (E_RNA) where: Base-Base interactions energy: -1377.164 where: short stacking energy: -582.033 Base-Backbone interact. energy: 2.132 local terms energy: -641.381959 where: bonds (distance) C4'-P energy: -112.928 bonds (distance) P-C4' energy: -122.068 flat angles C4'-P-C4' energy: -133.641 flat angles P-C4'-P energy: -86.144 tors. eta vs tors. theta energy: -186.601 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1910.777451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.777451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.775428 (E_RNA) where: Base-Base interactions energy: -1300.181 where: short stacking energy: -543.412 Base-Backbone interact. energy: -0.601 local terms energy: -612.993574 where: bonds (distance) C4'-P energy: -109.367 bonds (distance) P-C4' energy: -121.933 flat angles C4'-P-C4' energy: -126.637 flat angles P-C4'-P energy: -85.918 tors. eta vs tors. theta energy: -169.138 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1796.925247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.925247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.956819 (E_RNA) where: Base-Base interactions energy: -1256.508 where: short stacking energy: -528.162 Base-Backbone interact. energy: 0.912 local terms energy: -546.359966 where: bonds (distance) C4'-P energy: -104.677 bonds (distance) P-C4' energy: -87.837 flat angles C4'-P-C4' energy: -124.515 flat angles P-C4'-P energy: -82.969 tors. eta vs tors. theta energy: -146.362 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1691.548785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.548785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.262201 (E_RNA) where: Base-Base interactions energy: -1180.887 where: short stacking energy: -497.615 Base-Backbone interact. energy: -3.557 local terms energy: -511.818254 where: bonds (distance) C4'-P energy: -82.879 bonds (distance) P-C4' energy: -93.287 flat angles C4'-P-C4' energy: -119.289 flat angles P-C4'-P energy: -72.221 tors. eta vs tors. theta energy: -144.143 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1683.917343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.917343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.561602 (E_RNA) where: Base-Base interactions energy: -1147.387 where: short stacking energy: -473.296 Base-Backbone interact. energy: -1.767 local terms energy: -538.407757 where: bonds (distance) C4'-P energy: -107.520 bonds (distance) P-C4' energy: -105.465 flat angles C4'-P-C4' energy: -116.743 flat angles P-C4'-P energy: -65.860 tors. eta vs tors. theta energy: -142.820 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1604.584045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.584045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.302449 (E_RNA) where: Base-Base interactions energy: -1074.597 where: short stacking energy: -445.997 Base-Backbone interact. energy: 4.204 local terms energy: -539.909015 where: bonds (distance) C4'-P energy: -77.579 bonds (distance) P-C4' energy: -115.573 flat angles C4'-P-C4' energy: -126.661 flat angles P-C4'-P energy: -76.729 tors. eta vs tors. theta energy: -143.367 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1556.660721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.660721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.794508 (E_RNA) where: Base-Base interactions energy: -1078.161 where: short stacking energy: -453.606 Base-Backbone interact. energy: -0.415 local terms energy: -481.218540 where: bonds (distance) C4'-P energy: -81.971 bonds (distance) P-C4' energy: -100.711 flat angles C4'-P-C4' energy: -114.434 flat angles P-C4'-P energy: -64.209 tors. eta vs tors. theta energy: -119.894 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2262.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.668843 (E_RNA) where: Base-Base interactions energy: -1573.130 where: short stacking energy: -637.017 Base-Backbone interact. energy: -1.704 local terms energy: -689.834457 where: bonds (distance) C4'-P energy: -120.864 bonds (distance) P-C4' energy: -118.034 flat angles C4'-P-C4' energy: -151.145 flat angles P-C4'-P energy: -96.821 tors. eta vs tors. theta energy: -202.971 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2156.972922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.972922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.041692 (E_RNA) where: Base-Base interactions energy: -1491.983 where: short stacking energy: -617.297 Base-Backbone interact. energy: 1.717 local terms energy: -668.776566 where: bonds (distance) C4'-P energy: -126.955 bonds (distance) P-C4' energy: -113.295 flat angles C4'-P-C4' energy: -152.470 flat angles P-C4'-P energy: -82.429 tors. eta vs tors. theta energy: -193.627 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2046.492983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.492983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.680827 (E_RNA) where: Base-Base interactions energy: -1428.943 where: short stacking energy: -604.655 Base-Backbone interact. energy: 0.516 local terms energy: -625.253933 where: bonds (distance) C4'-P energy: -102.667 bonds (distance) P-C4' energy: -114.885 flat angles C4'-P-C4' energy: -128.963 flat angles P-C4'-P energy: -98.669 tors. eta vs tors. theta energy: -180.070 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2020.214170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.214170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.416539 (E_RNA) where: Base-Base interactions energy: -1423.253 where: short stacking energy: -579.826 Base-Backbone interact. energy: -1.092 local terms energy: -600.071631 where: bonds (distance) C4'-P energy: -101.453 bonds (distance) P-C4' energy: -86.954 flat angles C4'-P-C4' energy: -141.669 flat angles P-C4'-P energy: -81.722 tors. eta vs tors. theta energy: -188.273 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1872.773708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.773708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.073590 (E_RNA) where: Base-Base interactions energy: -1288.664 where: short stacking energy: -530.779 Base-Backbone interact. energy: -1.035 local terms energy: -586.375284 where: bonds (distance) C4'-P energy: -107.187 bonds (distance) P-C4' energy: -111.046 flat angles C4'-P-C4' energy: -126.474 flat angles P-C4'-P energy: -72.618 tors. eta vs tors. theta energy: -169.051 Dist. restrs. and SS energy: 3.300 (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: 152 Temperature: 1.150000 Total energy: -1805.765378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.765378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.865315 (E_RNA) where: Base-Base interactions energy: -1247.081 where: short stacking energy: -517.381 Base-Backbone interact. energy: -3.229 local terms energy: -558.555841 where: bonds (distance) C4'-P energy: -92.914 bonds (distance) P-C4' energy: -106.960 flat angles C4'-P-C4' energy: -117.543 flat angles P-C4'-P energy: -76.614 tors. eta vs tors. theta energy: -164.525 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1750.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.867232 (E_RNA) where: Base-Base interactions energy: -1231.977 where: short stacking energy: -503.486 Base-Backbone interact. energy: -0.508 local terms energy: -521.382657 where: bonds (distance) C4'-P energy: -91.013 bonds (distance) P-C4' energy: -90.848 flat angles C4'-P-C4' energy: -123.354 flat angles P-C4'-P energy: -63.436 tors. eta vs tors. theta energy: -152.732 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1677.183395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.183395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.793549 (E_RNA) where: Base-Base interactions energy: -1171.550 where: short stacking energy: -496.810 Base-Backbone interact. energy: 0.368 local terms energy: -508.611561 where: bonds (distance) C4'-P energy: -84.193 bonds (distance) P-C4' energy: -87.058 flat angles C4'-P-C4' energy: -114.208 flat angles P-C4'-P energy: -71.033 tors. eta vs tors. theta energy: -152.120 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1525.830377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.830377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.927535 (E_RNA) where: Base-Base interactions energy: -1057.021 where: short stacking energy: -422.810 Base-Backbone interact. energy: 1.780 local terms energy: -478.686817 where: bonds (distance) C4'-P energy: -98.848 bonds (distance) P-C4' energy: -80.017 flat angles C4'-P-C4' energy: -100.229 flat angles P-C4'-P energy: -74.795 tors. eta vs tors. theta energy: -124.798 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1527.256879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.256879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.855483 (E_RNA) where: Base-Base interactions energy: -1046.333 where: short stacking energy: -442.783 Base-Backbone interact. energy: -2.026 local terms energy: -485.496579 where: bonds (distance) C4'-P energy: -83.155 bonds (distance) P-C4' energy: -92.364 flat angles C4'-P-C4' energy: -110.644 flat angles P-C4'-P energy: -69.084 tors. eta vs tors. theta energy: -130.249 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2244.160281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.160281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.428599 (E_RNA) where: Base-Base interactions energy: -1565.360 where: short stacking energy: -653.307 Base-Backbone interact. energy: -2.588 local terms energy: -678.480700 where: bonds (distance) C4'-P energy: -115.820 bonds (distance) P-C4' energy: -119.386 flat angles C4'-P-C4' energy: -140.865 flat angles P-C4'-P energy: -102.233 tors. eta vs tors. theta energy: -200.177 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2152.312656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.312656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.208003 (E_RNA) where: Base-Base interactions energy: -1467.632 where: short stacking energy: -609.012 Base-Backbone interact. energy: -3.409 local terms energy: -684.166887 where: bonds (distance) C4'-P energy: -121.391 bonds (distance) P-C4' energy: -131.718 flat angles C4'-P-C4' energy: -142.547 flat angles P-C4'-P energy: -94.706 tors. eta vs tors. theta energy: -193.806 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2141.211497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.211497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.859263 (E_RNA) where: Base-Base interactions energy: -1473.960 where: short stacking energy: -622.819 Base-Backbone interact. energy: -1.659 local terms energy: -674.239854 where: bonds (distance) C4'-P energy: -118.171 bonds (distance) P-C4' energy: -127.741 flat angles C4'-P-C4' energy: -129.013 flat angles P-C4'-P energy: -100.538 tors. eta vs tors. theta energy: -198.777 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2038.664991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.664991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.880957 (E_RNA) where: Base-Base interactions energy: -1425.375 where: short stacking energy: -577.530 Base-Backbone interact. energy: -0.087 local terms energy: -616.418716 where: bonds (distance) C4'-P energy: -96.889 bonds (distance) P-C4' energy: -120.859 flat angles C4'-P-C4' energy: -128.993 flat angles P-C4'-P energy: -85.220 tors. eta vs tors. theta energy: -184.458 Dist. restrs. and SS energy: 3.216 (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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1893.616046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.616046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.003787 (E_RNA) where: Base-Base interactions energy: -1311.164 where: short stacking energy: -538.245 Base-Backbone interact. energy: -2.908 local terms energy: -582.931728 where: bonds (distance) C4'-P energy: -94.779 bonds (distance) P-C4' energy: -118.203 flat angles C4'-P-C4' energy: -122.589 flat angles P-C4'-P energy: -87.423 tors. eta vs tors. theta energy: -159.939 Dist. restrs. and SS energy: 3.388 (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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1893.566191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.566191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.771821 (E_RNA) where: Base-Base interactions energy: -1311.646 where: short stacking energy: -543.027 Base-Backbone interact. energy: 1.241 local terms energy: -585.366343 where: bonds (distance) C4'-P energy: -108.408 bonds (distance) P-C4' energy: -110.942 flat angles C4'-P-C4' energy: -117.671 flat angles P-C4'-P energy: -90.775 tors. eta vs tors. theta energy: -157.570 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1744.590706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.590706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.636227 (E_RNA) where: Base-Base interactions energy: -1168.886 where: short stacking energy: -486.402 Base-Backbone interact. energy: -2.447 local terms energy: -577.302561 where: bonds (distance) C4'-P energy: -101.310 bonds (distance) P-C4' energy: -115.508 flat angles C4'-P-C4' energy: -128.718 flat angles P-C4'-P energy: -79.063 tors. eta vs tors. theta energy: -152.705 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1675.130143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.130143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.299057 (E_RNA) where: Base-Base interactions energy: -1152.287 where: short stacking energy: -482.388 Base-Backbone interact. energy: -3.471 local terms energy: -522.541067 where: bonds (distance) C4'-P energy: -87.887 bonds (distance) P-C4' energy: -93.819 flat angles C4'-P-C4' energy: -126.789 flat angles P-C4'-P energy: -67.356 tors. eta vs tors. theta energy: -146.689 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1582.841486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.841486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.855397 (E_RNA) where: Base-Base interactions energy: -1092.488 where: short stacking energy: -459.355 Base-Backbone interact. energy: 0.466 local terms energy: -494.833930 where: bonds (distance) C4'-P energy: -101.856 bonds (distance) P-C4' energy: -86.161 flat angles C4'-P-C4' energy: -119.499 flat angles P-C4'-P energy: -66.268 tors. eta vs tors. theta energy: -121.050 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1456.592361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.592361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.235859 (E_RNA) where: Base-Base interactions energy: -1020.876 where: short stacking energy: -420.036 Base-Backbone interact. energy: -0.086 local terms energy: -440.273722 where: bonds (distance) C4'-P energy: -85.388 bonds (distance) P-C4' energy: -105.555 flat angles C4'-P-C4' energy: -87.015 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -121.715 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: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2252.536437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.536437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.194166 (E_RNA) where: Base-Base interactions energy: -1562.203 where: short stacking energy: -645.191 Base-Backbone interact. energy: -2.021 local terms energy: -690.969667 where: bonds (distance) C4'-P energy: -128.121 bonds (distance) P-C4' energy: -125.273 flat angles C4'-P-C4' energy: -139.780 flat angles P-C4'-P energy: -95.249 tors. eta vs tors. theta energy: -202.548 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2156.003113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.003113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.021101 (E_RNA) where: Base-Base interactions energy: -1494.722 where: short stacking energy: -624.624 Base-Backbone interact. energy: -2.035 local terms energy: -661.264677 where: bonds (distance) C4'-P energy: -119.551 bonds (distance) P-C4' energy: -115.721 flat angles C4'-P-C4' energy: -141.528 flat angles P-C4'-P energy: -93.200 tors. eta vs tors. theta energy: -191.264 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2093.004052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.004052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.054903 (E_RNA) where: Base-Base interactions energy: -1438.246 where: short stacking energy: -609.429 Base-Backbone interact. energy: -2.997 local terms energy: -659.811717 where: bonds (distance) C4'-P energy: -122.768 bonds (distance) P-C4' energy: -115.853 flat angles C4'-P-C4' energy: -135.982 flat angles P-C4'-P energy: -88.927 tors. eta vs tors. theta energy: -196.281 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2004.261021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.261021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.882428 (E_RNA) where: Base-Base interactions energy: -1402.438 where: short stacking energy: -561.927 Base-Backbone interact. energy: -2.296 local terms energy: -603.148522 where: bonds (distance) C4'-P energy: -112.279 bonds (distance) P-C4' energy: -110.945 flat angles C4'-P-C4' energy: -128.366 flat angles P-C4'-P energy: -72.331 tors. eta vs tors. theta energy: -179.227 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1918.303639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.303639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.494822 (E_RNA) where: Base-Base interactions energy: -1316.506 where: short stacking energy: -550.467 Base-Backbone interact. energy: -1.854 local terms energy: -603.134908 where: bonds (distance) C4'-P energy: -113.112 bonds (distance) P-C4' energy: -102.196 flat angles C4'-P-C4' energy: -128.205 flat angles P-C4'-P energy: -85.539 tors. eta vs tors. theta energy: -174.083 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1843.428754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.428754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.332019 (E_RNA) where: Base-Base interactions energy: -1263.562 where: short stacking energy: -543.824 Base-Backbone interact. energy: 0.871 local terms energy: -585.641039 where: bonds (distance) C4'-P energy: -109.060 bonds (distance) P-C4' energy: -93.648 flat angles C4'-P-C4' energy: -123.544 flat angles P-C4'-P energy: -82.385 tors. eta vs tors. theta energy: -177.004 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1795.856873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.856873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.056792 (E_RNA) where: Base-Base interactions energy: -1249.958 where: short stacking energy: -493.719 Base-Backbone interact. energy: -2.536 local terms energy: -546.562887 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -108.139 flat angles C4'-P-C4' energy: -130.838 flat angles P-C4'-P energy: -56.925 tors. eta vs tors. theta energy: -148.355 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1679.493774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.493774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.420340 (E_RNA) where: Base-Base interactions energy: -1178.265 where: short stacking energy: -482.830 Base-Backbone interact. energy: 5.488 local terms energy: -509.642877 where: bonds (distance) C4'-P energy: -77.510 bonds (distance) P-C4' energy: -99.288 flat angles C4'-P-C4' energy: -102.999 flat angles P-C4'-P energy: -77.996 tors. eta vs tors. theta energy: -151.851 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1554.366617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.366617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.504265 (E_RNA) where: Base-Base interactions energy: -1084.451 where: short stacking energy: -445.584 Base-Backbone interact. energy: -1.322 local terms energy: -473.730590 where: bonds (distance) C4'-P energy: -71.923 bonds (distance) P-C4' energy: -103.138 flat angles C4'-P-C4' energy: -103.298 flat angles P-C4'-P energy: -69.923 tors. eta vs tors. theta energy: -125.448 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1526.484825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.484825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.075263 (E_RNA) where: Base-Base interactions energy: -1077.882 where: short stacking energy: -429.076 Base-Backbone interact. energy: -1.577 local terms energy: -452.616036 where: bonds (distance) C4'-P energy: -67.551 bonds (distance) P-C4' energy: -94.815 flat angles C4'-P-C4' energy: -105.342 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -128.541 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2236.187480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.187480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.357634 (E_RNA) where: Base-Base interactions energy: -1539.617 where: short stacking energy: -627.090 Base-Backbone interact. energy: -2.394 local terms energy: -696.346051 where: bonds (distance) C4'-P energy: -119.804 bonds (distance) P-C4' energy: -118.922 flat angles C4'-P-C4' energy: -146.498 flat angles P-C4'-P energy: -106.763 tors. eta vs tors. theta energy: -204.359 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2142.740357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.740357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.132399 (E_RNA) where: Base-Base interactions energy: -1464.459 where: short stacking energy: -619.108 Base-Backbone interact. energy: -4.419 local terms energy: -676.254655 where: bonds (distance) C4'-P energy: -126.329 bonds (distance) P-C4' energy: -123.872 flat angles C4'-P-C4' energy: -134.623 flat angles P-C4'-P energy: -96.784 tors. eta vs tors. theta energy: -194.647 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2122.444905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.444905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.305127 (E_RNA) where: Base-Base interactions energy: -1452.272 where: short stacking energy: -610.291 Base-Backbone interact. energy: -1.543 local terms energy: -677.490058 where: bonds (distance) C4'-P energy: -117.859 bonds (distance) P-C4' energy: -127.025 flat angles C4'-P-C4' energy: -144.336 flat angles P-C4'-P energy: -91.134 tors. eta vs tors. theta energy: -197.136 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1986.640257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.640257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.862317 (E_RNA) where: Base-Base interactions energy: -1384.081 where: short stacking energy: -559.832 Base-Backbone interact. energy: 2.923 local terms energy: -607.703947 where: bonds (distance) C4'-P energy: -122.832 bonds (distance) P-C4' energy: -104.503 flat angles C4'-P-C4' energy: -134.065 flat angles P-C4'-P energy: -77.087 tors. eta vs tors. theta energy: -169.217 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1913.240530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.240530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.999172 (E_RNA) where: Base-Base interactions energy: -1335.419 where: short stacking energy: -562.832 Base-Backbone interact. energy: -2.174 local terms energy: -584.406388 where: bonds (distance) C4'-P energy: -108.255 bonds (distance) P-C4' energy: -88.711 flat angles C4'-P-C4' energy: -138.071 flat angles P-C4'-P energy: -78.962 tors. eta vs tors. theta energy: -170.407 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1855.084736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.084736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.880901 (E_RNA) where: Base-Base interactions energy: -1283.736 where: short stacking energy: -542.966 Base-Backbone interact. energy: 0.412 local terms energy: -574.556541 where: bonds (distance) C4'-P energy: -98.972 bonds (distance) P-C4' energy: -98.555 flat angles C4'-P-C4' energy: -118.884 flat angles P-C4'-P energy: -90.625 tors. eta vs tors. theta energy: -167.520 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1768.807783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.807783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.475012 (E_RNA) where: Base-Base interactions energy: -1206.526 where: short stacking energy: -488.272 Base-Backbone interact. energy: -0.544 local terms energy: -564.404528 where: bonds (distance) C4'-P energy: -102.233 bonds (distance) P-C4' energy: -116.180 flat angles C4'-P-C4' energy: -116.870 flat angles P-C4'-P energy: -80.762 tors. eta vs tors. theta energy: -148.359 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1690.632004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.632004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.077300 (E_RNA) where: Base-Base interactions energy: -1187.210 where: short stacking energy: -497.850 Base-Backbone interact. energy: -2.749 local terms energy: -505.117957 where: bonds (distance) C4'-P energy: -87.741 bonds (distance) P-C4' energy: -87.784 flat angles C4'-P-C4' energy: -114.284 flat angles P-C4'-P energy: -65.363 tors. eta vs tors. theta energy: -149.947 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1576.436510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.436510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.008085 (E_RNA) where: Base-Base interactions energy: -1050.471 where: short stacking energy: -447.485 Base-Backbone interact. energy: -2.234 local terms energy: -528.303487 where: bonds (distance) C4'-P energy: -95.018 bonds (distance) P-C4' energy: -115.358 flat angles C4'-P-C4' energy: -108.662 flat angles P-C4'-P energy: -74.713 tors. eta vs tors. theta energy: -134.552 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1490.690206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.690206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.213368 (E_RNA) where: Base-Base interactions energy: -1025.300 where: short stacking energy: -437.186 Base-Backbone interact. energy: -0.484 local terms energy: -471.428809 where: bonds (distance) C4'-P energy: -97.339 bonds (distance) P-C4' energy: -86.604 flat angles C4'-P-C4' energy: -112.370 flat angles P-C4'-P energy: -66.409 tors. eta vs tors. theta energy: -108.707 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2238.855882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.855882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.533437 (E_RNA) where: Base-Base interactions energy: -1532.061 where: short stacking energy: -638.136 Base-Backbone interact. energy: -2.203 local terms energy: -708.269477 where: bonds (distance) C4'-P energy: -132.727 bonds (distance) P-C4' energy: -124.805 flat angles C4'-P-C4' energy: -145.449 flat angles P-C4'-P energy: -106.696 tors. eta vs tors. theta energy: -198.593 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2163.904763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.904763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.531455 (E_RNA) where: Base-Base interactions energy: -1518.810 where: short stacking energy: -619.506 Base-Backbone interact. energy: -0.880 local terms energy: -646.841793 where: bonds (distance) C4'-P energy: -109.308 bonds (distance) P-C4' energy: -119.821 flat angles C4'-P-C4' energy: -131.135 flat angles P-C4'-P energy: -101.626 tors. eta vs tors. theta energy: -184.951 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2094.619578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.619578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.465124 (E_RNA) where: Base-Base interactions energy: -1438.721 where: short stacking energy: -604.924 Base-Backbone interact. energy: -2.926 local terms energy: -660.818962 where: bonds (distance) C4'-P energy: -119.415 bonds (distance) P-C4' energy: -131.338 flat angles C4'-P-C4' energy: -127.919 flat angles P-C4'-P energy: -84.811 tors. eta vs tors. theta energy: -197.336 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1984.814365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.814365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.603321 (E_RNA) where: Base-Base interactions energy: -1367.408 where: short stacking energy: -586.110 Base-Backbone interact. energy: -2.531 local terms energy: -617.664325 where: bonds (distance) C4'-P energy: -112.553 bonds (distance) P-C4' energy: -106.995 flat angles C4'-P-C4' energy: -119.379 flat angles P-C4'-P energy: -93.091 tors. eta vs tors. theta energy: -185.646 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1932.204028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.445060 (E_RNA) where: Base-Base interactions energy: -1364.845 where: short stacking energy: -578.907 Base-Backbone interact. energy: -1.895 local terms energy: -567.705739 where: bonds (distance) C4'-P energy: -102.762 bonds (distance) P-C4' energy: -99.894 flat angles C4'-P-C4' energy: -110.075 flat angles P-C4'-P energy: -74.635 tors. eta vs tors. theta energy: -180.339 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1873.747352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.747352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.609977 (E_RNA) where: Base-Base interactions energy: -1292.490 where: short stacking energy: -535.583 Base-Backbone interact. energy: -1.085 local terms energy: -585.034515 where: bonds (distance) C4'-P energy: -100.174 bonds (distance) P-C4' energy: -102.391 flat angles C4'-P-C4' energy: -124.281 flat angles P-C4'-P energy: -89.764 tors. eta vs tors. theta energy: -168.424 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1752.168865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.168865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.884983 (E_RNA) where: Base-Base interactions energy: -1202.245 where: short stacking energy: -506.683 Base-Backbone interact. energy: -2.289 local terms energy: -553.350455 where: bonds (distance) C4'-P energy: -95.382 bonds (distance) P-C4' energy: -113.136 flat angles C4'-P-C4' energy: -112.059 flat angles P-C4'-P energy: -72.378 tors. eta vs tors. theta energy: -160.395 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1671.594750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.594750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.868249 (E_RNA) where: Base-Base interactions energy: -1117.426 where: short stacking energy: -451.676 Base-Backbone interact. energy: -2.230 local terms energy: -555.211990 where: bonds (distance) C4'-P energy: -87.692 bonds (distance) P-C4' energy: -116.408 flat angles C4'-P-C4' energy: -133.694 flat angles P-C4'-P energy: -81.570 tors. eta vs tors. theta energy: -135.848 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1615.698708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.698708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.136277 (E_RNA) where: Base-Base interactions energy: -1102.908 where: short stacking energy: -440.787 Base-Backbone interact. energy: -1.693 local terms energy: -514.534855 where: bonds (distance) C4'-P energy: -94.966 bonds (distance) P-C4' energy: -104.874 flat angles C4'-P-C4' energy: -111.066 flat angles P-C4'-P energy: -72.975 tors. eta vs tors. theta energy: -130.654 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1463.733202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.733202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.139383 (E_RNA) where: Base-Base interactions energy: -995.269 where: short stacking energy: -405.823 Base-Backbone interact. energy: -0.997 local terms energy: -481.873230 where: bonds (distance) C4'-P energy: -110.310 bonds (distance) P-C4' energy: -102.299 flat angles C4'-P-C4' energy: -110.365 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -106.043 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2256.864026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.864026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.284351 (E_RNA) where: Base-Base interactions energy: -1566.834 where: short stacking energy: -652.713 Base-Backbone interact. energy: 0.115 local terms energy: -693.565647 where: bonds (distance) C4'-P energy: -121.604 bonds (distance) P-C4' energy: -109.746 flat angles C4'-P-C4' energy: -149.460 flat angles P-C4'-P energy: -93.247 tors. eta vs tors. theta energy: -219.509 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2193.224530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.224530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.210917 (E_RNA) where: Base-Base interactions energy: -1508.700 where: short stacking energy: -623.171 Base-Backbone interact. energy: -2.405 local terms energy: -685.105842 where: bonds (distance) C4'-P energy: -118.575 bonds (distance) P-C4' energy: -116.921 flat angles C4'-P-C4' energy: -153.810 flat angles P-C4'-P energy: -97.029 tors. eta vs tors. theta energy: -198.770 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2087.455261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.455261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.159913 (E_RNA) where: Base-Base interactions energy: -1443.841 where: short stacking energy: -630.521 Base-Backbone interact. energy: -1.070 local terms energy: -650.249532 where: bonds (distance) C4'-P energy: -117.719 bonds (distance) P-C4' energy: -111.826 flat angles C4'-P-C4' energy: -136.166 flat angles P-C4'-P energy: -83.269 tors. eta vs tors. theta energy: -201.270 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1992.270704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.270704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.052328 (E_RNA) where: Base-Base interactions energy: -1364.405 where: short stacking energy: -575.280 Base-Backbone interact. energy: -0.536 local terms energy: -632.111666 where: bonds (distance) C4'-P energy: -111.325 bonds (distance) P-C4' energy: -124.405 flat angles C4'-P-C4' energy: -131.088 flat angles P-C4'-P energy: -79.715 tors. eta vs tors. theta energy: -185.579 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1949.235147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.235147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.899034 (E_RNA) where: Base-Base interactions energy: -1323.900 where: short stacking energy: -572.760 Base-Backbone interact. energy: -1.702 local terms energy: -626.297210 where: bonds (distance) C4'-P energy: -106.034 bonds (distance) P-C4' energy: -118.864 flat angles C4'-P-C4' energy: -136.719 flat angles P-C4'-P energy: -82.439 tors. eta vs tors. theta energy: -182.242 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1853.056417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.056417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.800888 (E_RNA) where: Base-Base interactions energy: -1252.566 where: short stacking energy: -522.580 Base-Backbone interact. energy: -1.074 local terms energy: -602.160325 where: bonds (distance) C4'-P energy: -109.191 bonds (distance) P-C4' energy: -119.129 flat angles C4'-P-C4' energy: -131.813 flat angles P-C4'-P energy: -75.895 tors. eta vs tors. theta energy: -166.133 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1735.929731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.929731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.722123 (E_RNA) where: Base-Base interactions energy: -1173.993 where: short stacking energy: -472.604 Base-Backbone interact. energy: -1.971 local terms energy: -562.758296 where: bonds (distance) C4'-P energy: -113.057 bonds (distance) P-C4' energy: -119.076 flat angles C4'-P-C4' energy: -116.042 flat angles P-C4'-P energy: -71.296 tors. eta vs tors. theta energy: -143.288 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1681.660484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.660484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.762025 (E_RNA) where: Base-Base interactions energy: -1152.905 where: short stacking energy: -489.426 Base-Backbone interact. energy: -1.057 local terms energy: -531.799430 where: bonds (distance) C4'-P energy: -78.863 bonds (distance) P-C4' energy: -97.302 flat angles C4'-P-C4' energy: -119.286 flat angles P-C4'-P energy: -74.011 tors. eta vs tors. theta energy: -162.338 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1598.363934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.363934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.845949 (E_RNA) where: Base-Base interactions energy: -1109.558 where: short stacking energy: -443.785 Base-Backbone interact. energy: -1.972 local terms energy: -491.316424 where: bonds (distance) C4'-P energy: -87.279 bonds (distance) P-C4' energy: -89.720 flat angles C4'-P-C4' energy: -110.163 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -132.802 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1417.670615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.670615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.703888 (E_RNA) where: Base-Base interactions energy: -980.199 where: short stacking energy: -403.058 Base-Backbone interact. energy: -4.003 local terms energy: -442.501303 where: bonds (distance) C4'-P energy: -90.050 bonds (distance) P-C4' energy: -83.707 flat angles C4'-P-C4' energy: -97.092 flat angles P-C4'-P energy: -75.847 tors. eta vs tors. theta energy: -95.805 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2247.089894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.089894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.685670 (E_RNA) where: Base-Base interactions energy: -1573.331 where: short stacking energy: -648.417 Base-Backbone interact. energy: -1.362 local terms energy: -675.992579 where: bonds (distance) C4'-P energy: -108.303 bonds (distance) P-C4' energy: -117.852 flat angles C4'-P-C4' energy: -140.906 flat angles P-C4'-P energy: -93.999 tors. eta vs tors. theta energy: -214.933 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2155.850743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.850743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.506016 (E_RNA) where: Base-Base interactions energy: -1492.299 where: short stacking energy: -608.373 Base-Backbone interact. energy: -2.726 local terms energy: -663.480601 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -121.094 flat angles C4'-P-C4' energy: -144.370 flat angles P-C4'-P energy: -101.457 tors. eta vs tors. theta energy: -181.326 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2080.460432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.460432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.020517 (E_RNA) where: Base-Base interactions energy: -1433.529 where: short stacking energy: -607.127 Base-Backbone interact. energy: -2.627 local terms energy: -651.864617 where: bonds (distance) C4'-P energy: -118.983 bonds (distance) P-C4' energy: -117.214 flat angles C4'-P-C4' energy: -138.126 flat angles P-C4'-P energy: -87.992 tors. eta vs tors. theta energy: -189.550 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2016.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.884817 (E_RNA) where: Base-Base interactions energy: -1406.690 where: short stacking energy: -562.895 Base-Backbone interact. energy: 1.719 local terms energy: -615.913489 where: bonds (distance) C4'-P energy: -109.101 bonds (distance) P-C4' energy: -106.980 flat angles C4'-P-C4' energy: -123.513 flat angles P-C4'-P energy: -93.721 tors. eta vs tors. theta energy: -182.598 Dist. restrs. and SS energy: 4.135 (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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1968.980498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.980498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.457228 (E_RNA) where: Base-Base interactions energy: -1366.205 where: short stacking energy: -568.870 Base-Backbone interact. energy: -0.229 local terms energy: -606.023040 where: bonds (distance) C4'-P energy: -100.585 bonds (distance) P-C4' energy: -110.238 flat angles C4'-P-C4' energy: -128.394 flat angles P-C4'-P energy: -88.940 tors. eta vs tors. theta energy: -177.867 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1833.094009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.094009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.711727 (E_RNA) where: Base-Base interactions energy: -1246.701 where: short stacking energy: -526.529 Base-Backbone interact. energy: 2.971 local terms energy: -591.981373 where: bonds (distance) C4'-P energy: -100.946 bonds (distance) P-C4' energy: -112.530 flat angles C4'-P-C4' energy: -140.114 flat angles P-C4'-P energy: -76.263 tors. eta vs tors. theta energy: -162.128 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1702.672505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.672505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.414129 (E_RNA) where: Base-Base interactions energy: -1172.976 where: short stacking energy: -469.857 Base-Backbone interact. energy: -3.280 local terms energy: -528.158109 where: bonds (distance) C4'-P energy: -100.260 bonds (distance) P-C4' energy: -101.397 flat angles C4'-P-C4' energy: -124.345 flat angles P-C4'-P energy: -70.248 tors. eta vs tors. theta energy: -131.909 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1666.603898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.603898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.422837 (E_RNA) where: Base-Base interactions energy: -1148.273 where: short stacking energy: -475.794 Base-Backbone interact. energy: -0.631 local terms energy: -519.518377 where: bonds (distance) C4'-P energy: -109.530 bonds (distance) P-C4' energy: -94.634 flat angles C4'-P-C4' energy: -109.333 flat angles P-C4'-P energy: -72.776 tors. eta vs tors. theta energy: -133.246 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1564.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.697829 (E_RNA) where: Base-Base interactions energy: -1069.473 where: short stacking energy: -455.792 Base-Backbone interact. energy: 0.496 local terms energy: -499.720507 where: bonds (distance) C4'-P energy: -100.730 bonds (distance) P-C4' energy: -78.440 flat angles C4'-P-C4' energy: -110.496 flat angles P-C4'-P energy: -77.594 tors. eta vs tors. theta energy: -132.461 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1518.853493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.853493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.574085 (E_RNA) where: Base-Base interactions energy: -1045.497 where: short stacking energy: -429.648 Base-Backbone interact. energy: 0.342 local terms energy: -477.419244 where: bonds (distance) C4'-P energy: -87.991 bonds (distance) P-C4' energy: -101.493 flat angles C4'-P-C4' energy: -111.508 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -119.070 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2256.001186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.001186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.278316 (E_RNA) where: Base-Base interactions energy: -1554.417 where: short stacking energy: -631.386 Base-Backbone interact. energy: -1.124 local terms energy: -703.737638 where: bonds (distance) C4'-P energy: -136.245 bonds (distance) P-C4' energy: -123.204 flat angles C4'-P-C4' energy: -136.560 flat angles P-C4'-P energy: -105.939 tors. eta vs tors. theta energy: -201.789 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2144.367197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.367197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.277458 (E_RNA) where: Base-Base interactions energy: -1486.300 where: short stacking energy: -608.173 Base-Backbone interact. energy: -4.076 local terms energy: -655.901653 where: bonds (distance) C4'-P energy: -129.973 bonds (distance) P-C4' energy: -108.634 flat angles C4'-P-C4' energy: -134.747 flat angles P-C4'-P energy: -90.017 tors. eta vs tors. theta energy: -192.530 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2068.694560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.694560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.287677 (E_RNA) where: Base-Base interactions energy: -1419.823 where: short stacking energy: -588.282 Base-Backbone interact. energy: 0.884 local terms energy: -658.348650 where: bonds (distance) C4'-P energy: -121.708 bonds (distance) P-C4' energy: -117.537 flat angles C4'-P-C4' energy: -144.669 flat angles P-C4'-P energy: -89.245 tors. eta vs tors. theta energy: -185.190 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2017.807881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.807881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.744120 (E_RNA) where: Base-Base interactions energy: -1361.884 where: short stacking energy: -569.786 Base-Backbone interact. energy: -2.155 local terms energy: -658.705309 where: bonds (distance) C4'-P energy: -115.852 bonds (distance) P-C4' energy: -119.210 flat angles C4'-P-C4' energy: -143.828 flat angles P-C4'-P energy: -89.331 tors. eta vs tors. theta energy: -190.484 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1937.753109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.753109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.872101 (E_RNA) where: Base-Base interactions energy: -1338.143 where: short stacking energy: -562.300 Base-Backbone interact. energy: 1.517 local terms energy: -605.245649 where: bonds (distance) C4'-P energy: -103.978 bonds (distance) P-C4' energy: -118.362 flat angles C4'-P-C4' energy: -125.701 flat angles P-C4'-P energy: -76.686 tors. eta vs tors. theta energy: -180.518 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1830.127750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.127750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.082729 (E_RNA) where: Base-Base interactions energy: -1272.274 where: short stacking energy: -510.194 Base-Backbone interact. energy: -0.130 local terms energy: -560.678178 where: bonds (distance) C4'-P energy: -111.044 bonds (distance) P-C4' energy: -99.585 flat angles C4'-P-C4' energy: -120.314 flat angles P-C4'-P energy: -68.472 tors. eta vs tors. theta energy: -161.263 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1715.236504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.236504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.103187 (E_RNA) where: Base-Base interactions energy: -1157.644 where: short stacking energy: -494.139 Base-Backbone interact. energy: -3.762 local terms energy: -556.697686 where: bonds (distance) C4'-P energy: -105.648 bonds (distance) P-C4' energy: -93.483 flat angles C4'-P-C4' energy: -127.218 flat angles P-C4'-P energy: -73.231 tors. eta vs tors. theta energy: -157.119 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1711.018185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.018185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.204483 (E_RNA) where: Base-Base interactions energy: -1179.111 where: short stacking energy: -487.787 Base-Backbone interact. energy: -3.863 local terms energy: -535.230331 where: bonds (distance) C4'-P energy: -104.000 bonds (distance) P-C4' energy: -88.652 flat angles C4'-P-C4' energy: -119.532 flat angles P-C4'-P energy: -71.466 tors. eta vs tors. theta energy: -151.580 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1652.120041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.120041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.843855 (E_RNA) where: Base-Base interactions energy: -1151.793 where: short stacking energy: -460.590 Base-Backbone interact. energy: -3.333 local terms energy: -498.718096 where: bonds (distance) C4'-P energy: -87.501 bonds (distance) P-C4' energy: -91.223 flat angles C4'-P-C4' energy: -112.690 flat angles P-C4'-P energy: -71.973 tors. eta vs tors. theta energy: -135.331 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1551.681544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.681544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.302558 (E_RNA) where: Base-Base interactions energy: -1110.135 where: short stacking energy: -452.735 Base-Backbone interact. energy: -1.692 local terms energy: -449.476552 where: bonds (distance) C4'-P energy: -59.402 bonds (distance) P-C4' energy: -88.562 flat angles C4'-P-C4' energy: -118.969 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -125.187 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2249.375463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.375463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.479689 (E_RNA) where: Base-Base interactions energy: -1560.012 where: short stacking energy: -637.755 Base-Backbone interact. energy: -0.776 local terms energy: -689.690858 where: bonds (distance) C4'-P energy: -133.846 bonds (distance) P-C4' energy: -113.062 flat angles C4'-P-C4' energy: -148.642 flat angles P-C4'-P energy: -87.054 tors. eta vs tors. theta energy: -207.087 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2164.810590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.810590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.099601 (E_RNA) where: Base-Base interactions energy: -1499.022 where: short stacking energy: -611.408 Base-Backbone interact. energy: -2.393 local terms energy: -666.684002 where: bonds (distance) C4'-P energy: -116.467 bonds (distance) P-C4' energy: -127.284 flat angles C4'-P-C4' energy: -139.101 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -191.707 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2058.504909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.504909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.370699 (E_RNA) where: Base-Base interactions energy: -1440.724 where: short stacking energy: -604.009 Base-Backbone interact. energy: -1.972 local terms energy: -623.674442 where: bonds (distance) C4'-P energy: -105.970 bonds (distance) P-C4' energy: -99.581 flat angles C4'-P-C4' energy: -140.618 flat angles P-C4'-P energy: -85.510 tors. eta vs tors. theta energy: -191.996 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1978.391518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.391518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.693590 (E_RNA) where: Base-Base interactions energy: -1370.694 where: short stacking energy: -570.391 Base-Backbone interact. energy: -2.669 local terms energy: -607.331210 where: bonds (distance) C4'-P energy: -115.599 bonds (distance) P-C4' energy: -109.946 flat angles C4'-P-C4' energy: -117.106 flat angles P-C4'-P energy: -81.592 tors. eta vs tors. theta energy: -183.088 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1963.497892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.497892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.248935 (E_RNA) where: Base-Base interactions energy: -1365.743 where: short stacking energy: -562.530 Base-Backbone interact. energy: 3.369 local terms energy: -604.875422 where: bonds (distance) C4'-P energy: -106.818 bonds (distance) P-C4' energy: -114.740 flat angles C4'-P-C4' energy: -125.001 flat angles P-C4'-P energy: -88.717 tors. eta vs tors. theta energy: -169.599 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1854.431883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.867352 (E_RNA) where: Base-Base interactions energy: -1286.776 where: short stacking energy: -529.800 Base-Backbone interact. energy: -0.945 local terms energy: -568.145860 where: bonds (distance) C4'-P energy: -107.180 bonds (distance) P-C4' energy: -100.420 flat angles C4'-P-C4' energy: -132.124 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -158.366 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1849.282716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.282716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.879653 (E_RNA) where: Base-Base interactions energy: -1297.915 where: short stacking energy: -542.211 Base-Backbone interact. energy: 1.384 local terms energy: -562.349043 where: bonds (distance) C4'-P energy: -96.450 bonds (distance) P-C4' energy: -105.796 flat angles C4'-P-C4' energy: -115.682 flat angles P-C4'-P energy: -70.855 tors. eta vs tors. theta energy: -173.566 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1651.184901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.184901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.985829 (E_RNA) where: Base-Base interactions energy: -1120.477 where: short stacking energy: -467.698 Base-Backbone interact. energy: -1.288 local terms energy: -534.220232 where: bonds (distance) C4'-P energy: -94.794 bonds (distance) P-C4' energy: -103.097 flat angles C4'-P-C4' energy: -121.559 flat angles P-C4'-P energy: -64.712 tors. eta vs tors. theta energy: -150.059 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1579.311185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.311185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.150488 (E_RNA) where: Base-Base interactions energy: -1086.618 where: short stacking energy: -446.947 Base-Backbone interact. energy: 5.219 local terms energy: -503.752222 where: bonds (distance) C4'-P energy: -92.832 bonds (distance) P-C4' energy: -99.209 flat angles C4'-P-C4' energy: -116.552 flat angles P-C4'-P energy: -70.288 tors. eta vs tors. theta energy: -124.870 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1484.655324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.655324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.347940 (E_RNA) where: Base-Base interactions energy: -1026.750 where: short stacking energy: -406.200 Base-Backbone interact. energy: 2.592 local terms energy: -466.190259 where: bonds (distance) C4'-P energy: -80.898 bonds (distance) P-C4' energy: -100.460 flat angles C4'-P-C4' energy: -107.750 flat angles P-C4'-P energy: -60.950 tors. eta vs tors. theta energy: -116.132 Dist. restrs. and SS energy: 5.693 (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: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2224.326690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.326690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.424159 (E_RNA) where: Base-Base interactions energy: -1546.370 where: short stacking energy: -632.052 Base-Backbone interact. energy: -2.980 local terms energy: -677.073765 where: bonds (distance) C4'-P energy: -123.603 bonds (distance) P-C4' energy: -126.354 flat angles C4'-P-C4' energy: -132.903 flat angles P-C4'-P energy: -98.155 tors. eta vs tors. theta energy: -196.059 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2150.474798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.474798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.673437 (E_RNA) where: Base-Base interactions energy: -1519.577 where: short stacking energy: -624.587 Base-Backbone interact. energy: -2.233 local terms energy: -631.863800 where: bonds (distance) C4'-P energy: -106.734 bonds (distance) P-C4' energy: -113.525 flat angles C4'-P-C4' energy: -136.619 flat angles P-C4'-P energy: -84.014 tors. eta vs tors. theta energy: -190.972 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2063.423543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.423543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.282338 (E_RNA) where: Base-Base interactions energy: -1425.504 where: short stacking energy: -585.466 Base-Backbone interact. energy: -1.833 local terms energy: -645.945257 where: bonds (distance) C4'-P energy: -119.358 bonds (distance) P-C4' energy: -126.589 flat angles C4'-P-C4' energy: -121.525 flat angles P-C4'-P energy: -88.148 tors. eta vs tors. theta energy: -190.325 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2030.428857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.428857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.480358 (E_RNA) where: Base-Base interactions energy: -1417.816 where: short stacking energy: -604.071 Base-Backbone interact. energy: 0.212 local terms energy: -617.875974 where: bonds (distance) C4'-P energy: -81.699 bonds (distance) P-C4' energy: -122.014 flat angles C4'-P-C4' energy: -135.890 flat angles P-C4'-P energy: -80.845 tors. eta vs tors. theta energy: -197.428 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1952.910712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.910712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.449627 (E_RNA) where: Base-Base interactions energy: -1338.706 where: short stacking energy: -584.604 Base-Backbone interact. energy: -3.888 local terms energy: -613.855004 where: bonds (distance) C4'-P energy: -101.791 bonds (distance) P-C4' energy: -107.631 flat angles C4'-P-C4' energy: -134.422 flat angles P-C4'-P energy: -86.373 tors. eta vs tors. theta energy: -183.639 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1879.105363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.105363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.544888 (E_RNA) where: Base-Base interactions energy: -1307.585 where: short stacking energy: -554.822 Base-Backbone interact. energy: -2.320 local terms energy: -571.639855 where: bonds (distance) C4'-P energy: -79.261 bonds (distance) P-C4' energy: -108.149 flat angles C4'-P-C4' energy: -136.681 flat angles P-C4'-P energy: -76.856 tors. eta vs tors. theta energy: -170.692 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1761.038811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.038811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.060227 (E_RNA) where: Base-Base interactions energy: -1219.571 where: short stacking energy: -500.331 Base-Backbone interact. energy: 0.201 local terms energy: -546.690260 where: bonds (distance) C4'-P energy: -87.955 bonds (distance) P-C4' energy: -100.101 flat angles C4'-P-C4' energy: -113.606 flat angles P-C4'-P energy: -85.850 tors. eta vs tors. theta energy: -159.178 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1679.421382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.421382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.941089 (E_RNA) where: Base-Base interactions energy: -1142.352 where: short stacking energy: -491.866 Base-Backbone interact. energy: 0.129 local terms energy: -540.718272 where: bonds (distance) C4'-P energy: -102.591 bonds (distance) P-C4' energy: -102.212 flat angles C4'-P-C4' energy: -113.181 flat angles P-C4'-P energy: -74.649 tors. eta vs tors. theta energy: -148.085 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1617.180278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.180278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.273762 (E_RNA) where: Base-Base interactions energy: -1109.763 where: short stacking energy: -445.072 Base-Backbone interact. energy: 0.281 local terms energy: -510.792524 where: bonds (distance) C4'-P energy: -89.400 bonds (distance) P-C4' energy: -90.552 flat angles C4'-P-C4' energy: -114.475 flat angles P-C4'-P energy: -71.683 tors. eta vs tors. theta energy: -144.683 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1479.314970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.314970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.916662 (E_RNA) where: Base-Base interactions energy: -1045.537 where: short stacking energy: -432.199 Base-Backbone interact. energy: 1.208 local terms energy: -438.587977 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -92.154 flat angles C4'-P-C4' energy: -102.394 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -116.964 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2271.800783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.800783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.071701 (E_RNA) where: Base-Base interactions energy: -1567.914 where: short stacking energy: -650.854 Base-Backbone interact. energy: -1.111 local terms energy: -705.047110 where: bonds (distance) C4'-P energy: -122.499 bonds (distance) P-C4' energy: -130.710 flat angles C4'-P-C4' energy: -147.061 flat angles P-C4'-P energy: -96.432 tors. eta vs tors. theta energy: -208.345 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2132.014323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.014323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.034657 (E_RNA) where: Base-Base interactions energy: -1476.463 where: short stacking energy: -593.036 Base-Backbone interact. energy: -2.262 local terms energy: -655.309041 where: bonds (distance) C4'-P energy: -105.572 bonds (distance) P-C4' energy: -114.930 flat angles C4'-P-C4' energy: -150.229 flat angles P-C4'-P energy: -97.384 tors. eta vs tors. theta energy: -187.194 Dist. restrs. and SS energy: 2.020 (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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2113.246922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.246922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.705425 (E_RNA) where: Base-Base interactions energy: -1443.008 where: short stacking energy: -588.830 Base-Backbone interact. energy: -2.827 local terms energy: -674.870761 where: bonds (distance) C4'-P energy: -121.151 bonds (distance) P-C4' energy: -125.568 flat angles C4'-P-C4' energy: -133.623 flat angles P-C4'-P energy: -90.353 tors. eta vs tors. theta energy: -204.176 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2033.581534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.581534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.102414 (E_RNA) where: Base-Base interactions energy: -1423.984 where: short stacking energy: -598.291 Base-Backbone interact. energy: 1.460 local terms energy: -613.578334 where: bonds (distance) C4'-P energy: -95.382 bonds (distance) P-C4' energy: -109.034 flat angles C4'-P-C4' energy: -131.433 flat angles P-C4'-P energy: -86.728 tors. eta vs tors. theta energy: -191.001 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1963.839163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.378041 (E_RNA) where: Base-Base interactions energy: -1359.334 where: short stacking energy: -538.815 Base-Backbone interact. energy: -4.916 local terms energy: -602.128150 where: bonds (distance) C4'-P energy: -104.331 bonds (distance) P-C4' energy: -120.447 flat angles C4'-P-C4' energy: -124.068 flat angles P-C4'-P energy: -83.616 tors. eta vs tors. theta energy: -169.666 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1837.907746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.907746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.458472 (E_RNA) where: Base-Base interactions energy: -1280.995 where: short stacking energy: -522.365 Base-Backbone interact. energy: -2.582 local terms energy: -555.880572 where: bonds (distance) C4'-P energy: -101.955 bonds (distance) P-C4' energy: -91.321 flat angles C4'-P-C4' energy: -119.433 flat angles P-C4'-P energy: -78.863 tors. eta vs tors. theta energy: -164.309 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1822.880127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.880127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.733933 (E_RNA) where: Base-Base interactions energy: -1239.938 where: short stacking energy: -517.083 Base-Backbone interact. energy: -0.771 local terms energy: -587.024701 where: bonds (distance) C4'-P energy: -98.663 bonds (distance) P-C4' energy: -107.831 flat angles C4'-P-C4' energy: -125.143 flat angles P-C4'-P energy: -80.487 tors. eta vs tors. theta energy: -174.901 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1704.308734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.308734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.795695 (E_RNA) where: Base-Base interactions energy: -1151.772 where: short stacking energy: -494.102 Base-Backbone interact. energy: -5.351 local terms energy: -551.672175 where: bonds (distance) C4'-P energy: -108.308 bonds (distance) P-C4' energy: -101.174 flat angles C4'-P-C4' energy: -116.269 flat angles P-C4'-P energy: -81.317 tors. eta vs tors. theta energy: -144.604 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1572.562596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.562596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.165306 (E_RNA) where: Base-Base interactions energy: -1059.724 where: short stacking energy: -431.315 Base-Backbone interact. energy: -1.811 local terms energy: -517.630812 where: bonds (distance) C4'-P energy: -87.881 bonds (distance) P-C4' energy: -110.190 flat angles C4'-P-C4' energy: -122.780 flat angles P-C4'-P energy: -65.534 tors. eta vs tors. theta energy: -131.246 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1510.808678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.808678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.711098 (E_RNA) where: Base-Base interactions energy: -1026.043 where: short stacking energy: -417.289 Base-Backbone interact. energy: -0.491 local terms energy: -492.177315 where: bonds (distance) C4'-P energy: -111.680 bonds (distance) P-C4' energy: -95.125 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -65.009 tors. eta vs tors. theta energy: -123.128 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2256.197864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.197864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.072974 (E_RNA) where: Base-Base interactions energy: -1574.968 where: short stacking energy: -652.005 Base-Backbone interact. energy: -0.622 local terms energy: -682.483299 where: bonds (distance) C4'-P energy: -123.413 bonds (distance) P-C4' energy: -126.444 flat angles C4'-P-C4' energy: -139.206 flat angles P-C4'-P energy: -97.877 tors. eta vs tors. theta energy: -195.544 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2143.467771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.467771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.434358 (E_RNA) where: Base-Base interactions energy: -1476.766 where: short stacking energy: -625.615 Base-Backbone interact. energy: 1.248 local terms energy: -676.916233 where: bonds (distance) C4'-P energy: -119.144 bonds (distance) P-C4' energy: -116.025 flat angles C4'-P-C4' energy: -143.815 flat angles P-C4'-P energy: -103.583 tors. eta vs tors. theta energy: -194.348 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2119.280272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.280272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.760960 (E_RNA) where: Base-Base interactions energy: -1496.318 where: short stacking energy: -605.686 Base-Backbone interact. energy: -0.612 local terms energy: -623.830621 where: bonds (distance) C4'-P energy: -108.120 bonds (distance) P-C4' energy: -127.192 flat angles C4'-P-C4' energy: -120.239 flat angles P-C4'-P energy: -86.166 tors. eta vs tors. theta energy: -182.114 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1998.387846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.387846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.824741 (E_RNA) where: Base-Base interactions energy: -1378.774 where: short stacking energy: -562.493 Base-Backbone interact. energy: -2.659 local terms energy: -619.392314 where: bonds (distance) C4'-P energy: -110.975 bonds (distance) P-C4' energy: -101.216 flat angles C4'-P-C4' energy: -127.680 flat angles P-C4'-P energy: -98.512 tors. eta vs tors. theta energy: -181.010 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1949.048017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.048017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.092293 (E_RNA) where: Base-Base interactions energy: -1350.530 where: short stacking energy: -543.016 Base-Backbone interact. energy: -3.218 local terms energy: -599.343451 where: bonds (distance) C4'-P energy: -110.014 bonds (distance) P-C4' energy: -104.774 flat angles C4'-P-C4' energy: -129.867 flat angles P-C4'-P energy: -90.224 tors. eta vs tors. theta energy: -164.464 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1874.992351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.992351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.657364 (E_RNA) where: Base-Base interactions energy: -1281.031 where: short stacking energy: -522.060 Base-Backbone interact. energy: -0.318 local terms energy: -596.308244 where: bonds (distance) C4'-P energy: -109.267 bonds (distance) P-C4' energy: -106.769 flat angles C4'-P-C4' energy: -128.481 flat angles P-C4'-P energy: -82.313 tors. eta vs tors. theta energy: -169.478 Dist. restrs. and SS energy: 2.665 (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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1769.090361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.090361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.747780 (E_RNA) where: Base-Base interactions energy: -1230.906 where: short stacking energy: -486.038 Base-Backbone interact. energy: -1.818 local terms energy: -540.024048 where: bonds (distance) C4'-P energy: -118.170 bonds (distance) P-C4' energy: -97.822 flat angles C4'-P-C4' energy: -107.256 flat angles P-C4'-P energy: -71.980 tors. eta vs tors. theta energy: -144.796 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1648.527849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.527849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.186786 (E_RNA) where: Base-Base interactions energy: -1102.785 where: short stacking energy: -468.014 Base-Backbone interact. energy: 0.790 local terms energy: -550.191691 where: bonds (distance) C4'-P energy: -93.070 bonds (distance) P-C4' energy: -103.635 flat angles C4'-P-C4' energy: -132.492 flat angles P-C4'-P energy: -76.586 tors. eta vs tors. theta energy: -144.409 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1614.277397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.277397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.354142 (E_RNA) where: Base-Base interactions energy: -1107.621 where: short stacking energy: -452.022 Base-Backbone interact. energy: -1.037 local terms energy: -508.695868 where: bonds (distance) C4'-P energy: -91.491 bonds (distance) P-C4' energy: -96.497 flat angles C4'-P-C4' energy: -118.140 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -141.142 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1506.137164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.137164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.125289 (E_RNA) where: Base-Base interactions energy: -1005.129 where: short stacking energy: -407.385 Base-Backbone interact. energy: -0.547 local terms energy: -507.449497 where: bonds (distance) C4'-P energy: -104.172 bonds (distance) P-C4' energy: -107.710 flat angles C4'-P-C4' energy: -119.724 flat angles P-C4'-P energy: -66.181 tors. eta vs tors. theta energy: -109.662 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2281.833233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.833233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.478991 (E_RNA) where: Base-Base interactions energy: -1587.439 where: short stacking energy: -647.359 Base-Backbone interact. energy: -2.646 local terms energy: -696.393812 where: bonds (distance) C4'-P energy: -111.789 bonds (distance) P-C4' energy: -121.606 flat angles C4'-P-C4' energy: -153.071 flat angles P-C4'-P energy: -97.891 tors. eta vs tors. theta energy: -212.036 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2134.580831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.580831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.772502 (E_RNA) where: Base-Base interactions energy: -1493.479 where: short stacking energy: -611.886 Base-Backbone interact. energy: -2.729 local terms energy: -645.564819 where: bonds (distance) C4'-P energy: -109.560 bonds (distance) P-C4' energy: -116.000 flat angles C4'-P-C4' energy: -131.661 flat angles P-C4'-P energy: -99.163 tors. eta vs tors. theta energy: -189.181 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2086.765351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.765351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.185680 (E_RNA) where: Base-Base interactions energy: -1472.337 where: short stacking energy: -583.037 Base-Backbone interact. energy: 2.417 local terms energy: -619.265184 where: bonds (distance) C4'-P energy: -115.229 bonds (distance) P-C4' energy: -114.068 flat angles C4'-P-C4' energy: -134.198 flat angles P-C4'-P energy: -82.629 tors. eta vs tors. theta energy: -173.142 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2046.390321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.390321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.722697 (E_RNA) where: Base-Base interactions energy: -1415.242 where: short stacking energy: -585.703 Base-Backbone interact. energy: 0.663 local terms energy: -633.143908 where: bonds (distance) C4'-P energy: -108.197 bonds (distance) P-C4' energy: -106.639 flat angles C4'-P-C4' energy: -130.994 flat angles P-C4'-P energy: -91.595 tors. eta vs tors. theta energy: -195.718 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1932.910094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.910094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.301977 (E_RNA) where: Base-Base interactions energy: -1339.626 where: short stacking energy: -545.874 Base-Backbone interact. energy: -0.650 local terms energy: -596.026364 where: bonds (distance) C4'-P energy: -112.880 bonds (distance) P-C4' energy: -108.130 flat angles C4'-P-C4' energy: -118.090 flat angles P-C4'-P energy: -93.081 tors. eta vs tors. theta energy: -163.845 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1905.824599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.824599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.268165 (E_RNA) where: Base-Base interactions energy: -1299.533 where: short stacking energy: -557.255 Base-Backbone interact. energy: -2.325 local terms energy: -605.410600 where: bonds (distance) C4'-P energy: -111.331 bonds (distance) P-C4' energy: -117.800 flat angles C4'-P-C4' energy: -115.731 flat angles P-C4'-P energy: -82.921 tors. eta vs tors. theta energy: -177.628 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1766.886235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.886235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.475956 (E_RNA) where: Base-Base interactions energy: -1218.235 where: short stacking energy: -492.781 Base-Backbone interact. energy: 1.011 local terms energy: -554.252220 where: bonds (distance) C4'-P energy: -110.892 bonds (distance) P-C4' energy: -96.349 flat angles C4'-P-C4' energy: -119.313 flat angles P-C4'-P energy: -83.667 tors. eta vs tors. theta energy: -144.030 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1643.655167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.655167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.305437 (E_RNA) where: Base-Base interactions energy: -1118.058 where: short stacking energy: -478.518 Base-Backbone interact. energy: -1.257 local terms energy: -531.991127 where: bonds (distance) C4'-P energy: -101.445 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -115.523 flat angles P-C4'-P energy: -71.587 tors. eta vs tors. theta energy: -150.127 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1597.692177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.692177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.405957 (E_RNA) where: Base-Base interactions energy: -1095.604 where: short stacking energy: -443.043 Base-Backbone interact. energy: 1.086 local terms energy: -507.888451 where: bonds (distance) C4'-P energy: -91.738 bonds (distance) P-C4' energy: -111.653 flat angles C4'-P-C4' energy: -105.846 flat angles P-C4'-P energy: -64.303 tors. eta vs tors. theta energy: -134.349 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1504.027140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.027140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.569439 (E_RNA) where: Base-Base interactions energy: -1056.289 where: short stacking energy: -442.845 Base-Backbone interact. energy: -2.727 local terms energy: -448.553753 where: bonds (distance) C4'-P energy: -81.692 bonds (distance) P-C4' energy: -97.656 flat angles C4'-P-C4' energy: -98.134 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -127.969 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2283.088246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.088246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.989527 (E_RNA) where: Base-Base interactions energy: -1567.327 where: short stacking energy: -661.660 Base-Backbone interact. energy: -1.167 local terms energy: -717.495517 where: bonds (distance) C4'-P energy: -127.689 bonds (distance) P-C4' energy: -140.353 flat angles C4'-P-C4' energy: -148.610 flat angles P-C4'-P energy: -101.191 tors. eta vs tors. theta energy: -199.652 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2171.984979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.984979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.753711 (E_RNA) where: Base-Base interactions energy: -1513.507 where: short stacking energy: -613.254 Base-Backbone interact. energy: -0.334 local terms energy: -664.913648 where: bonds (distance) C4'-P energy: -121.146 bonds (distance) P-C4' energy: -117.221 flat angles C4'-P-C4' energy: -140.842 flat angles P-C4'-P energy: -93.059 tors. eta vs tors. theta energy: -192.645 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2102.614718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.614718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.595876 (E_RNA) where: Base-Base interactions energy: -1472.705 where: short stacking energy: -590.476 Base-Backbone interact. energy: -3.172 local terms energy: -633.719591 where: bonds (distance) C4'-P energy: -109.550 bonds (distance) P-C4' energy: -111.124 flat angles C4'-P-C4' energy: -129.217 flat angles P-C4'-P energy: -102.440 tors. eta vs tors. theta energy: -181.388 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2048.605417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.605417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.638418 (E_RNA) where: Base-Base interactions energy: -1420.459 where: short stacking energy: -589.015 Base-Backbone interact. energy: 0.221 local terms energy: -633.399980 where: bonds (distance) C4'-P energy: -116.974 bonds (distance) P-C4' energy: -105.957 flat angles C4'-P-C4' energy: -127.781 flat angles P-C4'-P energy: -90.090 tors. eta vs tors. theta energy: -192.598 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1908.034652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.034652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.395936 (E_RNA) where: Base-Base interactions energy: -1306.061 where: short stacking energy: -546.283 Base-Backbone interact. energy: -3.016 local terms energy: -602.319063 where: bonds (distance) C4'-P energy: -109.419 bonds (distance) P-C4' energy: -104.018 flat angles C4'-P-C4' energy: -128.092 flat angles P-C4'-P energy: -83.894 tors. eta vs tors. theta energy: -176.895 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1843.123361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.123361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.032801 (E_RNA) where: Base-Base interactions energy: -1260.218 where: short stacking energy: -514.107 Base-Backbone interact. energy: -3.571 local terms energy: -583.243708 where: bonds (distance) C4'-P energy: -101.037 bonds (distance) P-C4' energy: -109.324 flat angles C4'-P-C4' energy: -126.158 flat angles P-C4'-P energy: -78.226 tors. eta vs tors. theta energy: -168.500 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1780.219838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.219838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.509303 (E_RNA) where: Base-Base interactions energy: -1238.806 where: short stacking energy: -509.803 Base-Backbone interact. energy: -1.709 local terms energy: -541.994106 where: bonds (distance) C4'-P energy: -76.081 bonds (distance) P-C4' energy: -107.231 flat angles C4'-P-C4' energy: -114.648 flat angles P-C4'-P energy: -83.195 tors. eta vs tors. theta energy: -160.840 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1640.723385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.723385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.952662 (E_RNA) where: Base-Base interactions energy: -1099.104 where: short stacking energy: -431.519 Base-Backbone interact. energy: -2.119 local terms energy: -544.730548 where: bonds (distance) C4'-P energy: -98.397 bonds (distance) P-C4' energy: -105.153 flat angles C4'-P-C4' energy: -129.248 flat angles P-C4'-P energy: -71.956 tors. eta vs tors. theta energy: -139.977 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1618.166188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.166188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.161892 (E_RNA) where: Base-Base interactions energy: -1120.140 where: short stacking energy: -461.238 Base-Backbone interact. energy: -1.759 local terms energy: -501.262643 where: bonds (distance) C4'-P energy: -73.963 bonds (distance) P-C4' energy: -104.071 flat angles C4'-P-C4' energy: -110.073 flat angles P-C4'-P energy: -71.701 tors. eta vs tors. theta energy: -141.454 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1492.362289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.362289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.561006 (E_RNA) where: Base-Base interactions energy: -1019.481 where: short stacking energy: -448.314 Base-Backbone interact. energy: 1.912 local terms energy: -481.991658 where: bonds (distance) C4'-P energy: -84.859 bonds (distance) P-C4' energy: -95.200 flat angles C4'-P-C4' energy: -110.285 flat angles P-C4'-P energy: -65.604 tors. eta vs tors. theta energy: -126.043 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2274.474300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.474300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.553311 (E_RNA) where: Base-Base interactions energy: -1588.483 where: short stacking energy: -632.996 Base-Backbone interact. energy: -1.249 local terms energy: -686.821693 where: bonds (distance) C4'-P energy: -116.660 bonds (distance) P-C4' energy: -124.962 flat angles C4'-P-C4' energy: -151.835 flat angles P-C4'-P energy: -96.804 tors. eta vs tors. theta energy: -196.560 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2115.853528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.853528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.240272 (E_RNA) where: Base-Base interactions energy: -1475.651 where: short stacking energy: -618.664 Base-Backbone interact. energy: -2.582 local terms energy: -645.006841 where: bonds (distance) C4'-P energy: -113.266 bonds (distance) P-C4' energy: -108.923 flat angles C4'-P-C4' energy: -132.060 flat angles P-C4'-P energy: -92.692 tors. eta vs tors. theta energy: -198.066 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2084.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.089037 (E_RNA) where: Base-Base interactions energy: -1454.146 where: short stacking energy: -584.565 Base-Backbone interact. energy: 0.689 local terms energy: -635.632057 where: bonds (distance) C4'-P energy: -110.527 bonds (distance) P-C4' energy: -119.571 flat angles C4'-P-C4' energy: -132.640 flat angles P-C4'-P energy: -86.574 tors. eta vs tors. theta energy: -186.319 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2067.578393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.578393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.580952 (E_RNA) where: Base-Base interactions energy: -1440.607 where: short stacking energy: -613.806 Base-Backbone interact. energy: -0.719 local terms energy: -628.254808 where: bonds (distance) C4'-P energy: -100.681 bonds (distance) P-C4' energy: -109.685 flat angles C4'-P-C4' energy: -130.991 flat angles P-C4'-P energy: -95.047 tors. eta vs tors. theta energy: -191.850 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1873.707838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.707838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.084432 (E_RNA) where: Base-Base interactions energy: -1262.377 where: short stacking energy: -515.052 Base-Backbone interact. energy: -2.940 local terms energy: -611.767193 where: bonds (distance) C4'-P energy: -118.269 bonds (distance) P-C4' energy: -117.035 flat angles C4'-P-C4' energy: -125.253 flat angles P-C4'-P energy: -80.739 tors. eta vs tors. theta energy: -170.472 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1848.760766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.760766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.732130 (E_RNA) where: Base-Base interactions energy: -1278.365 where: short stacking energy: -519.176 Base-Backbone interact. energy: -4.089 local terms energy: -570.278045 where: bonds (distance) C4'-P energy: -107.427 bonds (distance) P-C4' energy: -99.954 flat angles C4'-P-C4' energy: -115.057 flat angles P-C4'-P energy: -85.213 tors. eta vs tors. theta energy: -162.628 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1741.224878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.224878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.585910 (E_RNA) where: Base-Base interactions energy: -1209.974 where: short stacking energy: -506.305 Base-Backbone interact. energy: -2.319 local terms energy: -531.292880 where: bonds (distance) C4'-P energy: -90.586 bonds (distance) P-C4' energy: -97.355 flat angles C4'-P-C4' energy: -120.548 flat angles P-C4'-P energy: -66.823 tors. eta vs tors. theta energy: -155.981 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1683.178460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.178460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.714868 (E_RNA) where: Base-Base interactions energy: -1147.291 where: short stacking energy: -472.593 Base-Backbone interact. energy: -0.198 local terms energy: -537.225858 where: bonds (distance) C4'-P energy: -106.496 bonds (distance) P-C4' energy: -94.483 flat angles C4'-P-C4' energy: -120.785 flat angles P-C4'-P energy: -78.001 tors. eta vs tors. theta energy: -137.461 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1677.142695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.142695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.599759 (E_RNA) where: Base-Base interactions energy: -1124.697 where: short stacking energy: -471.834 Base-Backbone interact. energy: -1.268 local terms energy: -555.635362 where: bonds (distance) C4'-P energy: -100.727 bonds (distance) P-C4' energy: -110.484 flat angles C4'-P-C4' energy: -118.627 flat angles P-C4'-P energy: -77.474 tors. eta vs tors. theta energy: -148.325 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1467.859558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.859558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.463472 (E_RNA) where: Base-Base interactions energy: -1035.234 where: short stacking energy: -395.405 Base-Backbone interact. energy: -2.365 local terms energy: -435.865360 where: bonds (distance) C4'-P energy: -91.546 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -103.202 flat angles P-C4'-P energy: -64.737 tors. eta vs tors. theta energy: -108.157 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2292.602486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.602486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.805006 (E_RNA) where: Base-Base interactions energy: -1604.523 where: short stacking energy: -642.371 Base-Backbone interact. energy: 0.346 local terms energy: -691.627421 where: bonds (distance) C4'-P energy: -127.615 bonds (distance) P-C4' energy: -121.810 flat angles C4'-P-C4' energy: -137.494 flat angles P-C4'-P energy: -102.306 tors. eta vs tors. theta energy: -202.403 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2105.006303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.006303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.187930 (E_RNA) where: Base-Base interactions energy: -1441.422 where: short stacking energy: -634.704 Base-Backbone interact. energy: -3.530 local terms energy: -667.236064 where: bonds (distance) C4'-P energy: -120.172 bonds (distance) P-C4' energy: -131.013 flat angles C4'-P-C4' energy: -130.436 flat angles P-C4'-P energy: -90.265 tors. eta vs tors. theta energy: -195.351 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2139.008454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.008454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.293719 (E_RNA) where: Base-Base interactions energy: -1486.590 where: short stacking energy: -603.201 Base-Backbone interact. energy: -1.183 local terms energy: -657.520827 where: bonds (distance) C4'-P energy: -108.845 bonds (distance) P-C4' energy: -123.737 flat angles C4'-P-C4' energy: -129.351 flat angles P-C4'-P energy: -103.145 tors. eta vs tors. theta energy: -192.443 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2064.029253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.029253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.181262 (E_RNA) where: Base-Base interactions energy: -1417.662 where: short stacking energy: -597.141 Base-Backbone interact. energy: -1.664 local terms energy: -647.855918 where: bonds (distance) C4'-P energy: -108.527 bonds (distance) P-C4' energy: -119.453 flat angles C4'-P-C4' energy: -131.143 flat angles P-C4'-P energy: -90.394 tors. eta vs tors. theta energy: -198.339 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1891.022850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.022850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.691983 (E_RNA) where: Base-Base interactions energy: -1284.903 where: short stacking energy: -540.737 Base-Backbone interact. energy: -2.205 local terms energy: -606.583932 where: bonds (distance) C4'-P energy: -129.229 bonds (distance) P-C4' energy: -113.450 flat angles C4'-P-C4' energy: -127.278 flat angles P-C4'-P energy: -81.765 tors. eta vs tors. theta energy: -154.863 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1779.027951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.027951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.233265 (E_RNA) where: Base-Base interactions energy: -1224.371 where: short stacking energy: -492.466 Base-Backbone interact. energy: 1.411 local terms energy: -559.272868 where: bonds (distance) C4'-P energy: -94.207 bonds (distance) P-C4' energy: -108.220 flat angles C4'-P-C4' energy: -127.861 flat angles P-C4'-P energy: -76.070 tors. eta vs tors. theta energy: -152.914 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1762.029053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.029053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.546418 (E_RNA) where: Base-Base interactions energy: -1201.649 where: short stacking energy: -490.160 Base-Backbone interact. energy: 0.405 local terms energy: -564.302408 where: bonds (distance) C4'-P energy: -109.864 bonds (distance) P-C4' energy: -114.286 flat angles C4'-P-C4' energy: -108.941 flat angles P-C4'-P energy: -81.806 tors. eta vs tors. theta energy: -149.404 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1618.923964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.923964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.458028 (E_RNA) where: Base-Base interactions energy: -1096.878 where: short stacking energy: -462.999 Base-Backbone interact. energy: -0.960 local terms energy: -524.619601 where: bonds (distance) C4'-P energy: -96.724 bonds (distance) P-C4' energy: -105.160 flat angles C4'-P-C4' energy: -113.793 flat angles P-C4'-P energy: -83.817 tors. eta vs tors. theta energy: -125.126 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1606.951570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.951570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.401507 (E_RNA) where: Base-Base interactions energy: -1088.821 where: short stacking energy: -438.274 Base-Backbone interact. energy: -3.048 local terms energy: -519.531778 where: bonds (distance) C4'-P energy: -103.101 bonds (distance) P-C4' energy: -102.559 flat angles C4'-P-C4' energy: -105.611 flat angles P-C4'-P energy: -70.599 tors. eta vs tors. theta energy: -137.662 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1482.525954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.525954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.859186 (E_RNA) where: Base-Base interactions energy: -1004.571 where: short stacking energy: -421.717 Base-Backbone interact. energy: -0.912 local terms energy: -480.376543 where: bonds (distance) C4'-P energy: -93.184 bonds (distance) P-C4' energy: -105.590 flat angles C4'-P-C4' energy: -97.665 flat angles P-C4'-P energy: -61.446 tors. eta vs tors. theta energy: -122.491 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2277.262441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.262441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.490617 (E_RNA) where: Base-Base interactions energy: -1585.610 where: short stacking energy: -640.848 Base-Backbone interact. energy: -3.269 local terms energy: -692.611833 where: bonds (distance) C4'-P energy: -115.443 bonds (distance) P-C4' energy: -133.825 flat angles C4'-P-C4' energy: -146.873 flat angles P-C4'-P energy: -95.473 tors. eta vs tors. theta energy: -200.998 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2133.621600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.621600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.390035 (E_RNA) where: Base-Base interactions energy: -1486.211 where: short stacking energy: -616.664 Base-Backbone interact. energy: -2.945 local terms energy: -653.233629 where: bonds (distance) C4'-P energy: -122.593 bonds (distance) P-C4' energy: -123.247 flat angles C4'-P-C4' energy: -127.711 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -190.330 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2117.938359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.938359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.127700 (E_RNA) where: Base-Base interactions energy: -1467.951 where: short stacking energy: -609.362 Base-Backbone interact. energy: -2.581 local terms energy: -654.595346 where: bonds (distance) C4'-P energy: -110.479 bonds (distance) P-C4' energy: -105.065 flat angles C4'-P-C4' energy: -143.243 flat angles P-C4'-P energy: -98.587 tors. eta vs tors. theta energy: -197.221 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2060.520972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.520972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.405153 (E_RNA) where: Base-Base interactions energy: -1440.560 where: short stacking energy: -619.892 Base-Backbone interact. energy: -2.593 local terms energy: -620.252534 where: bonds (distance) C4'-P energy: -106.839 bonds (distance) P-C4' energy: -96.980 flat angles C4'-P-C4' energy: -129.352 flat angles P-C4'-P energy: -83.604 tors. eta vs tors. theta energy: -203.479 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1944.152318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.152318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.058195 (E_RNA) where: Base-Base interactions energy: -1339.389 where: short stacking energy: -577.665 Base-Backbone interact. energy: -0.092 local terms energy: -607.577652 where: bonds (distance) C4'-P energy: -103.828 bonds (distance) P-C4' energy: -103.319 flat angles C4'-P-C4' energy: -138.392 flat angles P-C4'-P energy: -86.793 tors. eta vs tors. theta energy: -175.247 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1792.106199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.106199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.608939 (E_RNA) where: Base-Base interactions energy: -1220.544 where: short stacking energy: -517.714 Base-Backbone interact. energy: 2.213 local terms energy: -576.278501 where: bonds (distance) C4'-P energy: -114.377 bonds (distance) P-C4' energy: -104.106 flat angles C4'-P-C4' energy: -114.818 flat angles P-C4'-P energy: -82.216 tors. eta vs tors. theta energy: -160.762 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1798.110666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.110666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.965650 (E_RNA) where: Base-Base interactions energy: -1245.817 where: short stacking energy: -517.069 Base-Backbone interact. energy: -0.086 local terms energy: -556.063255 where: bonds (distance) C4'-P energy: -93.396 bonds (distance) P-C4' energy: -105.556 flat angles C4'-P-C4' energy: -122.842 flat angles P-C4'-P energy: -75.151 tors. eta vs tors. theta energy: -159.119 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1595.281747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.281747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.090271 (E_RNA) where: Base-Base interactions energy: -1081.424 where: short stacking energy: -435.543 Base-Backbone interact. energy: 0.052 local terms energy: -516.718226 where: bonds (distance) C4'-P energy: -113.607 bonds (distance) P-C4' energy: -108.898 flat angles C4'-P-C4' energy: -98.682 flat angles P-C4'-P energy: -72.227 tors. eta vs tors. theta energy: -123.304 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1628.687985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.687985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.716925 (E_RNA) where: Base-Base interactions energy: -1120.162 where: short stacking energy: -460.672 Base-Backbone interact. energy: 4.870 local terms energy: -516.424985 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -99.796 flat angles C4'-P-C4' energy: -127.471 flat angles P-C4'-P energy: -72.720 tors. eta vs tors. theta energy: -142.655 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1476.636367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.636367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.772610 (E_RNA) where: Base-Base interactions energy: -1012.683 where: short stacking energy: -391.876 Base-Backbone interact. energy: -2.374 local terms energy: -468.716547 where: bonds (distance) C4'-P energy: -88.365 bonds (distance) P-C4' energy: -95.124 flat angles C4'-P-C4' energy: -105.247 flat angles P-C4'-P energy: -70.659 tors. eta vs tors. theta energy: -109.320 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2306.210495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.210495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.574920 (E_RNA) where: Base-Base interactions energy: -1596.196 where: short stacking energy: -637.527 Base-Backbone interact. energy: -3.529 local terms energy: -707.849915 where: bonds (distance) C4'-P energy: -127.084 bonds (distance) P-C4' energy: -131.736 flat angles C4'-P-C4' energy: -142.737 flat angles P-C4'-P energy: -100.107 tors. eta vs tors. theta energy: -206.186 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2150.840006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.840006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.309622 (E_RNA) where: Base-Base interactions energy: -1485.756 where: short stacking energy: -619.014 Base-Backbone interact. energy: -2.662 local terms energy: -673.891543 where: bonds (distance) C4'-P energy: -134.096 bonds (distance) P-C4' energy: -119.193 flat angles C4'-P-C4' energy: -131.883 flat angles P-C4'-P energy: -97.957 tors. eta vs tors. theta energy: -190.762 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2111.332976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.332976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.316534 (E_RNA) where: Base-Base interactions energy: -1447.119 where: short stacking energy: -603.922 Base-Backbone interact. energy: -1.552 local terms energy: -665.644732 where: bonds (distance) C4'-P energy: -123.563 bonds (distance) P-C4' energy: -128.701 flat angles C4'-P-C4' energy: -132.951 flat angles P-C4'-P energy: -95.907 tors. eta vs tors. theta energy: -184.523 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2071.557144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.557144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.577575 (E_RNA) where: Base-Base interactions energy: -1452.714 where: short stacking energy: -586.570 Base-Backbone interact. energy: 0.210 local terms energy: -623.073345 where: bonds (distance) C4'-P energy: -98.957 bonds (distance) P-C4' energy: -109.602 flat angles C4'-P-C4' energy: -139.185 flat angles P-C4'-P energy: -83.383 tors. eta vs tors. theta energy: -191.946 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1938.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.135971 (E_RNA) where: Base-Base interactions energy: -1344.025 where: short stacking energy: -581.753 Base-Backbone interact. energy: 1.415 local terms energy: -597.526787 where: bonds (distance) C4'-P energy: -90.762 bonds (distance) P-C4' energy: -101.239 flat angles C4'-P-C4' energy: -131.289 flat angles P-C4'-P energy: -88.644 tors. eta vs tors. theta energy: -185.593 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1891.283335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.283335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.761082 (E_RNA) where: Base-Base interactions energy: -1315.805 where: short stacking energy: -553.568 Base-Backbone interact. energy: -2.177 local terms energy: -576.779632 where: bonds (distance) C4'-P energy: -105.386 bonds (distance) P-C4' energy: -110.711 flat angles C4'-P-C4' energy: -114.765 flat angles P-C4'-P energy: -75.668 tors. eta vs tors. theta energy: -170.248 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1771.147487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.147487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.041419 (E_RNA) where: Base-Base interactions energy: -1194.690 where: short stacking energy: -509.199 Base-Backbone interact. energy: -3.561 local terms energy: -576.789993 where: bonds (distance) C4'-P energy: -106.620 bonds (distance) P-C4' energy: -116.344 flat angles C4'-P-C4' energy: -124.514 flat angles P-C4'-P energy: -75.844 tors. eta vs tors. theta energy: -153.468 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1653.302645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.302645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.455720 (E_RNA) where: Base-Base interactions energy: -1122.277 where: short stacking energy: -458.852 Base-Backbone interact. energy: -2.181 local terms energy: -530.997174 where: bonds (distance) C4'-P energy: -101.702 bonds (distance) P-C4' energy: -99.603 flat angles C4'-P-C4' energy: -123.112 flat angles P-C4'-P energy: -70.641 tors. eta vs tors. theta energy: -135.939 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1550.483081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.483081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.931334 (E_RNA) where: Base-Base interactions energy: -1043.642 where: short stacking energy: -435.900 Base-Backbone interact. energy: -3.190 local terms energy: -507.099758 where: bonds (distance) C4'-P energy: -106.579 bonds (distance) P-C4' energy: -96.593 flat angles C4'-P-C4' energy: -122.509 flat angles P-C4'-P energy: -69.502 tors. eta vs tors. theta energy: -111.918 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1449.044865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.044865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.720741 (E_RNA) where: Base-Base interactions energy: -1007.899 where: short stacking energy: -384.974 Base-Backbone interact. energy: -1.956 local terms energy: -448.865436 where: bonds (distance) C4'-P energy: -91.479 bonds (distance) P-C4' energy: -103.214 flat angles C4'-P-C4' energy: -107.939 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -105.587 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2275.037654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.037654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.825440 (E_RNA) where: Base-Base interactions energy: -1598.906 where: short stacking energy: -647.522 Base-Backbone interact. energy: -0.830 local terms energy: -677.089027 where: bonds (distance) C4'-P energy: -125.796 bonds (distance) P-C4' energy: -127.353 flat angles C4'-P-C4' energy: -132.931 flat angles P-C4'-P energy: -83.291 tors. eta vs tors. theta energy: -207.718 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2137.972768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.972768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.390077 (E_RNA) where: Base-Base interactions energy: -1478.165 where: short stacking energy: -608.485 Base-Backbone interact. energy: -3.232 local terms energy: -662.992863 where: bonds (distance) C4'-P energy: -138.396 bonds (distance) P-C4' energy: -117.501 flat angles C4'-P-C4' energy: -142.871 flat angles P-C4'-P energy: -70.846 tors. eta vs tors. theta energy: -193.378 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2097.285561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.285561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.374117 (E_RNA) where: Base-Base interactions energy: -1454.523 where: short stacking energy: -611.392 Base-Backbone interact. energy: -0.917 local terms energy: -644.933737 where: bonds (distance) C4'-P energy: -118.569 bonds (distance) P-C4' energy: -107.345 flat angles C4'-P-C4' energy: -140.506 flat angles P-C4'-P energy: -90.174 tors. eta vs tors. theta energy: -188.340 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2076.050050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.050050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.680302 (E_RNA) where: Base-Base interactions energy: -1440.656 where: short stacking energy: -612.723 Base-Backbone interact. energy: -0.509 local terms energy: -637.516161 where: bonds (distance) C4'-P energy: -114.035 bonds (distance) P-C4' energy: -111.643 flat angles C4'-P-C4' energy: -131.751 flat angles P-C4'-P energy: -82.780 tors. eta vs tors. theta energy: -197.308 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1907.374583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.374583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.786190 (E_RNA) where: Base-Base interactions energy: -1303.182 where: short stacking energy: -535.675 Base-Backbone interact. energy: -3.011 local terms energy: -604.593509 where: bonds (distance) C4'-P energy: -103.366 bonds (distance) P-C4' energy: -110.817 flat angles C4'-P-C4' energy: -133.030 flat angles P-C4'-P energy: -95.371 tors. eta vs tors. theta energy: -162.010 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1824.131839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.131839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.351500 (E_RNA) where: Base-Base interactions energy: -1226.256 where: short stacking energy: -515.698 Base-Backbone interact. energy: -2.781 local terms energy: -600.314694 where: bonds (distance) C4'-P energy: -122.086 bonds (distance) P-C4' energy: -111.944 flat angles C4'-P-C4' energy: -129.917 flat angles P-C4'-P energy: -70.110 tors. eta vs tors. theta energy: -166.258 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1749.267401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.267401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.536919 (E_RNA) where: Base-Base interactions energy: -1220.222 where: short stacking energy: -496.839 Base-Backbone interact. energy: 5.099 local terms energy: -536.414205 where: bonds (distance) C4'-P energy: -88.681 bonds (distance) P-C4' energy: -91.301 flat angles C4'-P-C4' energy: -126.143 flat angles P-C4'-P energy: -77.032 tors. eta vs tors. theta energy: -153.257 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1631.524778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.524778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.313906 (E_RNA) where: Base-Base interactions energy: -1110.928 where: short stacking energy: -475.461 Base-Backbone interact. energy: 0.376 local terms energy: -523.762068 where: bonds (distance) C4'-P energy: -102.070 bonds (distance) P-C4' energy: -103.853 flat angles C4'-P-C4' energy: -111.532 flat angles P-C4'-P energy: -73.818 tors. eta vs tors. theta energy: -132.489 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1584.785363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.785363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.813257 (E_RNA) where: Base-Base interactions energy: -1091.113 where: short stacking energy: -489.958 Base-Backbone interact. energy: -0.839 local terms energy: -495.861123 where: bonds (distance) C4'-P energy: -78.001 bonds (distance) P-C4' energy: -115.218 flat angles C4'-P-C4' energy: -115.900 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -143.203 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1450.343539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.343539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.917235 (E_RNA) where: Base-Base interactions energy: -988.381 where: short stacking energy: -366.735 Base-Backbone interact. energy: 1.113 local terms energy: -470.648749 where: bonds (distance) C4'-P energy: -88.871 bonds (distance) P-C4' energy: -108.565 flat angles C4'-P-C4' energy: -102.362 flat angles P-C4'-P energy: -61.862 tors. eta vs tors. theta energy: -108.988 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2281.983114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.983114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.213604 (E_RNA) where: Base-Base interactions energy: -1578.482 where: short stacking energy: -667.595 Base-Backbone interact. energy: -1.888 local terms energy: -704.842934 where: bonds (distance) C4'-P energy: -110.514 bonds (distance) P-C4' energy: -138.424 flat angles C4'-P-C4' energy: -142.814 flat angles P-C4'-P energy: -107.553 tors. eta vs tors. theta energy: -205.537 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2115.631542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.631542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.717668 (E_RNA) where: Base-Base interactions energy: -1467.537 where: short stacking energy: -627.007 Base-Backbone interact. energy: -4.965 local terms energy: -650.215162 where: bonds (distance) C4'-P energy: -116.654 bonds (distance) P-C4' energy: -125.197 flat angles C4'-P-C4' energy: -127.621 flat angles P-C4'-P energy: -83.982 tors. eta vs tors. theta energy: -196.761 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2056.275551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.275551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.254836 (E_RNA) where: Base-Base interactions energy: -1438.242 where: short stacking energy: -580.340 Base-Backbone interact. energy: -1.826 local terms energy: -619.187335 where: bonds (distance) C4'-P energy: -115.268 bonds (distance) P-C4' energy: -109.212 flat angles C4'-P-C4' energy: -137.166 flat angles P-C4'-P energy: -78.750 tors. eta vs tors. theta energy: -178.791 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2036.787708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.787708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.050483 (E_RNA) where: Base-Base interactions energy: -1421.253 where: short stacking energy: -599.551 Base-Backbone interact. energy: -0.290 local terms energy: -617.507926 where: bonds (distance) C4'-P energy: -101.391 bonds (distance) P-C4' energy: -120.758 flat angles C4'-P-C4' energy: -128.426 flat angles P-C4'-P energy: -89.224 tors. eta vs tors. theta energy: -177.709 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1912.707584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.707584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.367181 (E_RNA) where: Base-Base interactions energy: -1313.231 where: short stacking energy: -538.950 Base-Backbone interact. energy: 0.459 local terms energy: -603.595569 where: bonds (distance) C4'-P energy: -102.640 bonds (distance) P-C4' energy: -128.861 flat angles C4'-P-C4' energy: -121.729 flat angles P-C4'-P energy: -84.010 tors. eta vs tors. theta energy: -166.355 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1869.476548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.476548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.653921 (E_RNA) where: Base-Base interactions energy: -1287.841 where: short stacking energy: -535.121 Base-Backbone interact. energy: 0.565 local terms energy: -586.377456 where: bonds (distance) C4'-P energy: -103.204 bonds (distance) P-C4' energy: -96.818 flat angles C4'-P-C4' energy: -125.879 flat angles P-C4'-P energy: -90.117 tors. eta vs tors. theta energy: -170.359 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1799.463120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.463120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.816354 (E_RNA) where: Base-Base interactions energy: -1218.576 where: short stacking energy: -494.597 Base-Backbone interact. energy: -3.782 local terms energy: -579.459132 where: bonds (distance) C4'-P energy: -119.492 bonds (distance) P-C4' energy: -94.651 flat angles C4'-P-C4' energy: -130.491 flat angles P-C4'-P energy: -79.399 tors. eta vs tors. theta energy: -155.426 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1682.965504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.965504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.444126 (E_RNA) where: Base-Base interactions energy: -1141.981 where: short stacking energy: -468.998 Base-Backbone interact. energy: -1.662 local terms energy: -543.800848 where: bonds (distance) C4'-P energy: -94.608 bonds (distance) P-C4' energy: -129.285 flat angles C4'-P-C4' energy: -119.847 flat angles P-C4'-P energy: -69.284 tors. eta vs tors. theta energy: -130.777 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1617.726949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.726949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.962755 (E_RNA) where: Base-Base interactions energy: -1120.840 where: short stacking energy: -460.035 Base-Backbone interact. energy: -1.017 local terms energy: -499.105552 where: bonds (distance) C4'-P energy: -98.370 bonds (distance) P-C4' energy: -78.766 flat angles C4'-P-C4' energy: -109.366 flat angles P-C4'-P energy: -77.190 tors. eta vs tors. theta energy: -135.414 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1468.156132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.156132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.141688 (E_RNA) where: Base-Base interactions energy: -993.616 where: short stacking energy: -405.394 Base-Backbone interact. energy: -1.339 local terms energy: -480.186672 where: bonds (distance) C4'-P energy: -91.742 bonds (distance) P-C4' energy: -120.564 flat angles C4'-P-C4' energy: -104.995 flat angles P-C4'-P energy: -63.039 tors. eta vs tors. theta energy: -99.847 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2294.797794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.797794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.232455 (E_RNA) where: Base-Base interactions energy: -1596.464 where: short stacking energy: -671.589 Base-Backbone interact. energy: -0.214 local terms energy: -699.554221 where: bonds (distance) C4'-P energy: -120.178 bonds (distance) P-C4' energy: -120.159 flat angles C4'-P-C4' energy: -143.662 flat angles P-C4'-P energy: -107.911 tors. eta vs tors. theta energy: -207.644 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2102.268298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.268298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.851734 (E_RNA) where: Base-Base interactions energy: -1455.742 where: short stacking energy: -598.653 Base-Backbone interact. energy: -1.263 local terms energy: -653.846753 where: bonds (distance) C4'-P energy: -123.950 bonds (distance) P-C4' energy: -114.091 flat angles C4'-P-C4' energy: -134.387 flat angles P-C4'-P energy: -99.997 tors. eta vs tors. theta energy: -181.422 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2051.315046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.315046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.605555 (E_RNA) where: Base-Base interactions energy: -1398.395 where: short stacking energy: -597.810 Base-Backbone interact. energy: -1.768 local terms energy: -653.442949 where: bonds (distance) C4'-P energy: -121.068 bonds (distance) P-C4' energy: -122.474 flat angles C4'-P-C4' energy: -127.501 flat angles P-C4'-P energy: -95.641 tors. eta vs tors. theta energy: -186.760 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2027.260749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.260749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.143821 (E_RNA) where: Base-Base interactions energy: -1405.350 where: short stacking energy: -567.301 Base-Backbone interact. energy: -0.434 local terms energy: -625.359857 where: bonds (distance) C4'-P energy: -107.961 bonds (distance) P-C4' energy: -109.538 flat angles C4'-P-C4' energy: -140.369 flat angles P-C4'-P energy: -83.353 tors. eta vs tors. theta energy: -184.138 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1915.770786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.770786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.888853 (E_RNA) where: Base-Base interactions energy: -1334.775 where: short stacking energy: -567.373 Base-Backbone interact. energy: -3.658 local terms energy: -582.456532 where: bonds (distance) C4'-P energy: -101.542 bonds (distance) P-C4' energy: -103.550 flat angles C4'-P-C4' energy: -129.002 flat angles P-C4'-P energy: -85.846 tors. eta vs tors. theta energy: -162.516 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1868.569690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.569690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.597640 (E_RNA) where: Base-Base interactions energy: -1299.268 where: short stacking energy: -536.794 Base-Backbone interact. energy: 0.036 local terms energy: -573.365195 where: bonds (distance) C4'-P energy: -105.142 bonds (distance) P-C4' energy: -93.430 flat angles C4'-P-C4' energy: -133.119 flat angles P-C4'-P energy: -77.581 tors. eta vs tors. theta energy: -164.094 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1730.922115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.922115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.673097 (E_RNA) where: Base-Base interactions energy: -1195.846 where: short stacking energy: -518.480 Base-Backbone interact. energy: -1.426 local terms energy: -537.400850 where: bonds (distance) C4'-P energy: -95.053 bonds (distance) P-C4' energy: -102.308 flat angles C4'-P-C4' energy: -115.618 flat angles P-C4'-P energy: -80.968 tors. eta vs tors. theta energy: -143.453 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1650.679761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.679761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.785668 (E_RNA) where: Base-Base interactions energy: -1126.800 where: short stacking energy: -470.651 Base-Backbone interact. energy: 0.945 local terms energy: -529.930578 where: bonds (distance) C4'-P energy: -100.409 bonds (distance) P-C4' energy: -111.697 flat angles C4'-P-C4' energy: -122.600 flat angles P-C4'-P energy: -70.887 tors. eta vs tors. theta energy: -124.337 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1605.952463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.952463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.889774 (E_RNA) where: Base-Base interactions energy: -1075.167 where: short stacking energy: -455.860 Base-Backbone interact. energy: -1.355 local terms energy: -534.366945 where: bonds (distance) C4'-P energy: -113.428 bonds (distance) P-C4' energy: -101.130 flat angles C4'-P-C4' energy: -107.563 flat angles P-C4'-P energy: -78.781 tors. eta vs tors. theta energy: -133.465 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1385.892119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.892119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.550162 (E_RNA) where: Base-Base interactions energy: -949.267 where: short stacking energy: -373.858 Base-Backbone interact. energy: 0.184 local terms energy: -448.467549 where: bonds (distance) C4'-P energy: -101.645 bonds (distance) P-C4' energy: -82.732 flat angles C4'-P-C4' energy: -101.762 flat angles P-C4'-P energy: -59.937 tors. eta vs tors. theta energy: -102.392 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2286.861606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.861606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.099234 (E_RNA) where: Base-Base interactions energy: -1578.209 where: short stacking energy: -661.258 Base-Backbone interact. energy: -1.385 local terms energy: -709.505841 where: bonds (distance) C4'-P energy: -118.766 bonds (distance) P-C4' energy: -128.093 flat angles C4'-P-C4' energy: -147.878 flat angles P-C4'-P energy: -103.284 tors. eta vs tors. theta energy: -211.484 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2118.953017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.953017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.618009 (E_RNA) where: Base-Base interactions energy: -1474.547 where: short stacking energy: -621.208 Base-Backbone interact. energy: -1.958 local terms energy: -650.113702 where: bonds (distance) C4'-P energy: -116.695 bonds (distance) P-C4' energy: -130.660 flat angles C4'-P-C4' energy: -124.889 flat angles P-C4'-P energy: -87.206 tors. eta vs tors. theta energy: -190.663 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2045.396641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.396641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.381787 (E_RNA) where: Base-Base interactions energy: -1402.020 where: short stacking energy: -583.211 Base-Backbone interact. energy: -0.097 local terms energy: -645.265467 where: bonds (distance) C4'-P energy: -121.024 bonds (distance) P-C4' energy: -124.391 flat angles C4'-P-C4' energy: -129.646 flat angles P-C4'-P energy: -97.918 tors. eta vs tors. theta energy: -172.287 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2020.306583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.306583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.532987 (E_RNA) where: Base-Base interactions energy: -1403.638 where: short stacking energy: -611.063 Base-Backbone interact. energy: -2.325 local terms energy: -616.569742 where: bonds (distance) C4'-P energy: -93.367 bonds (distance) P-C4' energy: -116.970 flat angles C4'-P-C4' energy: -129.536 flat angles P-C4'-P energy: -86.570 tors. eta vs tors. theta energy: -190.126 Dist. restrs. and SS energy: 2.226 (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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1912.155656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.155656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.916443 (E_RNA) where: Base-Base interactions energy: -1301.773 where: short stacking energy: -540.758 Base-Backbone interact. energy: -2.101 local terms energy: -614.042381 where: bonds (distance) C4'-P energy: -111.841 bonds (distance) P-C4' energy: -111.621 flat angles C4'-P-C4' energy: -123.461 flat angles P-C4'-P energy: -87.214 tors. eta vs tors. theta energy: -179.906 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1836.865900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.865900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.212443 (E_RNA) where: Base-Base interactions energy: -1270.821 where: short stacking energy: -531.509 Base-Backbone interact. energy: -1.906 local terms energy: -566.485259 where: bonds (distance) C4'-P energy: -78.300 bonds (distance) P-C4' energy: -114.023 flat angles C4'-P-C4' energy: -121.544 flat angles P-C4'-P energy: -91.419 tors. eta vs tors. theta energy: -161.200 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1804.061019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.061019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.841989 (E_RNA) where: Base-Base interactions energy: -1232.596 where: short stacking energy: -510.081 Base-Backbone interact. energy: -1.387 local terms energy: -574.858434 where: bonds (distance) C4'-P energy: -102.867 bonds (distance) P-C4' energy: -108.841 flat angles C4'-P-C4' energy: -122.358 flat angles P-C4'-P energy: -85.409 tors. eta vs tors. theta energy: -155.384 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1665.193527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.193527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.198673 (E_RNA) where: Base-Base interactions energy: -1140.766 where: short stacking energy: -460.044 Base-Backbone interact. energy: -1.648 local terms energy: -525.784777 where: bonds (distance) C4'-P energy: -82.953 bonds (distance) P-C4' energy: -112.972 flat angles C4'-P-C4' energy: -121.244 flat angles P-C4'-P energy: -76.325 tors. eta vs tors. theta energy: -132.290 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1617.143882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.143882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.977831 (E_RNA) where: Base-Base interactions energy: -1146.223 where: short stacking energy: -481.633 Base-Backbone interact. energy: -2.371 local terms energy: -471.384558 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -74.252 flat angles C4'-P-C4' energy: -110.242 flat angles P-C4'-P energy: -71.031 tors. eta vs tors. theta energy: -146.315 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1402.264676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.887602 (E_RNA) where: Base-Base interactions energy: -967.173 where: short stacking energy: -397.740 Base-Backbone interact. energy: -3.847 local terms energy: -443.867844 where: bonds (distance) C4'-P energy: -91.378 bonds (distance) P-C4' energy: -89.661 flat angles C4'-P-C4' energy: -114.504 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -100.804 Dist. restrs. and SS energy: 12.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2288.254819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.254819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.026877 (E_RNA) where: Base-Base interactions energy: -1592.065 where: short stacking energy: -643.387 Base-Backbone interact. energy: -2.403 local terms energy: -696.559379 where: bonds (distance) C4'-P energy: -113.906 bonds (distance) P-C4' energy: -132.684 flat angles C4'-P-C4' energy: -146.894 flat angles P-C4'-P energy: -98.323 tors. eta vs tors. theta energy: -204.752 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2107.122914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.122914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.215851 (E_RNA) where: Base-Base interactions energy: -1462.060 where: short stacking energy: -612.967 Base-Backbone interact. energy: -0.153 local terms energy: -652.003186 where: bonds (distance) C4'-P energy: -109.962 bonds (distance) P-C4' energy: -124.378 flat angles C4'-P-C4' energy: -139.557 flat angles P-C4'-P energy: -89.898 tors. eta vs tors. theta energy: -188.208 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2128.693510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.693510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.806569 (E_RNA) where: Base-Base interactions energy: -1472.394 where: short stacking energy: -632.862 Base-Backbone interact. energy: -1.190 local terms energy: -657.222884 where: bonds (distance) C4'-P energy: -102.099 bonds (distance) P-C4' energy: -116.299 flat angles C4'-P-C4' energy: -150.424 flat angles P-C4'-P energy: -90.855 tors. eta vs tors. theta energy: -197.546 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1998.664089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.664089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.601249 (E_RNA) where: Base-Base interactions energy: -1364.435 where: short stacking energy: -566.748 Base-Backbone interact. energy: -5.031 local terms energy: -632.135367 where: bonds (distance) C4'-P energy: -124.765 bonds (distance) P-C4' energy: -100.356 flat angles C4'-P-C4' energy: -136.027 flat angles P-C4'-P energy: -93.720 tors. eta vs tors. theta energy: -177.268 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1922.417262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.417262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.889816 (E_RNA) where: Base-Base interactions energy: -1323.323 where: short stacking energy: -568.856 Base-Backbone interact. energy: -1.962 local terms energy: -602.605106 where: bonds (distance) C4'-P energy: -106.116 bonds (distance) P-C4' energy: -107.163 flat angles C4'-P-C4' energy: -135.275 flat angles P-C4'-P energy: -74.988 tors. eta vs tors. theta energy: -179.063 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1872.525827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.525827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.368611 (E_RNA) where: Base-Base interactions energy: -1296.964 where: short stacking energy: -528.739 Base-Backbone interact. energy: -2.778 local terms energy: -574.626199 where: bonds (distance) C4'-P energy: -92.451 bonds (distance) P-C4' energy: -109.664 flat angles C4'-P-C4' energy: -132.030 flat angles P-C4'-P energy: -74.363 tors. eta vs tors. theta energy: -166.118 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1740.292883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.292883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.230044 (E_RNA) where: Base-Base interactions energy: -1173.232 where: short stacking energy: -487.983 Base-Backbone interact. energy: -2.120 local terms energy: -567.878201 where: bonds (distance) C4'-P energy: -102.110 bonds (distance) P-C4' energy: -111.167 flat angles C4'-P-C4' energy: -130.177 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -147.213 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1642.349488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.349488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.567042 (E_RNA) where: Base-Base interactions energy: -1161.020 where: short stacking energy: -486.700 Base-Backbone interact. energy: 2.124 local terms energy: -488.670807 where: bonds (distance) C4'-P energy: -93.938 bonds (distance) P-C4' energy: -75.008 flat angles C4'-P-C4' energy: -117.517 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -130.789 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1558.948466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.948466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.739084 (E_RNA) where: Base-Base interactions energy: -1074.765 where: short stacking energy: -453.326 Base-Backbone interact. energy: 2.922 local terms energy: -492.896048 where: bonds (distance) C4'-P energy: -101.649 bonds (distance) P-C4' energy: -106.387 flat angles C4'-P-C4' energy: -113.483 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -110.677 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1429.993802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.993802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.598200 (E_RNA) where: Base-Base interactions energy: -985.386 where: short stacking energy: -391.524 Base-Backbone interact. energy: 1.911 local terms energy: -451.123365 where: bonds (distance) C4'-P energy: -84.752 bonds (distance) P-C4' energy: -85.833 flat angles C4'-P-C4' energy: -98.909 flat angles P-C4'-P energy: -71.441 tors. eta vs tors. theta energy: -110.189 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2291.359433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.359433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.852151 (E_RNA) where: Base-Base interactions energy: -1585.806 where: short stacking energy: -661.199 Base-Backbone interact. energy: -2.545 local terms energy: -705.501352 where: bonds (distance) C4'-P energy: -127.856 bonds (distance) P-C4' energy: -118.727 flat angles C4'-P-C4' energy: -146.454 flat angles P-C4'-P energy: -100.013 tors. eta vs tors. theta energy: -212.452 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2121.653640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.653640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.046777 (E_RNA) where: Base-Base interactions energy: -1467.381 where: short stacking energy: -616.276 Base-Backbone interact. energy: -2.020 local terms energy: -659.646057 where: bonds (distance) C4'-P energy: -122.661 bonds (distance) P-C4' energy: -115.983 flat angles C4'-P-C4' energy: -132.633 flat angles P-C4'-P energy: -94.298 tors. eta vs tors. theta energy: -194.072 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2118.513704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.513704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.453746 (E_RNA) where: Base-Base interactions energy: -1452.295 where: short stacking energy: -618.256 Base-Backbone interact. energy: -3.611 local terms energy: -664.547437 where: bonds (distance) C4'-P energy: -110.906 bonds (distance) P-C4' energy: -117.271 flat angles C4'-P-C4' energy: -132.810 flat angles P-C4'-P energy: -94.047 tors. eta vs tors. theta energy: -209.513 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1953.241487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.241487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.511249 (E_RNA) where: Base-Base interactions energy: -1324.698 where: short stacking energy: -534.103 Base-Backbone interact. energy: -2.624 local terms energy: -628.188786 where: bonds (distance) C4'-P energy: -128.469 bonds (distance) P-C4' energy: -122.126 flat angles C4'-P-C4' energy: -125.437 flat angles P-C4'-P energy: -99.416 tors. eta vs tors. theta energy: -152.740 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1941.981609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.981609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.423782 (E_RNA) where: Base-Base interactions energy: -1358.476 where: short stacking energy: -535.925 Base-Backbone interact. energy: -1.126 local terms energy: -585.821480 where: bonds (distance) C4'-P energy: -112.615 bonds (distance) P-C4' energy: -122.715 flat angles C4'-P-C4' energy: -109.133 flat angles P-C4'-P energy: -65.435 tors. eta vs tors. theta energy: -175.924 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1838.723913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.723913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.602118 (E_RNA) where: Base-Base interactions energy: -1237.838 where: short stacking energy: -524.421 Base-Backbone interact. energy: 0.866 local terms energy: -605.630004 where: bonds (distance) C4'-P energy: -98.898 bonds (distance) P-C4' energy: -130.197 flat angles C4'-P-C4' energy: -119.339 flat angles P-C4'-P energy: -89.793 tors. eta vs tors. theta energy: -167.403 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1791.394388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.394388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.423516 (E_RNA) where: Base-Base interactions energy: -1233.677 where: short stacking energy: -517.158 Base-Backbone interact. energy: -1.756 local terms energy: -557.990661 where: bonds (distance) C4'-P energy: -74.855 bonds (distance) P-C4' energy: -106.392 flat angles C4'-P-C4' energy: -130.583 flat angles P-C4'-P energy: -80.778 tors. eta vs tors. theta energy: -165.383 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1663.140439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.140439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.367622 (E_RNA) where: Base-Base interactions energy: -1136.328 where: short stacking energy: -470.189 Base-Backbone interact. energy: 1.913 local terms energy: -535.952933 where: bonds (distance) C4'-P energy: -92.089 bonds (distance) P-C4' energy: -96.784 flat angles C4'-P-C4' energy: -136.371 flat angles P-C4'-P energy: -77.924 tors. eta vs tors. theta energy: -132.785 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1511.967549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.967549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.247705 (E_RNA) where: Base-Base interactions energy: -1038.796 where: short stacking energy: -406.347 Base-Backbone interact. energy: -2.345 local terms energy: -478.107086 where: bonds (distance) C4'-P energy: -97.625 bonds (distance) P-C4' energy: -93.053 flat angles C4'-P-C4' energy: -109.226 flat angles P-C4'-P energy: -60.076 tors. eta vs tors. theta energy: -118.126 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1452.708465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.708465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.453987 (E_RNA) where: Base-Base interactions energy: -975.912 where: short stacking energy: -404.439 Base-Backbone interact. energy: -4.656 local terms energy: -475.885550 where: bonds (distance) C4'-P energy: -76.763 bonds (distance) P-C4' energy: -104.861 flat angles C4'-P-C4' energy: -104.789 flat angles P-C4'-P energy: -65.848 tors. eta vs tors. theta energy: -123.624 Dist. restrs. and SS energy: 3.746 (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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2282.279534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.279534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.140030 (E_RNA) where: Base-Base interactions energy: -1565.676 where: short stacking energy: -649.447 Base-Backbone interact. energy: -3.116 local terms energy: -715.347747 where: bonds (distance) C4'-P energy: -126.569 bonds (distance) P-C4' energy: -127.541 flat angles C4'-P-C4' energy: -142.377 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -214.716 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2132.106884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.106884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.759507 (E_RNA) where: Base-Base interactions energy: -1483.119 where: short stacking energy: -639.308 Base-Backbone interact. energy: -1.643 local terms energy: -656.997692 where: bonds (distance) C4'-P energy: -121.095 bonds (distance) P-C4' energy: -116.705 flat angles C4'-P-C4' energy: -140.545 flat angles P-C4'-P energy: -77.031 tors. eta vs tors. theta energy: -201.622 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2128.226898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.226898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.257710 (E_RNA) where: Base-Base interactions energy: -1470.769 where: short stacking energy: -614.488 Base-Backbone interact. energy: -2.328 local terms energy: -658.160811 where: bonds (distance) C4'-P energy: -113.779 bonds (distance) P-C4' energy: -119.927 flat angles C4'-P-C4' energy: -132.933 flat angles P-C4'-P energy: -91.405 tors. eta vs tors. theta energy: -200.117 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1997.207222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.207222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.808468 (E_RNA) where: Base-Base interactions energy: -1371.875 where: short stacking energy: -573.162 Base-Backbone interact. energy: -1.352 local terms energy: -626.582151 where: bonds (distance) C4'-P energy: -121.432 bonds (distance) P-C4' energy: -101.931 flat angles C4'-P-C4' energy: -136.432 flat angles P-C4'-P energy: -89.726 tors. eta vs tors. theta energy: -177.061 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1919.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.350066 (E_RNA) where: Base-Base interactions energy: -1324.717 where: short stacking energy: -546.418 Base-Backbone interact. energy: -2.567 local terms energy: -598.066402 where: bonds (distance) C4'-P energy: -117.451 bonds (distance) P-C4' energy: -107.700 flat angles C4'-P-C4' energy: -118.674 flat angles P-C4'-P energy: -73.999 tors. eta vs tors. theta energy: -180.242 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1854.830383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.830383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.409420 (E_RNA) where: Base-Base interactions energy: -1268.972 where: short stacking energy: -549.502 Base-Backbone interact. energy: -1.401 local terms energy: -591.036571 where: bonds (distance) C4'-P energy: -100.044 bonds (distance) P-C4' energy: -118.393 flat angles C4'-P-C4' energy: -130.510 flat angles P-C4'-P energy: -73.636 tors. eta vs tors. theta energy: -168.453 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1734.466245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.466245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.263792 (E_RNA) where: Base-Base interactions energy: -1191.091 where: short stacking energy: -513.464 Base-Backbone interact. energy: -0.336 local terms energy: -544.836418 where: bonds (distance) C4'-P energy: -92.286 bonds (distance) P-C4' energy: -112.827 flat angles C4'-P-C4' energy: -116.041 flat angles P-C4'-P energy: -73.923 tors. eta vs tors. theta energy: -149.758 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1711.813430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.813430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.082573 (E_RNA) where: Base-Base interactions energy: -1175.168 where: short stacking energy: -499.761 Base-Backbone interact. energy: -0.128 local terms energy: -538.786141 where: bonds (distance) C4'-P energy: -109.768 bonds (distance) P-C4' energy: -105.510 flat angles C4'-P-C4' energy: -109.604 flat angles P-C4'-P energy: -62.778 tors. eta vs tors. theta energy: -151.126 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1593.686275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.686275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.748345 (E_RNA) where: Base-Base interactions energy: -1109.878 where: short stacking energy: -436.508 Base-Backbone interact. energy: 1.333 local terms energy: -489.203687 where: bonds (distance) C4'-P energy: -105.073 bonds (distance) P-C4' energy: -92.372 flat angles C4'-P-C4' energy: -99.636 flat angles P-C4'-P energy: -76.997 tors. eta vs tors. theta energy: -115.125 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1486.078591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.078591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.858483 (E_RNA) where: Base-Base interactions energy: -1017.836 where: short stacking energy: -402.769 Base-Backbone interact. energy: 4.527 local terms energy: -476.548777 where: bonds (distance) C4'-P energy: -92.133 bonds (distance) P-C4' energy: -92.716 flat angles C4'-P-C4' energy: -114.126 flat angles P-C4'-P energy: -62.001 tors. eta vs tors. theta energy: -115.573 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2299.349616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.244172 (E_RNA) where: Base-Base interactions energy: -1608.511 where: short stacking energy: -672.208 Base-Backbone interact. energy: -0.765 local terms energy: -691.968726 where: bonds (distance) C4'-P energy: -117.905 bonds (distance) P-C4' energy: -121.381 flat angles C4'-P-C4' energy: -145.485 flat angles P-C4'-P energy: -91.584 tors. eta vs tors. theta energy: -215.613 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2174.822285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.822285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.125938 (E_RNA) where: Base-Base interactions energy: -1504.282 where: short stacking energy: -620.251 Base-Backbone interact. energy: -1.609 local terms energy: -672.234217 where: bonds (distance) C4'-P energy: -111.634 bonds (distance) P-C4' energy: -121.462 flat angles C4'-P-C4' energy: -134.706 flat angles P-C4'-P energy: -103.005 tors. eta vs tors. theta energy: -201.428 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2056.181245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.181245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.868202 (E_RNA) where: Base-Base interactions energy: -1433.315 where: short stacking energy: -604.693 Base-Backbone interact. energy: -1.731 local terms energy: -630.822167 where: bonds (distance) C4'-P energy: -106.382 bonds (distance) P-C4' energy: -108.469 flat angles C4'-P-C4' energy: -132.535 flat angles P-C4'-P energy: -79.702 tors. eta vs tors. theta energy: -203.734 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1992.126040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.126040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.145405 (E_RNA) where: Base-Base interactions energy: -1357.628 where: short stacking energy: -570.434 Base-Backbone interact. energy: -3.800 local terms energy: -632.718170 where: bonds (distance) C4'-P energy: -112.942 bonds (distance) P-C4' energy: -117.316 flat angles C4'-P-C4' energy: -136.912 flat angles P-C4'-P energy: -89.180 tors. eta vs tors. theta energy: -176.368 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1946.342343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.342343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.212339 (E_RNA) where: Base-Base interactions energy: -1322.062 where: short stacking energy: -575.426 Base-Backbone interact. energy: -0.109 local terms energy: -626.040880 where: bonds (distance) C4'-P energy: -114.336 bonds (distance) P-C4' energy: -109.146 flat angles C4'-P-C4' energy: -126.772 flat angles P-C4'-P energy: -93.681 tors. eta vs tors. theta energy: -182.106 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1843.708574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.708574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.746548 (E_RNA) where: Base-Base interactions energy: -1279.690 where: short stacking energy: -547.144 Base-Backbone interact. energy: -4.020 local terms energy: -567.037065 where: bonds (distance) C4'-P energy: -99.329 bonds (distance) P-C4' energy: -106.830 flat angles C4'-P-C4' energy: -123.378 flat angles P-C4'-P energy: -70.218 tors. eta vs tors. theta energy: -167.283 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1762.193487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.193487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.217653 (E_RNA) where: Base-Base interactions energy: -1216.780 where: short stacking energy: -519.129 Base-Backbone interact. energy: -1.702 local terms energy: -548.735749 where: bonds (distance) C4'-P energy: -92.160 bonds (distance) P-C4' energy: -89.340 flat angles C4'-P-C4' energy: -129.567 flat angles P-C4'-P energy: -86.080 tors. eta vs tors. theta energy: -151.589 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1690.004939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.004939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.526601 (E_RNA) where: Base-Base interactions energy: -1140.343 where: short stacking energy: -470.791 Base-Backbone interact. energy: 0.500 local terms energy: -554.683617 where: bonds (distance) C4'-P energy: -119.635 bonds (distance) P-C4' energy: -102.915 flat angles C4'-P-C4' energy: -112.525 flat angles P-C4'-P energy: -79.064 tors. eta vs tors. theta energy: -140.544 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1588.463562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.463562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.531546 (E_RNA) where: Base-Base interactions energy: -1111.588 where: short stacking energy: -426.561 Base-Backbone interact. energy: 3.558 local terms energy: -485.501547 where: bonds (distance) C4'-P energy: -92.771 bonds (distance) P-C4' energy: -96.800 flat angles C4'-P-C4' energy: -114.648 flat angles P-C4'-P energy: -58.119 tors. eta vs tors. theta energy: -123.163 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1455.681235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.681235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.858920 (E_RNA) where: Base-Base interactions energy: -987.973 where: short stacking energy: -402.421 Base-Backbone interact. energy: -0.434 local terms energy: -476.451988 where: bonds (distance) C4'-P energy: -85.603 bonds (distance) P-C4' energy: -97.217 flat angles C4'-P-C4' energy: -105.985 flat angles P-C4'-P energy: -68.203 tors. eta vs tors. theta energy: -119.444 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2291.050670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.050670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.375812 (E_RNA) where: Base-Base interactions energy: -1589.896 where: short stacking energy: -643.067 Base-Backbone interact. energy: -1.322 local terms energy: -702.157378 where: bonds (distance) C4'-P energy: -117.009 bonds (distance) P-C4' energy: -125.330 flat angles C4'-P-C4' energy: -145.350 flat angles P-C4'-P energy: -100.352 tors. eta vs tors. theta energy: -214.116 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2192.258134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.258134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.659518 (E_RNA) where: Base-Base interactions energy: -1511.511 where: short stacking energy: -631.290 Base-Backbone interact. energy: -2.244 local terms energy: -681.904489 where: bonds (distance) C4'-P energy: -99.133 bonds (distance) P-C4' energy: -124.112 flat angles C4'-P-C4' energy: -139.372 flat angles P-C4'-P energy: -114.620 tors. eta vs tors. theta energy: -204.668 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2101.241727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.241727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.481816 (E_RNA) where: Base-Base interactions energy: -1441.773 where: short stacking energy: -636.548 Base-Backbone interact. energy: -1.535 local terms energy: -666.173988 where: bonds (distance) C4'-P energy: -112.790 bonds (distance) P-C4' energy: -113.311 flat angles C4'-P-C4' energy: -150.630 flat angles P-C4'-P energy: -98.600 tors. eta vs tors. theta energy: -190.843 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1977.750353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.750353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.544388 (E_RNA) where: Base-Base interactions energy: -1376.808 where: short stacking energy: -569.593 Base-Backbone interact. energy: 2.425 local terms energy: -606.161812 where: bonds (distance) C4'-P energy: -97.159 bonds (distance) P-C4' energy: -106.326 flat angles C4'-P-C4' energy: -142.722 flat angles P-C4'-P energy: -77.231 tors. eta vs tors. theta energy: -182.723 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1961.879616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.879616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.967388 (E_RNA) where: Base-Base interactions energy: -1352.015 where: short stacking energy: -582.880 Base-Backbone interact. energy: -0.101 local terms energy: -612.851617 where: bonds (distance) C4'-P energy: -101.628 bonds (distance) P-C4' energy: -113.614 flat angles C4'-P-C4' energy: -139.965 flat angles P-C4'-P energy: -75.975 tors. eta vs tors. theta energy: -181.670 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1835.859573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.859573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.754640 (E_RNA) where: Base-Base interactions energy: -1247.816 where: short stacking energy: -498.842 Base-Backbone interact. energy: -2.236 local terms energy: -588.702560 where: bonds (distance) C4'-P energy: -104.648 bonds (distance) P-C4' energy: -112.093 flat angles C4'-P-C4' energy: -122.510 flat angles P-C4'-P energy: -83.538 tors. eta vs tors. theta energy: -165.913 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1715.220617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.220617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.766595 (E_RNA) where: Base-Base interactions energy: -1184.938 where: short stacking energy: -499.067 Base-Backbone interact. energy: -1.542 local terms energy: -532.286211 where: bonds (distance) C4'-P energy: -90.439 bonds (distance) P-C4' energy: -106.874 flat angles C4'-P-C4' energy: -111.380 flat angles P-C4'-P energy: -71.755 tors. eta vs tors. theta energy: -151.839 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1706.549257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.549257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.199394 (E_RNA) where: Base-Base interactions energy: -1184.991 where: short stacking energy: -452.425 Base-Backbone interact. energy: -2.041 local terms energy: -523.168328 where: bonds (distance) C4'-P energy: -106.114 bonds (distance) P-C4' energy: -103.255 flat angles C4'-P-C4' energy: -100.417 flat angles P-C4'-P energy: -67.472 tors. eta vs tors. theta energy: -145.911 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1580.486934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.486934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.083845 (E_RNA) where: Base-Base interactions energy: -1078.107 where: short stacking energy: -457.586 Base-Backbone interact. energy: 1.386 local terms energy: -505.362451 where: bonds (distance) C4'-P energy: -87.680 bonds (distance) P-C4' energy: -92.951 flat angles C4'-P-C4' energy: -109.228 flat angles P-C4'-P energy: -75.162 tors. eta vs tors. theta energy: -140.342 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1469.217392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.217392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.735885 (E_RNA) where: Base-Base interactions energy: -1016.009 where: short stacking energy: -414.998 Base-Backbone interact. energy: 0.277 local terms energy: -461.003823 where: bonds (distance) C4'-P energy: -91.851 bonds (distance) P-C4' energy: -87.662 flat angles C4'-P-C4' energy: -113.318 flat angles P-C4'-P energy: -61.411 tors. eta vs tors. theta energy: -106.762 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2303.020539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.020539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.729339 (E_RNA) where: Base-Base interactions energy: -1600.807 where: short stacking energy: -665.855 Base-Backbone interact. energy: -0.226 local terms energy: -704.695480 where: bonds (distance) C4'-P energy: -123.921 bonds (distance) P-C4' energy: -112.462 flat angles C4'-P-C4' energy: -146.789 flat angles P-C4'-P energy: -97.566 tors. eta vs tors. theta energy: -223.957 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2192.475679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.475679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.975417 (E_RNA) where: Base-Base interactions energy: -1519.464 where: short stacking energy: -635.229 Base-Backbone interact. energy: -4.202 local terms energy: -673.309263 where: bonds (distance) C4'-P energy: -112.519 bonds (distance) P-C4' energy: -122.693 flat angles C4'-P-C4' energy: -141.447 flat angles P-C4'-P energy: -92.985 tors. eta vs tors. theta energy: -203.665 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2065.230954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.230954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.738065 (E_RNA) where: Base-Base interactions energy: -1420.496 where: short stacking energy: -596.579 Base-Backbone interact. energy: -0.123 local terms energy: -652.119517 where: bonds (distance) C4'-P energy: -122.263 bonds (distance) P-C4' energy: -117.481 flat angles C4'-P-C4' energy: -126.565 flat angles P-C4'-P energy: -87.909 tors. eta vs tors. theta energy: -197.901 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2006.468337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.468337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.803478 (E_RNA) where: Base-Base interactions energy: -1376.916 where: short stacking energy: -586.568 Base-Backbone interact. energy: -1.786 local terms energy: -630.101934 where: bonds (distance) C4'-P energy: -123.227 bonds (distance) P-C4' energy: -103.410 flat angles C4'-P-C4' energy: -126.758 flat angles P-C4'-P energy: -90.500 tors. eta vs tors. theta energy: -186.206 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1969.234601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.234601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.220407 (E_RNA) where: Base-Base interactions energy: -1362.459 where: short stacking energy: -580.168 Base-Backbone interact. energy: -2.700 local terms energy: -606.060905 where: bonds (distance) C4'-P energy: -101.147 bonds (distance) P-C4' energy: -105.134 flat angles C4'-P-C4' energy: -129.617 flat angles P-C4'-P energy: -89.731 tors. eta vs tors. theta energy: -180.432 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1836.477625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.477625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.293846 (E_RNA) where: Base-Base interactions energy: -1273.959 where: short stacking energy: -529.973 Base-Backbone interact. energy: -2.882 local terms energy: -563.452991 where: bonds (distance) C4'-P energy: -107.689 bonds (distance) P-C4' energy: -107.845 flat angles C4'-P-C4' energy: -120.426 flat angles P-C4'-P energy: -62.275 tors. eta vs tors. theta energy: -165.217 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1745.486040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.486040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.347370 (E_RNA) where: Base-Base interactions energy: -1202.411 where: short stacking energy: -496.657 Base-Backbone interact. energy: -0.616 local terms energy: -545.320063 where: bonds (distance) C4'-P energy: -121.430 bonds (distance) P-C4' energy: -102.127 flat angles C4'-P-C4' energy: -108.347 flat angles P-C4'-P energy: -64.041 tors. eta vs tors. theta energy: -149.375 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1673.543403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.543403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.493362 (E_RNA) where: Base-Base interactions energy: -1166.595 where: short stacking energy: -458.235 Base-Backbone interact. energy: -1.866 local terms energy: -511.032456 where: bonds (distance) C4'-P energy: -86.533 bonds (distance) P-C4' energy: -107.684 flat angles C4'-P-C4' energy: -119.301 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -144.552 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1536.512894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.512894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.814358 (E_RNA) where: Base-Base interactions energy: -1082.299 where: short stacking energy: -443.687 Base-Backbone interact. energy: -2.395 local terms energy: -455.119569 where: bonds (distance) C4'-P energy: -94.140 bonds (distance) P-C4' energy: -86.030 flat angles C4'-P-C4' energy: -107.124 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -125.208 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1458.703112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.703112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.445628 (E_RNA) where: Base-Base interactions energy: -1018.169 where: short stacking energy: -403.414 Base-Backbone interact. energy: -2.012 local terms energy: -443.264175 where: bonds (distance) C4'-P energy: -81.862 bonds (distance) P-C4' energy: -92.381 flat angles C4'-P-C4' energy: -100.118 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -105.059 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2308.913430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.913430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.396104 (E_RNA) where: Base-Base interactions energy: -1614.365 where: short stacking energy: -666.096 Base-Backbone interact. energy: -2.426 local terms energy: -694.605146 where: bonds (distance) C4'-P energy: -112.268 bonds (distance) P-C4' energy: -130.685 flat angles C4'-P-C4' energy: -152.362 flat angles P-C4'-P energy: -91.353 tors. eta vs tors. theta energy: -207.937 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2167.357719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.357719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.763570 (E_RNA) where: Base-Base interactions energy: -1499.644 where: short stacking energy: -636.907 Base-Backbone interact. energy: -2.506 local terms energy: -668.613407 where: bonds (distance) C4'-P energy: -111.890 bonds (distance) P-C4' energy: -119.965 flat angles C4'-P-C4' energy: -146.565 flat angles P-C4'-P energy: -91.048 tors. eta vs tors. theta energy: -199.145 Dist. restrs. and SS energy: 3.406 (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: 180 Temperature: 1.000000 Total energy: -2108.570709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.271079 (E_RNA) where: Base-Base interactions energy: -1450.480 where: short stacking energy: -608.720 Base-Backbone interact. energy: 5.707 local terms energy: -673.498220 where: bonds (distance) C4'-P energy: -115.536 bonds (distance) P-C4' energy: -131.044 flat angles C4'-P-C4' energy: -142.401 flat angles P-C4'-P energy: -88.131 tors. eta vs tors. theta energy: -196.387 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1986.422019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.422019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.810910 (E_RNA) where: Base-Base interactions energy: -1380.555 where: short stacking energy: -546.160 Base-Backbone interact. energy: -5.235 local terms energy: -603.020828 where: bonds (distance) C4'-P energy: -113.957 bonds (distance) P-C4' energy: -113.848 flat angles C4'-P-C4' energy: -116.238 flat angles P-C4'-P energy: -85.527 tors. eta vs tors. theta energy: -173.451 Dist. restrs. and SS energy: 2.389 (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: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1924.430530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.430530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.631078 (E_RNA) where: Base-Base interactions energy: -1318.756 where: short stacking energy: -564.813 Base-Backbone interact. energy: -1.988 local terms energy: -605.887697 where: bonds (distance) C4'-P energy: -92.298 bonds (distance) P-C4' energy: -117.812 flat angles C4'-P-C4' energy: -129.658 flat angles P-C4'-P energy: -90.014 tors. eta vs tors. theta energy: -176.106 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -1834.304617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.304617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.253718 (E_RNA) where: Base-Base interactions energy: -1252.534 where: short stacking energy: -509.864 Base-Backbone interact. energy: -0.857 local terms energy: -584.862877 where: bonds (distance) C4'-P energy: -88.685 bonds (distance) P-C4' energy: -124.353 flat angles C4'-P-C4' energy: -131.619 flat angles P-C4'-P energy: -73.518 tors. eta vs tors. theta energy: -166.689 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1718.538236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.538236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.496285 (E_RNA) where: Base-Base interactions energy: -1182.251 where: short stacking energy: -489.472 Base-Backbone interact. energy: -1.134 local terms energy: -537.111021 where: bonds (distance) C4'-P energy: -99.413 bonds (distance) P-C4' energy: -101.235 flat angles C4'-P-C4' energy: -130.238 flat angles P-C4'-P energy: -63.579 tors. eta vs tors. theta energy: -142.647 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1743.488225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.488225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.890579 (E_RNA) where: Base-Base interactions energy: -1189.822 where: short stacking energy: -516.861 Base-Backbone interact. energy: 2.119 local terms energy: -558.186853 where: bonds (distance) C4'-P energy: -94.832 bonds (distance) P-C4' energy: -104.411 flat angles C4'-P-C4' energy: -122.643 flat angles P-C4'-P energy: -75.408 tors. eta vs tors. theta energy: -160.892 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1533.436789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.436789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.928171 (E_RNA) where: Base-Base interactions energy: -1071.197 where: short stacking energy: -433.912 Base-Backbone interact. energy: -3.836 local terms energy: -463.895088 where: bonds (distance) C4'-P energy: -83.372 bonds (distance) P-C4' energy: -97.955 flat angles C4'-P-C4' energy: -96.683 flat angles P-C4'-P energy: -67.806 tors. eta vs tors. theta energy: -118.079 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1484.515718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.515718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.210540 (E_RNA) where: Base-Base interactions energy: -993.047 where: short stacking energy: -404.236 Base-Backbone interact. energy: -2.080 local terms energy: -493.084195 where: bonds (distance) C4'-P energy: -115.300 bonds (distance) P-C4' energy: -98.710 flat angles C4'-P-C4' energy: -110.870 flat angles P-C4'-P energy: -61.389 tors. eta vs tors. theta energy: -106.815 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2306.593168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.593168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.177607 (E_RNA) where: Base-Base interactions energy: -1597.842 where: short stacking energy: -643.907 Base-Backbone interact. energy: -1.971 local terms energy: -708.364430 where: bonds (distance) C4'-P energy: -121.805 bonds (distance) P-C4' energy: -134.727 flat angles C4'-P-C4' energy: -147.082 flat angles P-C4'-P energy: -91.503 tors. eta vs tors. theta energy: -213.248 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2137.826451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.826451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.371628 (E_RNA) where: Base-Base interactions energy: -1484.331 where: short stacking energy: -613.988 Base-Backbone interact. energy: -1.883 local terms energy: -653.157821 where: bonds (distance) C4'-P energy: -110.267 bonds (distance) P-C4' energy: -127.716 flat angles C4'-P-C4' energy: -127.685 flat angles P-C4'-P energy: -92.007 tors. eta vs tors. theta energy: -195.483 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2107.355246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.355246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.038687 (E_RNA) where: Base-Base interactions energy: -1442.506 where: short stacking energy: -632.716 Base-Backbone interact. energy: -3.701 local terms energy: -669.830969 where: bonds (distance) C4'-P energy: -118.693 bonds (distance) P-C4' energy: -117.260 flat angles C4'-P-C4' energy: -145.822 flat angles P-C4'-P energy: -92.256 tors. eta vs tors. theta energy: -195.799 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2005.020894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.020894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.089331 (E_RNA) where: Base-Base interactions energy: -1367.347 where: short stacking energy: -572.397 Base-Backbone interact. energy: -2.228 local terms energy: -637.514593 where: bonds (distance) C4'-P energy: -113.190 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -135.539 flat angles P-C4'-P energy: -88.936 tors. eta vs tors. theta energy: -186.627 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1907.787526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.787526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.013450 (E_RNA) where: Base-Base interactions energy: -1298.497 where: short stacking energy: -544.839 Base-Backbone interact. energy: 0.060 local terms energy: -612.576310 where: bonds (distance) C4'-P energy: -107.027 bonds (distance) P-C4' energy: -113.217 flat angles C4'-P-C4' energy: -130.917 flat angles P-C4'-P energy: -92.995 tors. eta vs tors. theta energy: -168.419 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1843.648149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.648149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.934206 (E_RNA) where: Base-Base interactions energy: -1275.154 where: short stacking energy: -524.869 Base-Backbone interact. energy: -3.393 local terms energy: -569.387059 where: bonds (distance) C4'-P energy: -94.671 bonds (distance) P-C4' energy: -113.341 flat angles C4'-P-C4' energy: -125.128 flat angles P-C4'-P energy: -70.833 tors. eta vs tors. theta energy: -165.414 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1729.769000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.769000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.788351 (E_RNA) where: Base-Base interactions energy: -1150.171 where: short stacking energy: -503.921 Base-Backbone interact. energy: -3.531 local terms energy: -583.086349 where: bonds (distance) C4'-P energy: -115.123 bonds (distance) P-C4' energy: -104.998 flat angles C4'-P-C4' energy: -116.089 flat angles P-C4'-P energy: -84.884 tors. eta vs tors. theta energy: -161.992 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1678.144928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.144928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.910557 (E_RNA) where: Base-Base interactions energy: -1123.670 where: short stacking energy: -484.561 Base-Backbone interact. energy: -3.184 local terms energy: -555.056815 where: bonds (distance) C4'-P energy: -100.180 bonds (distance) P-C4' energy: -111.512 flat angles C4'-P-C4' energy: -119.618 flat angles P-C4'-P energy: -78.287 tors. eta vs tors. theta energy: -145.460 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1566.011822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.011822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.651633 (E_RNA) where: Base-Base interactions energy: -1080.468 where: short stacking energy: -440.446 Base-Backbone interact. energy: -1.029 local terms energy: -492.154441 where: bonds (distance) C4'-P energy: -102.627 bonds (distance) P-C4' energy: -80.476 flat angles C4'-P-C4' energy: -115.693 flat angles P-C4'-P energy: -61.238 tors. eta vs tors. theta energy: -132.121 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1483.355452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.355452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.154583 (E_RNA) where: Base-Base interactions energy: -1021.446 where: short stacking energy: -419.115 Base-Backbone interact. energy: -1.046 local terms energy: -465.662543 where: bonds (distance) C4'-P energy: -92.526 bonds (distance) P-C4' energy: -102.436 flat angles C4'-P-C4' energy: -110.763 flat angles P-C4'-P energy: -53.860 tors. eta vs tors. theta energy: -106.078 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2319.609074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.609074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.875475 (E_RNA) where: Base-Base interactions energy: -1621.761 where: short stacking energy: -664.590 Base-Backbone interact. energy: -3.800 local terms energy: -697.315294 where: bonds (distance) C4'-P energy: -130.213 bonds (distance) P-C4' energy: -125.835 flat angles C4'-P-C4' energy: -144.688 flat angles P-C4'-P energy: -94.386 tors. eta vs tors. theta energy: -202.194 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2161.594276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.594276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.513175 (E_RNA) where: Base-Base interactions energy: -1495.726 where: short stacking energy: -608.137 Base-Backbone interact. energy: -1.531 local terms energy: -666.256316 where: bonds (distance) C4'-P energy: -114.971 bonds (distance) P-C4' energy: -114.769 flat angles C4'-P-C4' energy: -139.216 flat angles P-C4'-P energy: -100.093 tors. eta vs tors. theta energy: -197.207 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2114.054366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.054366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.446806 (E_RNA) where: Base-Base interactions energy: -1461.901 where: short stacking energy: -620.759 Base-Backbone interact. energy: 0.055 local terms energy: -661.600911 where: bonds (distance) C4'-P energy: -101.585 bonds (distance) P-C4' energy: -124.779 flat angles C4'-P-C4' energy: -139.593 flat angles P-C4'-P energy: -103.986 tors. eta vs tors. theta energy: -191.659 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1972.591351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.591351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.198307 (E_RNA) where: Base-Base interactions energy: -1371.510 where: short stacking energy: -558.224 Base-Backbone interact. energy: -1.424 local terms energy: -601.264605 where: bonds (distance) C4'-P energy: -109.107 bonds (distance) P-C4' energy: -110.394 flat angles C4'-P-C4' energy: -121.799 flat angles P-C4'-P energy: -82.400 tors. eta vs tors. theta energy: -177.565 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1934.153566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.153566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.746662 (E_RNA) where: Base-Base interactions energy: -1357.088 where: short stacking energy: -554.966 Base-Backbone interact. energy: -2.967 local terms energy: -576.691768 where: bonds (distance) C4'-P energy: -115.885 bonds (distance) P-C4' energy: -95.565 flat angles C4'-P-C4' energy: -123.039 flat angles P-C4'-P energy: -73.343 tors. eta vs tors. theta energy: -168.861 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1884.238197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.238197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.426356 (E_RNA) where: Base-Base interactions energy: -1282.114 where: short stacking energy: -521.136 Base-Backbone interact. energy: -4.897 local terms energy: -600.415467 where: bonds (distance) C4'-P energy: -121.326 bonds (distance) P-C4' energy: -113.338 flat angles C4'-P-C4' energy: -131.519 flat angles P-C4'-P energy: -80.118 tors. eta vs tors. theta energy: -154.115 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1728.956037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.956037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.305302 (E_RNA) where: Base-Base interactions energy: -1193.450 where: short stacking energy: -493.960 Base-Backbone interact. energy: 1.562 local terms energy: -540.416883 where: bonds (distance) C4'-P energy: -92.663 bonds (distance) P-C4' energy: -105.923 flat angles C4'-P-C4' energy: -107.770 flat angles P-C4'-P energy: -75.415 tors. eta vs tors. theta energy: -158.646 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1695.825303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.825303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.950282 (E_RNA) where: Base-Base interactions energy: -1162.406 where: short stacking energy: -470.657 Base-Backbone interact. energy: -4.703 local terms energy: -532.841562 where: bonds (distance) C4'-P energy: -96.232 bonds (distance) P-C4' energy: -106.231 flat angles C4'-P-C4' energy: -118.045 flat angles P-C4'-P energy: -73.497 tors. eta vs tors. theta energy: -138.837 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1565.435093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.435093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.158081 (E_RNA) where: Base-Base interactions energy: -1092.775 where: short stacking energy: -457.155 Base-Backbone interact. energy: -0.912 local terms energy: -476.471404 where: bonds (distance) C4'-P energy: -85.528 bonds (distance) P-C4' energy: -85.780 flat angles C4'-P-C4' energy: -107.801 flat angles P-C4'-P energy: -79.061 tors. eta vs tors. theta energy: -118.302 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1541.120434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.120434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.037368 (E_RNA) where: Base-Base interactions energy: -1052.908 where: short stacking energy: -432.967 Base-Backbone interact. energy: 1.794 local terms energy: -499.923390 where: bonds (distance) C4'-P energy: -96.007 bonds (distance) P-C4' energy: -102.908 flat angles C4'-P-C4' energy: -104.614 flat angles P-C4'-P energy: -72.858 tors. eta vs tors. theta energy: -123.536 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2314.526849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.526849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.619885 (E_RNA) where: Base-Base interactions energy: -1606.599 where: short stacking energy: -652.530 Base-Backbone interact. energy: -2.835 local terms energy: -707.186107 where: bonds (distance) C4'-P energy: -119.167 bonds (distance) P-C4' energy: -121.588 flat angles C4'-P-C4' energy: -150.784 flat angles P-C4'-P energy: -107.333 tors. eta vs tors. theta energy: -208.313 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2157.641713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.641713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.052762 (E_RNA) where: Base-Base interactions energy: -1478.699 where: short stacking energy: -600.991 Base-Backbone interact. energy: -0.990 local terms energy: -680.363975 where: bonds (distance) C4'-P energy: -124.364 bonds (distance) P-C4' energy: -116.976 flat angles C4'-P-C4' energy: -145.928 flat angles P-C4'-P energy: -91.039 tors. eta vs tors. theta energy: -202.057 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2082.261872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.261872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.998780 (E_RNA) where: Base-Base interactions energy: -1424.919 where: short stacking energy: -602.848 Base-Backbone interact. energy: 0.308 local terms energy: -666.387060 where: bonds (distance) C4'-P energy: -133.000 bonds (distance) P-C4' energy: -106.955 flat angles C4'-P-C4' energy: -136.833 flat angles P-C4'-P energy: -94.058 tors. eta vs tors. theta energy: -195.542 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1981.863477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.863477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.825259 (E_RNA) where: Base-Base interactions energy: -1401.407 where: short stacking energy: -588.001 Base-Backbone interact. energy: 0.494 local terms energy: -581.912486 where: bonds (distance) C4'-P energy: -105.666 bonds (distance) P-C4' energy: -78.520 flat angles C4'-P-C4' energy: -148.098 flat angles P-C4'-P energy: -76.390 tors. eta vs tors. theta energy: -173.238 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1946.676146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.676146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.346393 (E_RNA) where: Base-Base interactions energy: -1359.149 where: short stacking energy: -561.343 Base-Backbone interact. energy: -1.851 local terms energy: -587.346437 where: bonds (distance) C4'-P energy: -93.405 bonds (distance) P-C4' energy: -126.556 flat angles C4'-P-C4' energy: -122.162 flat angles P-C4'-P energy: -68.649 tors. eta vs tors. theta energy: -176.575 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1845.830469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.830469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.146654 (E_RNA) where: Base-Base interactions energy: -1272.325 where: short stacking energy: -534.330 Base-Backbone interact. energy: 1.502 local terms energy: -582.324387 where: bonds (distance) C4'-P energy: -97.794 bonds (distance) P-C4' energy: -125.506 flat angles C4'-P-C4' energy: -122.349 flat angles P-C4'-P energy: -71.173 tors. eta vs tors. theta energy: -165.502 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1693.056095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.056095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.942399 (E_RNA) where: Base-Base interactions energy: -1158.638 where: short stacking energy: -471.607 Base-Backbone interact. energy: 0.244 local terms energy: -537.547706 where: bonds (distance) C4'-P energy: -107.905 bonds (distance) P-C4' energy: -109.756 flat angles C4'-P-C4' energy: -123.200 flat angles P-C4'-P energy: -57.265 tors. eta vs tors. theta energy: -139.421 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1690.206916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.206916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.650739 (E_RNA) where: Base-Base interactions energy: -1149.231 where: short stacking energy: -461.891 Base-Backbone interact. energy: 0.113 local terms energy: -544.532485 where: bonds (distance) C4'-P energy: -101.477 bonds (distance) P-C4' energy: -113.876 flat angles C4'-P-C4' energy: -102.069 flat angles P-C4'-P energy: -86.312 tors. eta vs tors. theta energy: -140.798 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1593.238170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.238170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.001242 (E_RNA) where: Base-Base interactions energy: -1108.270 where: short stacking energy: -463.702 Base-Backbone interact. energy: 5.016 local terms energy: -493.746856 where: bonds (distance) C4'-P energy: -102.884 bonds (distance) P-C4' energy: -93.973 flat angles C4'-P-C4' energy: -116.438 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -133.711 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1508.140230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.140230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.899068 (E_RNA) where: Base-Base interactions energy: -1016.913 where: short stacking energy: -407.187 Base-Backbone interact. energy: -0.551 local terms energy: -497.435362 where: bonds (distance) C4'-P energy: -96.572 bonds (distance) P-C4' energy: -92.875 flat angles C4'-P-C4' energy: -109.353 flat angles P-C4'-P energy: -76.230 tors. eta vs tors. theta energy: -122.406 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2321.808389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.808389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.353285 (E_RNA) where: Base-Base interactions energy: -1599.039 where: short stacking energy: -673.451 Base-Backbone interact. energy: -1.337 local terms energy: -723.977607 where: bonds (distance) C4'-P energy: -133.194 bonds (distance) P-C4' energy: -127.840 flat angles C4'-P-C4' energy: -144.047 flat angles P-C4'-P energy: -103.116 tors. eta vs tors. theta energy: -215.780 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2168.997447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.997447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.490854 (E_RNA) where: Base-Base interactions energy: -1494.391 where: short stacking energy: -618.358 Base-Backbone interact. energy: -5.053 local terms energy: -675.046867 where: bonds (distance) C4'-P energy: -125.798 bonds (distance) P-C4' energy: -120.420 flat angles C4'-P-C4' energy: -138.844 flat angles P-C4'-P energy: -85.265 tors. eta vs tors. theta energy: -204.721 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2143.034696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.034696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.581658 (E_RNA) where: Base-Base interactions energy: -1497.231 where: short stacking energy: -628.276 Base-Backbone interact. energy: 1.525 local terms energy: -653.875772 where: bonds (distance) C4'-P energy: -100.558 bonds (distance) P-C4' energy: -121.235 flat angles C4'-P-C4' energy: -141.496 flat angles P-C4'-P energy: -91.082 tors. eta vs tors. theta energy: -199.505 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2010.005922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.005922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.607463 (E_RNA) where: Base-Base interactions energy: -1367.852 where: short stacking energy: -573.246 Base-Backbone interact. energy: -3.672 local terms energy: -642.083529 where: bonds (distance) C4'-P energy: -116.957 bonds (distance) P-C4' energy: -108.882 flat angles C4'-P-C4' energy: -130.646 flat angles P-C4'-P energy: -95.044 tors. eta vs tors. theta energy: -190.554 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1924.813129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.813129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.800126 (E_RNA) where: Base-Base interactions energy: -1332.658 where: short stacking energy: -553.757 Base-Backbone interact. energy: -1.825 local terms energy: -593.316818 where: bonds (distance) C4'-P energy: -105.999 bonds (distance) P-C4' energy: -102.937 flat angles C4'-P-C4' energy: -136.400 flat angles P-C4'-P energy: -77.008 tors. eta vs tors. theta energy: -170.973 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1919.223580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.223580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.656282 (E_RNA) where: Base-Base interactions energy: -1326.276 where: short stacking energy: -554.488 Base-Backbone interact. energy: 7.317 local terms energy: -603.696553 where: bonds (distance) C4'-P energy: -102.498 bonds (distance) P-C4' energy: -112.741 flat angles C4'-P-C4' energy: -136.407 flat angles P-C4'-P energy: -77.904 tors. eta vs tors. theta energy: -174.146 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1721.356309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.356309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.633328 (E_RNA) where: Base-Base interactions energy: -1202.559 where: short stacking energy: -496.755 Base-Backbone interact. energy: 1.474 local terms energy: -526.547920 where: bonds (distance) C4'-P energy: -101.461 bonds (distance) P-C4' energy: -83.833 flat angles C4'-P-C4' energy: -125.345 flat angles P-C4'-P energy: -68.202 tors. eta vs tors. theta energy: -147.706 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1707.425157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.425157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.808572 (E_RNA) where: Base-Base interactions energy: -1164.442 where: short stacking energy: -488.229 Base-Backbone interact. energy: 1.057 local terms energy: -549.423226 where: bonds (distance) C4'-P energy: -89.301 bonds (distance) P-C4' energy: -107.399 flat angles C4'-P-C4' energy: -127.894 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: -152.339 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1564.162483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.162483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.046777 (E_RNA) where: Base-Base interactions energy: -1057.179 where: short stacking energy: -451.968 Base-Backbone interact. energy: 1.288 local terms energy: -513.155359 where: bonds (distance) C4'-P energy: -107.717 bonds (distance) P-C4' energy: -106.424 flat angles C4'-P-C4' energy: -102.503 flat angles P-C4'-P energy: -69.185 tors. eta vs tors. theta energy: -127.327 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1491.985982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.985982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.422167 (E_RNA) where: Base-Base interactions energy: -1007.629 where: short stacking energy: -416.988 Base-Backbone interact. energy: 0.212 local terms energy: -492.005265 where: bonds (distance) C4'-P energy: -83.797 bonds (distance) P-C4' energy: -102.371 flat angles C4'-P-C4' energy: -115.955 flat angles P-C4'-P energy: -81.483 tors. eta vs tors. theta energy: -108.399 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2322.396786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.396786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.801616 (E_RNA) where: Base-Base interactions energy: -1605.208 where: short stacking energy: -666.126 Base-Backbone interact. energy: -1.706 local terms energy: -717.888132 where: bonds (distance) C4'-P energy: -125.332 bonds (distance) P-C4' energy: -133.007 flat angles C4'-P-C4' energy: -147.332 flat angles P-C4'-P energy: -100.368 tors. eta vs tors. theta energy: -211.849 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -2176.582152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.582152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.548205 (E_RNA) where: Base-Base interactions energy: -1496.989 where: short stacking energy: -657.456 Base-Backbone interact. energy: -3.769 local terms energy: -677.790784 where: bonds (distance) C4'-P energy: -115.857 bonds (distance) P-C4' energy: -120.607 flat angles C4'-P-C4' energy: -143.534 flat angles P-C4'-P energy: -93.264 tors. eta vs tors. theta energy: -204.529 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2055.629193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.629193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.431738 (E_RNA) where: Base-Base interactions energy: -1435.032 where: short stacking energy: -604.372 Base-Backbone interact. energy: 0.826 local terms energy: -630.225051 where: bonds (distance) C4'-P energy: -95.404 bonds (distance) P-C4' energy: -106.628 flat angles C4'-P-C4' energy: -141.516 flat angles P-C4'-P energy: -93.558 tors. eta vs tors. theta energy: -193.119 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2001.686202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.686202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.729302 (E_RNA) where: Base-Base interactions energy: -1374.829 where: short stacking energy: -574.370 Base-Backbone interact. energy: -1.796 local terms energy: -627.104428 where: bonds (distance) C4'-P energy: -106.666 bonds (distance) P-C4' energy: -115.357 flat angles C4'-P-C4' energy: -142.696 flat angles P-C4'-P energy: -78.312 tors. eta vs tors. theta energy: -184.074 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1943.717458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.717458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.335458 (E_RNA) where: Base-Base interactions energy: -1338.452 where: short stacking energy: -550.462 Base-Backbone interact. energy: -1.053 local terms energy: -606.830377 where: bonds (distance) C4'-P energy: -111.110 bonds (distance) P-C4' energy: -111.921 flat angles C4'-P-C4' energy: -125.089 flat angles P-C4'-P energy: -90.879 tors. eta vs tors. theta energy: -167.831 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1850.047737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.047737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.554458 (E_RNA) where: Base-Base interactions energy: -1238.971 where: short stacking energy: -531.732 Base-Backbone interact. energy: -1.035 local terms energy: -613.548271 where: bonds (distance) C4'-P energy: -108.361 bonds (distance) P-C4' energy: -107.338 flat angles C4'-P-C4' energy: -125.371 flat angles P-C4'-P energy: -90.881 tors. eta vs tors. theta energy: -181.598 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1792.736315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.736315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.773955 (E_RNA) where: Base-Base interactions energy: -1209.131 where: short stacking energy: -537.473 Base-Backbone interact. energy: -2.712 local terms energy: -583.931375 where: bonds (distance) C4'-P energy: -107.363 bonds (distance) P-C4' energy: -116.412 flat angles C4'-P-C4' energy: -116.592 flat angles P-C4'-P energy: -81.804 tors. eta vs tors. theta energy: -161.761 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1673.077100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.077100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.630210 (E_RNA) where: Base-Base interactions energy: -1154.176 where: short stacking energy: -474.059 Base-Backbone interact. energy: 1.844 local terms energy: -526.298913 where: bonds (distance) C4'-P energy: -95.054 bonds (distance) P-C4' energy: -96.641 flat angles C4'-P-C4' energy: -115.958 flat angles P-C4'-P energy: -80.059 tors. eta vs tors. theta energy: -138.587 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1501.248485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.248485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.399096 (E_RNA) where: Base-Base interactions energy: -1025.971 where: short stacking energy: -404.861 Base-Backbone interact. energy: 6.467 local terms energy: -486.895388 where: bonds (distance) C4'-P energy: -95.397 bonds (distance) P-C4' energy: -98.374 flat angles C4'-P-C4' energy: -115.075 flat angles P-C4'-P energy: -78.037 tors. eta vs tors. theta energy: -100.012 Dist. restrs. and SS energy: 5.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1520.262604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.262604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.214729 (E_RNA) where: Base-Base interactions energy: -1056.623 where: short stacking energy: -427.118 Base-Backbone interact. energy: -0.232 local terms energy: -469.359844 where: bonds (distance) C4'-P energy: -66.103 bonds (distance) P-C4' energy: -110.691 flat angles C4'-P-C4' energy: -108.269 flat angles P-C4'-P energy: -64.087 tors. eta vs tors. theta energy: -120.211 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2294.177054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.177054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.095998 (E_RNA) where: Base-Base interactions energy: -1579.596 where: short stacking energy: -655.773 Base-Backbone interact. energy: -1.564 local terms energy: -714.935733 where: bonds (distance) C4'-P energy: -125.590 bonds (distance) P-C4' energy: -126.680 flat angles C4'-P-C4' energy: -147.944 flat angles P-C4'-P energy: -103.221 tors. eta vs tors. theta energy: -211.500 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2147.690928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.690928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.668971 (E_RNA) where: Base-Base interactions energy: -1453.095 where: short stacking energy: -614.930 Base-Backbone interact. energy: -2.602 local terms energy: -693.971673 where: bonds (distance) C4'-P energy: -130.592 bonds (distance) P-C4' energy: -115.088 flat angles C4'-P-C4' energy: -141.463 flat angles P-C4'-P energy: -103.051 tors. eta vs tors. theta energy: -203.777 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2052.122581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.122581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.932059 (E_RNA) where: Base-Base interactions energy: -1412.298 where: short stacking energy: -600.893 Base-Backbone interact. energy: 0.405 local terms energy: -653.038933 where: bonds (distance) C4'-P energy: -117.754 bonds (distance) P-C4' energy: -117.014 flat angles C4'-P-C4' energy: -132.192 flat angles P-C4'-P energy: -89.273 tors. eta vs tors. theta energy: -196.805 Dist. restrs. and SS energy: 12.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2021.046651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.046651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.576998 (E_RNA) where: Base-Base interactions energy: -1390.814 where: short stacking energy: -572.230 Base-Backbone interact. energy: -1.075 local terms energy: -630.688224 where: bonds (distance) C4'-P energy: -125.873 bonds (distance) P-C4' energy: -116.518 flat angles C4'-P-C4' energy: -124.239 flat angles P-C4'-P energy: -86.898 tors. eta vs tors. theta energy: -177.160 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1934.419998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.419998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.880066 (E_RNA) where: Base-Base interactions energy: -1330.812 where: short stacking energy: -570.982 Base-Backbone interact. energy: -0.269 local terms energy: -607.799236 where: bonds (distance) C4'-P energy: -111.859 bonds (distance) P-C4' energy: -102.276 flat angles C4'-P-C4' energy: -124.658 flat angles P-C4'-P energy: -92.117 tors. eta vs tors. theta energy: -176.889 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1876.194763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.194763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.402537 (E_RNA) where: Base-Base interactions energy: -1288.018 where: short stacking energy: -528.658 Base-Backbone interact. energy: -0.835 local terms energy: -591.550512 where: bonds (distance) C4'-P energy: -98.128 bonds (distance) P-C4' energy: -121.042 flat angles C4'-P-C4' energy: -109.371 flat angles P-C4'-P energy: -93.369 tors. eta vs tors. theta energy: -169.641 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1814.505054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.505054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.872394 (E_RNA) where: Base-Base interactions energy: -1241.469 where: short stacking energy: -528.786 Base-Backbone interact. energy: -1.531 local terms energy: -576.872185 where: bonds (distance) C4'-P energy: -106.746 bonds (distance) P-C4' energy: -108.171 flat angles C4'-P-C4' energy: -117.745 flat angles P-C4'-P energy: -74.383 tors. eta vs tors. theta energy: -169.828 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1698.836064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.836064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.473359 (E_RNA) where: Base-Base interactions energy: -1153.751 where: short stacking energy: -477.650 Base-Backbone interact. energy: -2.973 local terms energy: -544.749429 where: bonds (distance) C4'-P energy: -100.912 bonds (distance) P-C4' energy: -105.862 flat angles C4'-P-C4' energy: -119.847 flat angles P-C4'-P energy: -68.005 tors. eta vs tors. theta energy: -150.123 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1523.800753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.800753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.699686 (E_RNA) where: Base-Base interactions energy: -1052.579 where: short stacking energy: -432.926 Base-Backbone interact. energy: 4.863 local terms energy: -484.983439 where: bonds (distance) C4'-P energy: -93.603 bonds (distance) P-C4' energy: -92.799 flat angles C4'-P-C4' energy: -97.137 flat angles P-C4'-P energy: -80.326 tors. eta vs tors. theta energy: -121.118 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: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1424.426489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.426489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.226957 (E_RNA) where: Base-Base interactions energy: -996.633 where: short stacking energy: -382.886 Base-Backbone interact. energy: 2.239 local terms energy: -437.832645 where: bonds (distance) C4'-P energy: -92.685 bonds (distance) P-C4' energy: -83.417 flat angles C4'-P-C4' energy: -115.127 flat angles P-C4'-P energy: -55.067 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2290.466941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.466941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.840550 (E_RNA) where: Base-Base interactions energy: -1587.148 where: short stacking energy: -658.232 Base-Backbone interact. energy: -1.600 local terms energy: -704.092339 where: bonds (distance) C4'-P energy: -122.573 bonds (distance) P-C4' energy: -118.166 flat angles C4'-P-C4' energy: -148.891 flat angles P-C4'-P energy: -99.153 tors. eta vs tors. theta energy: -215.309 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2177.355863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.355863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.659115 (E_RNA) where: Base-Base interactions energy: -1520.974 where: short stacking energy: -632.428 Base-Backbone interact. energy: -2.461 local terms energy: -657.224532 where: bonds (distance) C4'-P energy: -121.593 bonds (distance) P-C4' energy: -108.376 flat angles C4'-P-C4' energy: -131.550 flat angles P-C4'-P energy: -92.610 tors. eta vs tors. theta energy: -203.095 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2076.885806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.885806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.122525 (E_RNA) where: Base-Base interactions energy: -1421.893 where: short stacking energy: -603.420 Base-Backbone interact. energy: -1.264 local terms energy: -660.965469 where: bonds (distance) C4'-P energy: -131.983 bonds (distance) P-C4' energy: -106.147 flat angles C4'-P-C4' energy: -146.384 flat angles P-C4'-P energy: -87.592 tors. eta vs tors. theta energy: -188.860 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1997.970311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.970311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.380218 (E_RNA) where: Base-Base interactions energy: -1416.476 where: short stacking energy: -595.284 Base-Backbone interact. energy: -4.502 local terms energy: -579.402074 where: bonds (distance) C4'-P energy: -105.073 bonds (distance) P-C4' energy: -115.566 flat angles C4'-P-C4' energy: -123.469 flat angles P-C4'-P energy: -58.783 tors. eta vs tors. theta energy: -176.511 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1936.189331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.189331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.778143 (E_RNA) where: Base-Base interactions energy: -1331.332 where: short stacking energy: -546.507 Base-Backbone interact. energy: -0.211 local terms energy: -608.234686 where: bonds (distance) C4'-P energy: -106.238 bonds (distance) P-C4' energy: -119.824 flat angles C4'-P-C4' energy: -125.370 flat angles P-C4'-P energy: -92.269 tors. eta vs tors. theta energy: -164.534 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1869.275384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.275384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.394499 (E_RNA) where: Base-Base interactions energy: -1290.125 where: short stacking energy: -542.170 Base-Backbone interact. energy: 4.354 local terms energy: -586.623271 where: bonds (distance) C4'-P energy: -104.316 bonds (distance) P-C4' energy: -96.929 flat angles C4'-P-C4' energy: -127.656 flat angles P-C4'-P energy: -84.467 tors. eta vs tors. theta energy: -173.254 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1805.904465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.904465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.004176 (E_RNA) where: Base-Base interactions energy: -1253.839 where: short stacking energy: -520.422 Base-Backbone interact. energy: 0.978 local terms energy: -555.143335 where: bonds (distance) C4'-P energy: -86.401 bonds (distance) P-C4' energy: -100.366 flat angles C4'-P-C4' energy: -126.841 flat angles P-C4'-P energy: -82.953 tors. eta vs tors. theta energy: -158.582 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1636.806885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.806885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.780307 (E_RNA) where: Base-Base interactions energy: -1109.717 where: short stacking energy: -473.066 Base-Backbone interact. energy: -1.446 local terms energy: -530.617842 where: bonds (distance) C4'-P energy: -90.890 bonds (distance) P-C4' energy: -114.839 flat angles C4'-P-C4' energy: -121.263 flat angles P-C4'-P energy: -68.505 tors. eta vs tors. theta energy: -135.122 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1537.524788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.524788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.322383 (E_RNA) where: Base-Base interactions energy: -1044.773 where: short stacking energy: -438.094 Base-Backbone interact. energy: -1.811 local terms energy: -501.737664 where: bonds (distance) C4'-P energy: -90.497 bonds (distance) P-C4' energy: -100.975 flat angles C4'-P-C4' energy: -111.110 flat angles P-C4'-P energy: -71.511 tors. eta vs tors. theta energy: -127.645 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1465.838602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.838602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.125785 (E_RNA) where: Base-Base interactions energy: -991.152 where: short stacking energy: -389.051 Base-Backbone interact. energy: 4.355 local terms energy: -489.328809 where: bonds (distance) C4'-P energy: -93.086 bonds (distance) P-C4' energy: -82.471 flat angles C4'-P-C4' energy: -119.382 flat angles P-C4'-P energy: -84.225 tors. eta vs tors. theta energy: -110.164 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2292.496312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.496312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.109351 (E_RNA) where: Base-Base interactions energy: -1577.572 where: short stacking energy: -666.585 Base-Backbone interact. energy: -4.603 local terms energy: -712.934258 where: bonds (distance) C4'-P energy: -120.391 bonds (distance) P-C4' energy: -127.396 flat angles C4'-P-C4' energy: -138.658 flat angles P-C4'-P energy: -109.806 tors. eta vs tors. theta energy: -216.682 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2167.299879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.299879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.646060 (E_RNA) where: Base-Base interactions energy: -1509.167 where: short stacking energy: -638.515 Base-Backbone interact. energy: -4.214 local terms energy: -656.264978 where: bonds (distance) C4'-P energy: -110.941 bonds (distance) P-C4' energy: -103.002 flat angles C4'-P-C4' energy: -141.648 flat angles P-C4'-P energy: -92.981 tors. eta vs tors. theta energy: -207.692 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2084.265024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.265024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.319968 (E_RNA) where: Base-Base interactions energy: -1446.861 where: short stacking energy: -609.250 Base-Backbone interact. energy: -1.604 local terms energy: -645.855059 where: bonds (distance) C4'-P energy: -119.528 bonds (distance) P-C4' energy: -105.876 flat angles C4'-P-C4' energy: -141.502 flat angles P-C4'-P energy: -84.416 tors. eta vs tors. theta energy: -194.534 Dist. restrs. and SS energy: 10.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2019.145879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.145879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.607516 (E_RNA) where: Base-Base interactions energy: -1413.963 where: short stacking energy: -572.433 Base-Backbone interact. energy: -2.833 local terms energy: -604.811532 where: bonds (distance) C4'-P energy: -110.530 bonds (distance) P-C4' energy: -118.583 flat angles C4'-P-C4' energy: -131.213 flat angles P-C4'-P energy: -73.299 tors. eta vs tors. theta energy: -171.187 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1921.891068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.891068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.490764 (E_RNA) where: Base-Base interactions energy: -1285.179 where: short stacking energy: -542.331 Base-Backbone interact. energy: -2.525 local terms energy: -637.787483 where: bonds (distance) C4'-P energy: -115.747 bonds (distance) P-C4' energy: -127.050 flat angles C4'-P-C4' energy: -125.231 flat angles P-C4'-P energy: -92.695 tors. eta vs tors. theta energy: -177.064 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1814.877481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.877481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.545004 (E_RNA) where: Base-Base interactions energy: -1251.433 where: short stacking energy: -538.691 Base-Backbone interact. energy: -1.626 local terms energy: -564.485930 where: bonds (distance) C4'-P energy: -101.591 bonds (distance) P-C4' energy: -107.216 flat angles C4'-P-C4' energy: -116.589 flat angles P-C4'-P energy: -79.364 tors. eta vs tors. theta energy: -159.725 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1812.835221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.835221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.673809 (E_RNA) where: Base-Base interactions energy: -1208.225 where: short stacking energy: -511.323 Base-Backbone interact. energy: -2.801 local terms energy: -607.647515 where: bonds (distance) C4'-P energy: -116.529 bonds (distance) P-C4' energy: -112.304 flat angles C4'-P-C4' energy: -126.334 flat angles P-C4'-P energy: -90.161 tors. eta vs tors. theta energy: -162.321 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1689.595124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.595124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.327377 (E_RNA) where: Base-Base interactions energy: -1159.700 where: short stacking energy: -487.134 Base-Backbone interact. energy: -0.386 local terms energy: -532.241991 where: bonds (distance) C4'-P energy: -83.768 bonds (distance) P-C4' energy: -105.220 flat angles C4'-P-C4' energy: -121.754 flat angles P-C4'-P energy: -70.957 tors. eta vs tors. theta energy: -150.543 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1600.019847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.019847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.601184 (E_RNA) where: Base-Base interactions energy: -1091.020 where: short stacking energy: -456.569 Base-Backbone interact. energy: -1.653 local terms energy: -515.927602 where: bonds (distance) C4'-P energy: -99.336 bonds (distance) P-C4' energy: -109.789 flat angles C4'-P-C4' energy: -113.352 flat angles P-C4'-P energy: -61.453 tors. eta vs tors. theta energy: -131.998 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1469.557014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.557014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.837314 (E_RNA) where: Base-Base interactions energy: -1006.077 where: short stacking energy: -396.228 Base-Backbone interact. energy: -2.210 local terms energy: -469.550092 where: bonds (distance) C4'-P energy: -99.367 bonds (distance) P-C4' energy: -99.639 flat angles C4'-P-C4' energy: -94.380 flat angles P-C4'-P energy: -64.211 tors. eta vs tors. theta energy: -111.953 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2284.380267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.380267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.068187 (E_RNA) where: Base-Base interactions energy: -1593.301 where: short stacking energy: -656.124 Base-Backbone interact. energy: -1.755 local terms energy: -691.012404 where: bonds (distance) C4'-P energy: -107.596 bonds (distance) P-C4' energy: -130.159 flat angles C4'-P-C4' energy: -142.696 flat angles P-C4'-P energy: -92.577 tors. eta vs tors. theta energy: -217.985 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2154.976224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.976224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.107112 (E_RNA) where: Base-Base interactions energy: -1486.130 where: short stacking energy: -647.816 Base-Backbone interact. energy: 0.056 local terms energy: -672.032596 where: bonds (distance) C4'-P energy: -109.081 bonds (distance) P-C4' energy: -123.286 flat angles C4'-P-C4' energy: -126.806 flat angles P-C4'-P energy: -100.845 tors. eta vs tors. theta energy: -212.014 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2053.929037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.929037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.686717 (E_RNA) where: Base-Base interactions energy: -1416.094 where: short stacking energy: -594.314 Base-Backbone interact. energy: -0.818 local terms energy: -647.775194 where: bonds (distance) C4'-P energy: -113.840 bonds (distance) P-C4' energy: -108.182 flat angles C4'-P-C4' energy: -138.276 flat angles P-C4'-P energy: -94.672 tors. eta vs tors. theta energy: -192.805 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2004.254604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.254604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.860997 (E_RNA) where: Base-Base interactions energy: -1369.430 where: short stacking energy: -550.532 Base-Backbone interact. energy: -2.743 local terms energy: -635.688412 where: bonds (distance) C4'-P energy: -125.173 bonds (distance) P-C4' energy: -113.647 flat angles C4'-P-C4' energy: -141.025 flat angles P-C4'-P energy: -86.642 tors. eta vs tors. theta energy: -169.202 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1972.307721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.307721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.467991 (E_RNA) where: Base-Base interactions energy: -1373.234 where: short stacking energy: -578.015 Base-Backbone interact. energy: -2.262 local terms energy: -599.972236 where: bonds (distance) C4'-P energy: -107.721 bonds (distance) P-C4' energy: -112.532 flat angles C4'-P-C4' energy: -124.100 flat angles P-C4'-P energy: -73.897 tors. eta vs tors. theta energy: -181.723 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1877.540627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.540627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.374285 (E_RNA) where: Base-Base interactions energy: -1275.735 where: short stacking energy: -542.468 Base-Backbone interact. energy: -3.711 local terms energy: -602.927976 where: bonds (distance) C4'-P energy: -105.657 bonds (distance) P-C4' energy: -111.116 flat angles C4'-P-C4' energy: -128.885 flat angles P-C4'-P energy: -89.466 tors. eta vs tors. theta energy: -167.803 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1815.450370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.450370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.616428 (E_RNA) where: Base-Base interactions energy: -1248.509 where: short stacking energy: -511.600 Base-Backbone interact. energy: -0.834 local terms energy: -570.273431 where: bonds (distance) C4'-P energy: -107.003 bonds (distance) P-C4' energy: -114.757 flat angles C4'-P-C4' energy: -126.056 flat angles P-C4'-P energy: -67.098 tors. eta vs tors. theta energy: -155.359 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1690.390452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.390452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.780368 (E_RNA) where: Base-Base interactions energy: -1167.618 where: short stacking energy: -475.029 Base-Backbone interact. energy: -1.586 local terms energy: -529.576618 where: bonds (distance) C4'-P energy: -91.467 bonds (distance) P-C4' energy: -96.021 flat angles C4'-P-C4' energy: -116.097 flat angles P-C4'-P energy: -75.773 tors. eta vs tors. theta energy: -150.218 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1544.166911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.166911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.855054 (E_RNA) where: Base-Base interactions energy: -1070.701 where: short stacking energy: -422.005 Base-Backbone interact. energy: -1.506 local terms energy: -475.647863 where: bonds (distance) C4'-P energy: -79.361 bonds (distance) P-C4' energy: -96.395 flat angles C4'-P-C4' energy: -123.065 flat angles P-C4'-P energy: -66.008 tors. eta vs tors. theta energy: -110.818 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1440.287095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.287095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.501776 (E_RNA) where: Base-Base interactions energy: -1003.582 where: short stacking energy: -406.846 Base-Backbone interact. energy: -2.340 local terms energy: -446.580540 where: bonds (distance) C4'-P energy: -88.766 bonds (distance) P-C4' energy: -80.616 flat angles C4'-P-C4' energy: -99.772 flat angles P-C4'-P energy: -62.909 tors. eta vs tors. theta energy: -114.519 Dist. restrs. and SS energy: 12.215 (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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2313.928760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.928760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.790903 (E_RNA) where: Base-Base interactions energy: -1608.733 where: short stacking energy: -666.404 Base-Backbone interact. energy: -1.858 local terms energy: -705.200067 where: bonds (distance) C4'-P energy: -116.076 bonds (distance) P-C4' energy: -122.957 flat angles C4'-P-C4' energy: -145.375 flat angles P-C4'-P energy: -103.902 tors. eta vs tors. theta energy: -216.890 Dist. restrs. and SS energy: 1.862 (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: 190 Temperature: 0.950000 Total energy: -2163.834050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.834050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.223926 (E_RNA) where: Base-Base interactions energy: -1468.305 where: short stacking energy: -632.724 Base-Backbone interact. energy: 1.763 local terms energy: -700.681525 where: bonds (distance) C4'-P energy: -121.217 bonds (distance) P-C4' energy: -140.385 flat angles C4'-P-C4' energy: -136.687 flat angles P-C4'-P energy: -97.486 tors. eta vs tors. theta energy: -204.906 Dist. restrs. and SS energy: 3.390 (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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2081.367306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.367306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.291618 (E_RNA) where: Base-Base interactions energy: -1460.104 where: short stacking energy: -616.651 Base-Backbone interact. energy: -3.959 local terms energy: -626.227874 where: bonds (distance) C4'-P energy: -118.407 bonds (distance) P-C4' energy: -102.680 flat angles C4'-P-C4' energy: -138.202 flat angles P-C4'-P energy: -80.087 tors. eta vs tors. theta energy: -186.851 Dist. restrs. and SS energy: 8.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1980.018427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.018427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.933704 (E_RNA) where: Base-Base interactions energy: -1367.263 where: short stacking energy: -571.190 Base-Backbone interact. energy: -1.971 local terms energy: -612.700276 where: bonds (distance) C4'-P energy: -112.920 bonds (distance) P-C4' energy: -106.377 flat angles C4'-P-C4' energy: -125.185 flat angles P-C4'-P energy: -93.743 tors. eta vs tors. theta energy: -174.476 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1968.262201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.262201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.187449 (E_RNA) where: Base-Base interactions energy: -1366.931 where: short stacking energy: -556.566 Base-Backbone interact. energy: -1.924 local terms energy: -601.332019 where: bonds (distance) C4'-P energy: -112.527 bonds (distance) P-C4' energy: -96.253 flat angles C4'-P-C4' energy: -131.838 flat angles P-C4'-P energy: -77.320 tors. eta vs tors. theta energy: -183.395 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1876.096893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.096893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.533176 (E_RNA) where: Base-Base interactions energy: -1275.834 where: short stacking energy: -544.081 Base-Backbone interact. energy: -0.906 local terms energy: -602.792270 where: bonds (distance) C4'-P energy: -95.770 bonds (distance) P-C4' energy: -105.913 flat angles C4'-P-C4' energy: -133.926 flat angles P-C4'-P energy: -87.212 tors. eta vs tors. theta energy: -179.972 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1737.098419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.098419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.381453 (E_RNA) where: Base-Base interactions energy: -1160.209 where: short stacking energy: -498.479 Base-Backbone interact. energy: -3.194 local terms energy: -575.978012 where: bonds (distance) C4'-P energy: -107.966 bonds (distance) P-C4' energy: -113.199 flat angles C4'-P-C4' energy: -128.736 flat angles P-C4'-P energy: -79.196 tors. eta vs tors. theta energy: -146.880 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1723.893584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.893584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.497652 (E_RNA) where: Base-Base interactions energy: -1181.088 where: short stacking energy: -513.413 Base-Backbone interact. energy: -0.532 local terms energy: -545.877732 where: bonds (distance) C4'-P energy: -99.210 bonds (distance) P-C4' energy: -104.451 flat angles C4'-P-C4' energy: -126.737 flat angles P-C4'-P energy: -76.491 tors. eta vs tors. theta energy: -138.989 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1604.126863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.126863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.050152 (E_RNA) where: Base-Base interactions energy: -1084.981 where: short stacking energy: -438.739 Base-Backbone interact. energy: -1.511 local terms energy: -521.558029 where: bonds (distance) C4'-P energy: -104.038 bonds (distance) P-C4' energy: -105.281 flat angles C4'-P-C4' energy: -110.092 flat angles P-C4'-P energy: -67.482 tors. eta vs tors. theta energy: -134.665 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1496.576438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.576438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.248415 (E_RNA) where: Base-Base interactions energy: -1038.561 where: short stacking energy: -423.116 Base-Backbone interact. energy: -2.997 local terms energy: -460.689645 where: bonds (distance) C4'-P energy: -95.759 bonds (distance) P-C4' energy: -88.743 flat angles C4'-P-C4' energy: -100.427 flat angles P-C4'-P energy: -65.812 tors. eta vs tors. theta energy: -109.949 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2312.055672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.055672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.481020 (E_RNA) where: Base-Base interactions energy: -1603.129 where: short stacking energy: -658.195 Base-Backbone interact. energy: -1.217 local terms energy: -710.135861 where: bonds (distance) C4'-P energy: -126.223 bonds (distance) P-C4' energy: -118.359 flat angles C4'-P-C4' energy: -148.174 flat angles P-C4'-P energy: -105.804 tors. eta vs tors. theta energy: -211.577 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2145.544850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.544850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.025678 (E_RNA) where: Base-Base interactions energy: -1497.949 where: short stacking energy: -629.754 Base-Backbone interact. energy: 0.581 local terms energy: -651.657555 where: bonds (distance) C4'-P energy: -115.290 bonds (distance) P-C4' energy: -119.321 flat angles C4'-P-C4' energy: -131.928 flat angles P-C4'-P energy: -95.176 tors. eta vs tors. theta energy: -189.942 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2078.219070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.219070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.949042 (E_RNA) where: Base-Base interactions energy: -1466.390 where: short stacking energy: -610.956 Base-Backbone interact. energy: -2.751 local terms energy: -617.807246 where: bonds (distance) C4'-P energy: -97.457 bonds (distance) P-C4' energy: -114.122 flat angles C4'-P-C4' energy: -133.009 flat angles P-C4'-P energy: -93.644 tors. eta vs tors. theta energy: -179.576 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2027.007671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.007671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.160161 (E_RNA) where: Base-Base interactions energy: -1412.605 where: short stacking energy: -586.322 Base-Backbone interact. energy: -2.295 local terms energy: -616.260235 where: bonds (distance) C4'-P energy: -104.104 bonds (distance) P-C4' energy: -117.093 flat angles C4'-P-C4' energy: -132.148 flat angles P-C4'-P energy: -93.674 tors. eta vs tors. theta energy: -169.241 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1942.392688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.392688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.462554 (E_RNA) where: Base-Base interactions energy: -1332.488 where: short stacking energy: -569.789 Base-Backbone interact. energy: 1.812 local terms energy: -614.786234 where: bonds (distance) C4'-P energy: -100.413 bonds (distance) P-C4' energy: -110.327 flat angles C4'-P-C4' energy: -129.102 flat angles P-C4'-P energy: -94.457 tors. eta vs tors. theta energy: -180.486 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1894.831070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.831070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.373580 (E_RNA) where: Base-Base interactions energy: -1306.023 where: short stacking energy: -547.724 Base-Backbone interact. energy: -2.693 local terms energy: -589.658106 where: bonds (distance) C4'-P energy: -99.237 bonds (distance) P-C4' energy: -88.216 flat angles C4'-P-C4' energy: -137.957 flat angles P-C4'-P energy: -82.808 tors. eta vs tors. theta energy: -181.439 Dist. restrs. and SS energy: 3.543 (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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1776.347263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.347263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.941619 (E_RNA) where: Base-Base interactions energy: -1229.928 where: short stacking energy: -537.941 Base-Backbone interact. energy: -3.795 local terms energy: -548.218340 where: bonds (distance) C4'-P energy: -94.054 bonds (distance) P-C4' energy: -99.749 flat angles C4'-P-C4' energy: -128.537 flat angles P-C4'-P energy: -73.107 tors. eta vs tors. theta energy: -152.771 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1642.907927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.907927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.650228 (E_RNA) where: Base-Base interactions energy: -1140.181 where: short stacking energy: -501.548 Base-Backbone interact. energy: 0.524 local terms energy: -507.993330 where: bonds (distance) C4'-P energy: -80.702 bonds (distance) P-C4' energy: -100.781 flat angles C4'-P-C4' energy: -125.718 flat angles P-C4'-P energy: -61.471 tors. eta vs tors. theta energy: -139.321 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1544.514092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.514092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.339685 (E_RNA) where: Base-Base interactions energy: -1031.813 where: short stacking energy: -427.544 Base-Backbone interact. energy: -0.259 local terms energy: -515.267184 where: bonds (distance) C4'-P energy: -97.445 bonds (distance) P-C4' energy: -118.647 flat angles C4'-P-C4' energy: -112.531 flat angles P-C4'-P energy: -64.742 tors. eta vs tors. theta energy: -121.902 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1519.240958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.240958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.462068 (E_RNA) where: Base-Base interactions energy: -1059.984 where: short stacking energy: -426.824 Base-Backbone interact. energy: 0.274 local terms energy: -464.752192 where: bonds (distance) C4'-P energy: -78.947 bonds (distance) P-C4' energy: -101.761 flat angles C4'-P-C4' energy: -102.461 flat angles P-C4'-P energy: -53.269 tors. eta vs tors. theta energy: -128.315 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2296.078086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.078086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.959819 (E_RNA) where: Base-Base interactions energy: -1578.771 where: short stacking energy: -646.258 Base-Backbone interact. energy: -2.560 local terms energy: -716.628856 where: bonds (distance) C4'-P energy: -130.863 bonds (distance) P-C4' energy: -119.311 flat angles C4'-P-C4' energy: -149.806 flat angles P-C4'-P energy: -106.927 tors. eta vs tors. theta energy: -209.722 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2149.326668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.326668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.255210 (E_RNA) where: Base-Base interactions energy: -1501.613 where: short stacking energy: -623.042 Base-Backbone interact. energy: 2.530 local terms energy: -654.172105 where: bonds (distance) C4'-P energy: -116.876 bonds (distance) P-C4' energy: -121.598 flat angles C4'-P-C4' energy: -131.228 flat angles P-C4'-P energy: -86.670 tors. eta vs tors. theta energy: -197.801 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2027.382645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.382645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.856280 (E_RNA) where: Base-Base interactions energy: -1402.842 where: short stacking energy: -606.263 Base-Backbone interact. energy: -0.935 local terms energy: -631.079215 where: bonds (distance) C4'-P energy: -111.118 bonds (distance) P-C4' energy: -117.973 flat angles C4'-P-C4' energy: -134.341 flat angles P-C4'-P energy: -86.339 tors. eta vs tors. theta energy: -181.309 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1989.749073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.749073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.287258 (E_RNA) where: Base-Base interactions energy: -1375.669 where: short stacking energy: -563.347 Base-Backbone interact. energy: -1.980 local terms energy: -620.638167 where: bonds (distance) C4'-P energy: -113.865 bonds (distance) P-C4' energy: -118.553 flat angles C4'-P-C4' energy: -120.230 flat angles P-C4'-P energy: -85.884 tors. eta vs tors. theta energy: -182.106 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1921.208815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.208815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.859994 (E_RNA) where: Base-Base interactions energy: -1321.198 where: short stacking energy: -552.989 Base-Backbone interact. energy: -1.086 local terms energy: -600.576316 where: bonds (distance) C4'-P energy: -117.460 bonds (distance) P-C4' energy: -102.925 flat angles C4'-P-C4' energy: -132.215 flat angles P-C4'-P energy: -73.436 tors. eta vs tors. theta energy: -174.539 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1847.206815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.206815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.656253 (E_RNA) where: Base-Base interactions energy: -1266.776 where: short stacking energy: -521.403 Base-Backbone interact. energy: -3.551 local terms energy: -580.329623 where: bonds (distance) C4'-P energy: -93.664 bonds (distance) P-C4' energy: -102.351 flat angles C4'-P-C4' energy: -132.109 flat angles P-C4'-P energy: -89.988 tors. eta vs tors. theta energy: -162.218 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1786.238190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.238190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.768260 (E_RNA) where: Base-Base interactions energy: -1207.166 where: short stacking energy: -516.396 Base-Backbone interact. energy: -2.253 local terms energy: -580.348911 where: bonds (distance) C4'-P energy: -103.149 bonds (distance) P-C4' energy: -113.406 flat angles C4'-P-C4' energy: -123.056 flat angles P-C4'-P energy: -84.130 tors. eta vs tors. theta energy: -156.608 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1657.651047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.651047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.690002 (E_RNA) where: Base-Base interactions energy: -1145.731 where: short stacking energy: -466.009 Base-Backbone interact. energy: -2.113 local terms energy: -514.846276 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -115.532 flat angles C4'-P-C4' energy: -106.856 flat angles P-C4'-P energy: -77.616 tors. eta vs tors. theta energy: -142.595 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1579.948346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.948346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.231478 (E_RNA) where: Base-Base interactions energy: -1075.712 where: short stacking energy: -443.711 Base-Backbone interact. energy: -2.085 local terms energy: -507.434410 where: bonds (distance) C4'-P energy: -84.564 bonds (distance) P-C4' energy: -96.581 flat angles C4'-P-C4' energy: -117.392 flat angles P-C4'-P energy: -68.574 tors. eta vs tors. theta energy: -140.324 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1561.631615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.631615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.617789 (E_RNA) where: Base-Base interactions energy: -1047.597 where: short stacking energy: -428.961 Base-Backbone interact. energy: 0.016 local terms energy: -519.036686 where: bonds (distance) C4'-P energy: -110.670 bonds (distance) P-C4' energy: -95.246 flat angles C4'-P-C4' energy: -110.200 flat angles P-C4'-P energy: -77.729 tors. eta vs tors. theta energy: -125.192 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2296.454277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.454277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.391874 (E_RNA) where: Base-Base interactions energy: -1596.328 where: short stacking energy: -659.209 Base-Backbone interact. energy: -3.397 local terms energy: -698.666854 where: bonds (distance) C4'-P energy: -119.829 bonds (distance) P-C4' energy: -127.773 flat angles C4'-P-C4' energy: -139.440 flat angles P-C4'-P energy: -89.510 tors. eta vs tors. theta energy: -222.116 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2169.337462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.337462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.482551 (E_RNA) where: Base-Base interactions energy: -1498.989 where: short stacking energy: -621.612 Base-Backbone interact. energy: -1.790 local terms energy: -669.703240 where: bonds (distance) C4'-P energy: -120.451 bonds (distance) P-C4' energy: -123.136 flat angles C4'-P-C4' energy: -136.098 flat angles P-C4'-P energy: -92.954 tors. eta vs tors. theta energy: -197.065 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2066.570903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.570903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.438518 (E_RNA) where: Base-Base interactions energy: -1395.671 where: short stacking energy: -582.112 Base-Backbone interact. energy: -2.875 local terms energy: -676.891856 where: bonds (distance) C4'-P energy: -133.965 bonds (distance) P-C4' energy: -127.386 flat angles C4'-P-C4' energy: -133.338 flat angles P-C4'-P energy: -93.485 tors. eta vs tors. theta energy: -188.718 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2013.350590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.350590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.579882 (E_RNA) where: Base-Base interactions energy: -1381.881 where: short stacking energy: -571.387 Base-Backbone interact. energy: -3.523 local terms energy: -632.175985 where: bonds (distance) C4'-P energy: -111.177 bonds (distance) P-C4' energy: -120.471 flat angles C4'-P-C4' energy: -135.483 flat angles P-C4'-P energy: -96.723 tors. eta vs tors. theta energy: -168.322 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1930.704690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.704690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.803765 (E_RNA) where: Base-Base interactions energy: -1336.425 where: short stacking energy: -571.021 Base-Backbone interact. energy: -2.874 local terms energy: -594.504334 where: bonds (distance) C4'-P energy: -109.451 bonds (distance) P-C4' energy: -94.940 flat angles C4'-P-C4' energy: -131.312 flat angles P-C4'-P energy: -85.947 tors. eta vs tors. theta energy: -172.853 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1866.847014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.847014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.610619 (E_RNA) where: Base-Base interactions energy: -1303.776 where: short stacking energy: -544.845 Base-Backbone interact. energy: 0.831 local terms energy: -565.664945 where: bonds (distance) C4'-P energy: -92.000 bonds (distance) P-C4' energy: -97.583 flat angles C4'-P-C4' energy: -127.064 flat angles P-C4'-P energy: -79.735 tors. eta vs tors. theta energy: -169.283 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1741.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.399260 (E_RNA) where: Base-Base interactions energy: -1188.832 where: short stacking energy: -484.769 Base-Backbone interact. energy: -3.822 local terms energy: -550.745781 where: bonds (distance) C4'-P energy: -109.276 bonds (distance) P-C4' energy: -99.453 flat angles C4'-P-C4' energy: -118.414 flat angles P-C4'-P energy: -82.154 tors. eta vs tors. theta energy: -141.448 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1711.603105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.603105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.404243 (E_RNA) where: Base-Base interactions energy: -1197.643 where: short stacking energy: -474.507 Base-Backbone interact. energy: -1.761 local terms energy: -515.000275 where: bonds (distance) C4'-P energy: -77.072 bonds (distance) P-C4' energy: -109.517 flat angles C4'-P-C4' energy: -110.862 flat angles P-C4'-P energy: -67.054 tors. eta vs tors. theta energy: -150.494 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1641.149884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.149884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.644083 (E_RNA) where: Base-Base interactions energy: -1127.748 where: short stacking energy: -469.529 Base-Backbone interact. energy: -0.363 local terms energy: -516.533278 where: bonds (distance) C4'-P energy: -96.655 bonds (distance) P-C4' energy: -101.887 flat angles C4'-P-C4' energy: -117.382 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -142.464 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1551.432307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.432307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.129797 (E_RNA) where: Base-Base interactions energy: -1072.273 where: short stacking energy: -440.636 Base-Backbone interact. energy: -1.924 local terms energy: -481.933114 where: bonds (distance) C4'-P energy: -83.879 bonds (distance) P-C4' energy: -109.175 flat angles C4'-P-C4' energy: -116.378 flat angles P-C4'-P energy: -53.487 tors. eta vs tors. theta energy: -119.014 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2303.269991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.269991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.145383 (E_RNA) where: Base-Base interactions energy: -1599.129 where: short stacking energy: -649.840 Base-Backbone interact. energy: -0.713 local terms energy: -708.303836 where: bonds (distance) C4'-P energy: -120.265 bonds (distance) P-C4' energy: -133.473 flat angles C4'-P-C4' energy: -151.810 flat angles P-C4'-P energy: -86.953 tors. eta vs tors. theta energy: -215.802 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2177.252408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.252408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.006197 (E_RNA) where: Base-Base interactions energy: -1503.564 where: short stacking energy: -628.922 Base-Backbone interact. energy: -1.072 local terms energy: -675.370252 where: bonds (distance) C4'-P energy: -117.299 bonds (distance) P-C4' energy: -120.497 flat angles C4'-P-C4' energy: -132.581 flat angles P-C4'-P energy: -102.139 tors. eta vs tors. theta energy: -202.853 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2054.391301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.391301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.581646 (E_RNA) where: Base-Base interactions energy: -1400.236 where: short stacking energy: -573.835 Base-Backbone interact. energy: -0.156 local terms energy: -658.190244 where: bonds (distance) C4'-P energy: -111.249 bonds (distance) P-C4' energy: -123.110 flat angles C4'-P-C4' energy: -127.893 flat angles P-C4'-P energy: -104.199 tors. eta vs tors. theta energy: -191.739 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2013.959562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.959562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.089485 (E_RNA) where: Base-Base interactions energy: -1400.172 where: short stacking energy: -582.026 Base-Backbone interact. energy: -1.449 local terms energy: -621.468928 where: bonds (distance) C4'-P energy: -109.743 bonds (distance) P-C4' energy: -109.280 flat angles C4'-P-C4' energy: -129.943 flat angles P-C4'-P energy: -88.290 tors. eta vs tors. theta energy: -184.213 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1939.267927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.267927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.976476 (E_RNA) where: Base-Base interactions energy: -1354.086 where: short stacking energy: -558.644 Base-Backbone interact. energy: -2.676 local terms energy: -584.215015 where: bonds (distance) C4'-P energy: -109.203 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -116.138 flat angles P-C4'-P energy: -70.873 tors. eta vs tors. theta energy: -180.487 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1812.915260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.915260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.941936 (E_RNA) where: Base-Base interactions energy: -1229.056 where: short stacking energy: -518.695 Base-Backbone interact. energy: -0.048 local terms energy: -587.837778 where: bonds (distance) C4'-P energy: -109.180 bonds (distance) P-C4' energy: -117.861 flat angles C4'-P-C4' energy: -119.709 flat angles P-C4'-P energy: -84.215 tors. eta vs tors. theta energy: -156.873 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1748.031145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.031145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.875114 (E_RNA) where: Base-Base interactions energy: -1179.863 where: short stacking energy: -489.248 Base-Backbone interact. energy: -3.600 local terms energy: -570.412458 where: bonds (distance) C4'-P energy: -95.051 bonds (distance) P-C4' energy: -115.283 flat angles C4'-P-C4' energy: -127.134 flat angles P-C4'-P energy: -73.539 tors. eta vs tors. theta energy: -159.406 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1654.620245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.620245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.345161 (E_RNA) where: Base-Base interactions energy: -1113.167 where: short stacking energy: -454.358 Base-Backbone interact. energy: 0.012 local terms energy: -545.190706 where: bonds (distance) C4'-P energy: -105.342 bonds (distance) P-C4' energy: -107.467 flat angles C4'-P-C4' energy: -120.022 flat angles P-C4'-P energy: -74.316 tors. eta vs tors. theta energy: -138.044 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1553.957787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.957787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.805820 (E_RNA) where: Base-Base interactions energy: -1064.094 where: short stacking energy: -448.630 Base-Backbone interact. energy: -2.427 local terms energy: -496.284842 where: bonds (distance) C4'-P energy: -83.542 bonds (distance) P-C4' energy: -112.438 flat angles C4'-P-C4' energy: -111.251 flat angles P-C4'-P energy: -55.047 tors. eta vs tors. theta energy: -134.006 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1550.145365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.145365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.655617 (E_RNA) where: Base-Base interactions energy: -1056.401 where: short stacking energy: -422.614 Base-Backbone interact. energy: -1.149 local terms energy: -500.105696 where: bonds (distance) C4'-P energy: -90.395 bonds (distance) P-C4' energy: -91.543 flat angles C4'-P-C4' energy: -125.387 flat angles P-C4'-P energy: -57.014 tors. eta vs tors. theta energy: -135.766 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2298.372917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.372917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.965022 (E_RNA) where: Base-Base interactions energy: -1605.102 where: short stacking energy: -644.747 Base-Backbone interact. energy: -2.528 local terms energy: -692.335367 where: bonds (distance) C4'-P energy: -125.737 bonds (distance) P-C4' energy: -123.879 flat angles C4'-P-C4' energy: -135.925 flat angles P-C4'-P energy: -94.914 tors. eta vs tors. theta energy: -211.880 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2162.068890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.068890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.475095 (E_RNA) where: Base-Base interactions energy: -1486.716 where: short stacking energy: -610.761 Base-Backbone interact. energy: -3.752 local terms energy: -677.006943 where: bonds (distance) C4'-P energy: -118.431 bonds (distance) P-C4' energy: -107.552 flat angles C4'-P-C4' energy: -143.413 flat angles P-C4'-P energy: -102.479 tors. eta vs tors. theta energy: -205.132 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2063.488392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.488392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.402454 (E_RNA) where: Base-Base interactions energy: -1419.167 where: short stacking energy: -583.398 Base-Backbone interact. energy: 0.844 local terms energy: -649.079762 where: bonds (distance) C4'-P energy: -110.798 bonds (distance) P-C4' energy: -116.467 flat angles C4'-P-C4' energy: -134.376 flat angles P-C4'-P energy: -87.631 tors. eta vs tors. theta energy: -199.809 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1977.936170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.936170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.125436 (E_RNA) where: Base-Base interactions energy: -1337.431 where: short stacking energy: -573.859 Base-Backbone interact. energy: -3.269 local terms energy: -648.425533 where: bonds (distance) C4'-P energy: -119.830 bonds (distance) P-C4' energy: -118.735 flat angles C4'-P-C4' energy: -135.920 flat angles P-C4'-P energy: -90.389 tors. eta vs tors. theta energy: -183.552 Dist. restrs. and SS energy: 11.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1920.977472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.977472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.252040 (E_RNA) where: Base-Base interactions energy: -1321.794 where: short stacking energy: -554.374 Base-Backbone interact. energy: -0.546 local terms energy: -599.911668 where: bonds (distance) C4'-P energy: -94.457 bonds (distance) P-C4' energy: -110.942 flat angles C4'-P-C4' energy: -129.184 flat angles P-C4'-P energy: -87.789 tors. eta vs tors. theta energy: -177.539 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1817.277602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.277602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.446008 (E_RNA) where: Base-Base interactions energy: -1242.173 where: short stacking energy: -531.526 Base-Backbone interact. energy: -3.435 local terms energy: -574.837949 where: bonds (distance) C4'-P energy: -101.904 bonds (distance) P-C4' energy: -115.681 flat angles C4'-P-C4' energy: -118.889 flat angles P-C4'-P energy: -78.757 tors. eta vs tors. theta energy: -159.607 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1746.904642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.904642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.272479 (E_RNA) where: Base-Base interactions energy: -1184.233 where: short stacking energy: -519.596 Base-Backbone interact. energy: 1.600 local terms energy: -568.639116 where: bonds (distance) C4'-P energy: -100.962 bonds (distance) P-C4' energy: -99.703 flat angles C4'-P-C4' energy: -132.760 flat angles P-C4'-P energy: -75.259 tors. eta vs tors. theta energy: -159.955 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1742.821103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.821103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.610507 (E_RNA) where: Base-Base interactions energy: -1175.603 where: short stacking energy: -501.838 Base-Backbone interact. energy: -1.086 local terms energy: -568.921564 where: bonds (distance) C4'-P energy: -104.073 bonds (distance) P-C4' energy: -101.099 flat angles C4'-P-C4' energy: -118.052 flat angles P-C4'-P energy: -85.877 tors. eta vs tors. theta energy: -159.821 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1577.097991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.097991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.338569 (E_RNA) where: Base-Base interactions energy: -1095.372 where: short stacking energy: -463.224 Base-Backbone interact. energy: 5.028 local terms energy: -492.994228 where: bonds (distance) C4'-P energy: -90.140 bonds (distance) P-C4' energy: -92.346 flat angles C4'-P-C4' energy: -111.670 flat angles P-C4'-P energy: -64.100 tors. eta vs tors. theta energy: -134.740 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1479.388718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.388718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.838763 (E_RNA) where: Base-Base interactions energy: -1031.031 where: short stacking energy: -425.406 Base-Backbone interact. energy: -1.821 local terms energy: -452.986762 where: bonds (distance) C4'-P energy: -77.891 bonds (distance) P-C4' energy: -96.435 flat angles C4'-P-C4' energy: -94.459 flat angles P-C4'-P energy: -51.414 tors. eta vs tors. theta energy: -132.788 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2303.558646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.558646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.594709 (E_RNA) where: Base-Base interactions energy: -1608.752 where: short stacking energy: -656.436 Base-Backbone interact. energy: -6.085 local terms energy: -690.757082 where: bonds (distance) C4'-P energy: -111.466 bonds (distance) P-C4' energy: -127.915 flat angles C4'-P-C4' energy: -136.790 flat angles P-C4'-P energy: -106.966 tors. eta vs tors. theta energy: -207.619 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2168.117409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.117409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.848124 (E_RNA) where: Base-Base interactions energy: -1482.397 where: short stacking energy: -627.728 Base-Backbone interact. energy: -1.390 local terms energy: -687.061127 where: bonds (distance) C4'-P energy: -119.410 bonds (distance) P-C4' energy: -121.057 flat angles C4'-P-C4' energy: -146.281 flat angles P-C4'-P energy: -92.871 tors. eta vs tors. theta energy: -207.443 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2087.100600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.100600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.406791 (E_RNA) where: Base-Base interactions energy: -1446.595 where: short stacking energy: -580.535 Base-Backbone interact. energy: -3.419 local terms energy: -642.393037 where: bonds (distance) C4'-P energy: -107.561 bonds (distance) P-C4' energy: -126.783 flat angles C4'-P-C4' energy: -137.303 flat angles P-C4'-P energy: -91.157 tors. eta vs tors. theta energy: -179.589 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1994.650924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.650924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.956742 (E_RNA) where: Base-Base interactions energy: -1381.870 where: short stacking energy: -557.749 Base-Backbone interact. energy: -1.776 local terms energy: -617.311031 where: bonds (distance) C4'-P energy: -119.695 bonds (distance) P-C4' energy: -96.599 flat angles C4'-P-C4' energy: -132.356 flat angles P-C4'-P energy: -88.101 tors. eta vs tors. theta energy: -180.560 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1924.621857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.621857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.656106 (E_RNA) where: Base-Base interactions energy: -1302.173 where: short stacking energy: -545.253 Base-Backbone interact. energy: -1.367 local terms energy: -625.116347 where: bonds (distance) C4'-P energy: -119.419 bonds (distance) P-C4' energy: -117.706 flat angles C4'-P-C4' energy: -138.539 flat angles P-C4'-P energy: -80.849 tors. eta vs tors. theta energy: -168.603 Dist. restrs. and SS energy: 4.034 (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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1771.871433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.871433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.866290 (E_RNA) where: Base-Base interactions energy: -1230.610 where: short stacking energy: -500.729 Base-Backbone interact. energy: -3.337 local terms energy: -539.918874 where: bonds (distance) C4'-P energy: -101.196 bonds (distance) P-C4' energy: -106.810 flat angles C4'-P-C4' energy: -107.139 flat angles P-C4'-P energy: -65.704 tors. eta vs tors. theta energy: -159.069 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1773.442427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.442427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.759731 (E_RNA) where: Base-Base interactions energy: -1205.850 where: short stacking energy: -475.974 Base-Backbone interact. energy: 2.366 local terms energy: -573.275618 where: bonds (distance) C4'-P energy: -117.564 bonds (distance) P-C4' energy: -94.631 flat angles C4'-P-C4' energy: -128.013 flat angles P-C4'-P energy: -80.543 tors. eta vs tors. theta energy: -152.525 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1710.224713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.224713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.897473 (E_RNA) where: Base-Base interactions energy: -1168.144 where: short stacking energy: -480.177 Base-Backbone interact. energy: -2.825 local terms energy: -543.927810 where: bonds (distance) C4'-P energy: -95.826 bonds (distance) P-C4' energy: -102.462 flat angles C4'-P-C4' energy: -120.909 flat angles P-C4'-P energy: -75.087 tors. eta vs tors. theta energy: -149.644 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1575.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.030458 (E_RNA) where: Base-Base interactions energy: -1085.233 where: short stacking energy: -458.294 Base-Backbone interact. energy: -1.161 local terms energy: -494.636687 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -105.390 flat angles C4'-P-C4' energy: -110.530 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -135.629 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1546.971826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.971826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.857679 (E_RNA) where: Base-Base interactions energy: -1053.276 where: short stacking energy: -451.355 Base-Backbone interact. energy: 0.021 local terms energy: -497.603351 where: bonds (distance) C4'-P energy: -88.888 bonds (distance) P-C4' energy: -101.225 flat angles C4'-P-C4' energy: -105.433 flat angles P-C4'-P energy: -69.278 tors. eta vs tors. theta energy: -132.780 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2305.594343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.594343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.214930 (E_RNA) where: Base-Base interactions energy: -1599.568 where: short stacking energy: -677.181 Base-Backbone interact. energy: -2.204 local terms energy: -705.443272 where: bonds (distance) C4'-P energy: -123.638 bonds (distance) P-C4' energy: -117.004 flat angles C4'-P-C4' energy: -147.852 flat angles P-C4'-P energy: -96.877 tors. eta vs tors. theta energy: -220.072 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2191.575194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.575194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.878229 (E_RNA) where: Base-Base interactions energy: -1513.255 where: short stacking energy: -639.413 Base-Backbone interact. energy: -2.917 local terms energy: -677.706663 where: bonds (distance) C4'-P energy: -122.533 bonds (distance) P-C4' energy: -120.568 flat angles C4'-P-C4' energy: -141.983 flat angles P-C4'-P energy: -88.230 tors. eta vs tors. theta energy: -204.392 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2107.691204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.691204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.272581 (E_RNA) where: Base-Base interactions energy: -1442.640 where: short stacking energy: -596.141 Base-Backbone interact. energy: -1.355 local terms energy: -667.277862 where: bonds (distance) C4'-P energy: -113.041 bonds (distance) P-C4' energy: -124.666 flat angles C4'-P-C4' energy: -148.384 flat angles P-C4'-P energy: -95.763 tors. eta vs tors. theta energy: -185.424 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2004.868998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.868998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.203227 (E_RNA) where: Base-Base interactions energy: -1410.885 where: short stacking energy: -574.303 Base-Backbone interact. energy: -2.461 local terms energy: -599.857191 where: bonds (distance) C4'-P energy: -91.851 bonds (distance) P-C4' energy: -117.542 flat angles C4'-P-C4' energy: -128.425 flat angles P-C4'-P energy: -80.785 tors. eta vs tors. theta energy: -181.254 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1893.901931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.901931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.166825 (E_RNA) where: Base-Base interactions energy: -1288.065 where: short stacking energy: -544.670 Base-Backbone interact. energy: -1.509 local terms energy: -606.592738 where: bonds (distance) C4'-P energy: -99.927 bonds (distance) P-C4' energy: -112.088 flat angles C4'-P-C4' energy: -129.727 flat angles P-C4'-P energy: -82.988 tors. eta vs tors. theta energy: -181.864 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1783.734294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.734294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.629008 (E_RNA) where: Base-Base interactions energy: -1225.936 where: short stacking energy: -514.561 Base-Backbone interact. energy: -2.310 local terms energy: -558.383241 where: bonds (distance) C4'-P energy: -99.171 bonds (distance) P-C4' energy: -110.457 flat angles C4'-P-C4' energy: -123.839 flat angles P-C4'-P energy: -68.765 tors. eta vs tors. theta energy: -156.152 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1739.818579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.818579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.140619 (E_RNA) where: Base-Base interactions energy: -1213.211 where: short stacking energy: -498.640 Base-Backbone interact. energy: -0.825 local terms energy: -529.105373 where: bonds (distance) C4'-P energy: -78.235 bonds (distance) P-C4' energy: -119.700 flat angles C4'-P-C4' energy: -112.970 flat angles P-C4'-P energy: -77.492 tors. eta vs tors. theta energy: -140.708 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1660.777089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.777089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.944009 (E_RNA) where: Base-Base interactions energy: -1121.772 where: short stacking energy: -466.299 Base-Backbone interact. energy: -3.144 local terms energy: -542.028195 where: bonds (distance) C4'-P energy: -104.344 bonds (distance) P-C4' energy: -107.572 flat angles C4'-P-C4' energy: -117.851 flat angles P-C4'-P energy: -69.453 tors. eta vs tors. theta energy: -142.808 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1578.575553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.575553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.517017 (E_RNA) where: Base-Base interactions energy: -1128.945 where: short stacking energy: -457.008 Base-Backbone interact. energy: -2.211 local terms energy: -451.360586 where: bonds (distance) C4'-P energy: -75.646 bonds (distance) P-C4' energy: -85.988 flat angles C4'-P-C4' energy: -115.347 flat angles P-C4'-P energy: -57.785 tors. eta vs tors. theta energy: -116.596 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1589.263245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.263245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.129626 (E_RNA) where: Base-Base interactions energy: -1097.307 where: short stacking energy: -451.456 Base-Backbone interact. energy: 0.958 local terms energy: -496.780838 where: bonds (distance) C4'-P energy: -89.493 bonds (distance) P-C4' energy: -79.064 flat angles C4'-P-C4' energy: -121.592 flat angles P-C4'-P energy: -65.654 tors. eta vs tors. theta energy: -140.978 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2299.132733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.132733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.588134 (E_RNA) where: Base-Base interactions energy: -1600.801 where: short stacking energy: -659.309 Base-Backbone interact. energy: -1.801 local terms energy: -699.986107 where: bonds (distance) C4'-P energy: -121.913 bonds (distance) P-C4' energy: -137.918 flat angles C4'-P-C4' energy: -137.270 flat angles P-C4'-P energy: -92.923 tors. eta vs tors. theta energy: -209.962 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2173.243810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.243810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.548419 (E_RNA) where: Base-Base interactions energy: -1499.965 where: short stacking energy: -637.179 Base-Backbone interact. energy: -2.348 local terms energy: -674.235823 where: bonds (distance) C4'-P energy: -126.575 bonds (distance) P-C4' energy: -119.648 flat angles C4'-P-C4' energy: -145.526 flat angles P-C4'-P energy: -83.693 tors. eta vs tors. theta energy: -198.793 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2107.995763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.995763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.824229 (E_RNA) where: Base-Base interactions energy: -1473.864 where: short stacking energy: -616.206 Base-Backbone interact. energy: 3.111 local terms energy: -641.071513 where: bonds (distance) C4'-P energy: -118.056 bonds (distance) P-C4' energy: -114.499 flat angles C4'-P-C4' energy: -137.835 flat angles P-C4'-P energy: -81.347 tors. eta vs tors. theta energy: -189.335 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1989.776657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.776657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.225060 (E_RNA) where: Base-Base interactions energy: -1378.320 where: short stacking energy: -591.075 Base-Backbone interact. energy: -4.991 local terms energy: -613.913764 where: bonds (distance) C4'-P energy: -112.251 bonds (distance) P-C4' energy: -91.455 flat angles C4'-P-C4' energy: -134.374 flat angles P-C4'-P energy: -87.178 tors. eta vs tors. theta energy: -188.655 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1865.215702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.215702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.021676 (E_RNA) where: Base-Base interactions energy: -1280.097 where: short stacking energy: -563.120 Base-Backbone interact. energy: -2.256 local terms energy: -585.668494 where: bonds (distance) C4'-P energy: -104.477 bonds (distance) P-C4' energy: -104.617 flat angles C4'-P-C4' energy: -126.912 flat angles P-C4'-P energy: -83.113 tors. eta vs tors. theta energy: -166.549 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1790.187197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.187197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.452750 (E_RNA) where: Base-Base interactions energy: -1214.948 where: short stacking energy: -519.223 Base-Backbone interact. energy: -1.005 local terms energy: -577.499959 where: bonds (distance) C4'-P energy: -93.328 bonds (distance) P-C4' energy: -120.149 flat angles C4'-P-C4' energy: -134.425 flat angles P-C4'-P energy: -76.479 tors. eta vs tors. theta energy: -153.120 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1769.264160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.264160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.779511 (E_RNA) where: Base-Base interactions energy: -1210.525 where: short stacking energy: -498.535 Base-Backbone interact. energy: -2.614 local terms energy: -564.640828 where: bonds (distance) C4'-P energy: -100.128 bonds (distance) P-C4' energy: -107.340 flat angles C4'-P-C4' energy: -116.573 flat angles P-C4'-P energy: -78.633 tors. eta vs tors. theta energy: -161.966 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1695.983754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.983754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.328840 (E_RNA) where: Base-Base interactions energy: -1171.321 where: short stacking energy: -463.588 Base-Backbone interact. energy: -2.451 local terms energy: -524.557345 where: bonds (distance) C4'-P energy: -116.668 bonds (distance) P-C4' energy: -71.357 flat angles C4'-P-C4' energy: -108.866 flat angles P-C4'-P energy: -80.154 tors. eta vs tors. theta energy: -147.513 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1555.597563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.597563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.274407 (E_RNA) where: Base-Base interactions energy: -1071.704 where: short stacking energy: -460.072 Base-Backbone interact. energy: -0.572 local terms energy: -488.997827 where: bonds (distance) C4'-P energy: -94.349 bonds (distance) P-C4' energy: -99.612 flat angles C4'-P-C4' energy: -95.513 flat angles P-C4'-P energy: -71.495 tors. eta vs tors. theta energy: -128.029 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1493.381714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.381714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.907875 (E_RNA) where: Base-Base interactions energy: -1024.833 where: short stacking energy: -430.505 Base-Backbone interact. energy: -3.370 local terms energy: -471.704610 where: bonds (distance) C4'-P energy: -85.626 bonds (distance) P-C4' energy: -84.438 flat angles C4'-P-C4' energy: -111.658 flat angles P-C4'-P energy: -64.120 tors. eta vs tors. theta energy: -125.863 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2297.754047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.754047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.743356 (E_RNA) where: Base-Base interactions energy: -1575.011 where: short stacking energy: -662.830 Base-Backbone interact. energy: -1.942 local terms energy: -723.790066 where: bonds (distance) C4'-P energy: -117.269 bonds (distance) P-C4' energy: -132.562 flat angles C4'-P-C4' energy: -146.248 flat angles P-C4'-P energy: -109.984 tors. eta vs tors. theta energy: -217.727 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2173.874343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.874343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.795755 (E_RNA) where: Base-Base interactions energy: -1506.774 where: short stacking energy: -633.847 Base-Backbone interact. energy: -1.975 local terms energy: -668.047320 where: bonds (distance) C4'-P energy: -115.673 bonds (distance) P-C4' energy: -121.937 flat angles C4'-P-C4' energy: -129.853 flat angles P-C4'-P energy: -93.196 tors. eta vs tors. theta energy: -207.388 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2104.445408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.445408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.549005 (E_RNA) where: Base-Base interactions energy: -1449.479 where: short stacking energy: -609.923 Base-Backbone interact. energy: -1.154 local terms energy: -657.915798 where: bonds (distance) C4'-P energy: -119.060 bonds (distance) P-C4' energy: -120.980 flat angles C4'-P-C4' energy: -135.204 flat angles P-C4'-P energy: -89.812 tors. eta vs tors. theta energy: -192.859 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2026.867534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.867534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.998473 (E_RNA) where: Base-Base interactions energy: -1417.229 where: short stacking energy: -595.725 Base-Backbone interact. energy: -1.667 local terms energy: -616.102428 where: bonds (distance) C4'-P energy: -108.579 bonds (distance) P-C4' energy: -109.641 flat angles C4'-P-C4' energy: -123.627 flat angles P-C4'-P energy: -82.418 tors. eta vs tors. theta energy: -191.838 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1912.145176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.145176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.957607 (E_RNA) where: Base-Base interactions energy: -1321.518 where: short stacking energy: -550.203 Base-Backbone interact. energy: 2.150 local terms energy: -597.588891 where: bonds (distance) C4'-P energy: -117.036 bonds (distance) P-C4' energy: -100.452 flat angles C4'-P-C4' energy: -131.791 flat angles P-C4'-P energy: -79.741 tors. eta vs tors. theta energy: -168.569 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1793.235781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.235781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.702835 (E_RNA) where: Base-Base interactions energy: -1203.590 where: short stacking energy: -504.337 Base-Backbone interact. energy: -3.084 local terms energy: -589.028341 where: bonds (distance) C4'-P energy: -93.206 bonds (distance) P-C4' energy: -118.078 flat angles C4'-P-C4' energy: -129.600 flat angles P-C4'-P energy: -85.224 tors. eta vs tors. theta energy: -162.922 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1722.861422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.861422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.404584 (E_RNA) where: Base-Base interactions energy: -1204.640 where: short stacking energy: -492.955 Base-Backbone interact. energy: 2.456 local terms energy: -524.220511 where: bonds (distance) C4'-P energy: -84.220 bonds (distance) P-C4' energy: -112.409 flat angles C4'-P-C4' energy: -115.439 flat angles P-C4'-P energy: -73.431 tors. eta vs tors. theta energy: -138.722 Dist. restrs. and SS energy: 3.543 (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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1733.387844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.387844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.260046 (E_RNA) where: Base-Base interactions energy: -1168.213 where: short stacking energy: -496.346 Base-Backbone interact. energy: -1.381 local terms energy: -568.665534 where: bonds (distance) C4'-P energy: -113.229 bonds (distance) P-C4' energy: -113.368 flat angles C4'-P-C4' energy: -113.643 flat angles P-C4'-P energy: -78.689 tors. eta vs tors. theta energy: -149.737 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1530.838494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.838494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.849316 (E_RNA) where: Base-Base interactions energy: -1056.301 where: short stacking energy: -458.217 Base-Backbone interact. energy: -0.121 local terms energy: -481.427015 where: bonds (distance) C4'-P energy: -83.185 bonds (distance) P-C4' energy: -78.894 flat angles C4'-P-C4' energy: -116.268 flat angles P-C4'-P energy: -79.480 tors. eta vs tors. theta energy: -123.600 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1472.287335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.287335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.960236 (E_RNA) where: Base-Base interactions energy: -1016.383 where: short stacking energy: -396.624 Base-Backbone interact. energy: 2.227 local terms energy: -470.804570 where: bonds (distance) C4'-P energy: -96.249 bonds (distance) P-C4' energy: -94.264 flat angles C4'-P-C4' energy: -104.061 flat angles P-C4'-P energy: -68.656 tors. eta vs tors. theta energy: -107.575 Dist. restrs. and SS energy: 12.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2284.953907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.953907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.745432 (E_RNA) where: Base-Base interactions energy: -1602.552 where: short stacking energy: -652.666 Base-Backbone interact. energy: -0.861 local terms energy: -683.332143 where: bonds (distance) C4'-P energy: -108.153 bonds (distance) P-C4' energy: -114.910 flat angles C4'-P-C4' energy: -150.510 flat angles P-C4'-P energy: -108.323 tors. eta vs tors. theta energy: -201.436 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2167.367438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.367438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.285608 (E_RNA) where: Base-Base interactions energy: -1489.864 where: short stacking energy: -615.066 Base-Backbone interact. energy: 0.880 local terms energy: -680.301793 where: bonds (distance) C4'-P energy: -118.842 bonds (distance) P-C4' energy: -130.591 flat angles C4'-P-C4' energy: -130.703 flat angles P-C4'-P energy: -93.294 tors. eta vs tors. theta energy: -206.872 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2043.372910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.372910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.751466 (E_RNA) where: Base-Base interactions energy: -1401.822 where: short stacking energy: -567.370 Base-Backbone interact. energy: -2.016 local terms energy: -646.913154 where: bonds (distance) C4'-P energy: -114.328 bonds (distance) P-C4' energy: -123.098 flat angles C4'-P-C4' energy: -142.604 flat angles P-C4'-P energy: -83.309 tors. eta vs tors. theta energy: -183.574 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2094.724314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.724314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.939110 (E_RNA) where: Base-Base interactions energy: -1467.894 where: short stacking energy: -598.491 Base-Backbone interact. energy: 0.771 local terms energy: -630.815308 where: bonds (distance) C4'-P energy: -108.500 bonds (distance) P-C4' energy: -118.314 flat angles C4'-P-C4' energy: -131.642 flat angles P-C4'-P energy: -79.261 tors. eta vs tors. theta energy: -193.099 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1930.637296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.637296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.451334 (E_RNA) where: Base-Base interactions energy: -1310.122 where: short stacking energy: -551.678 Base-Backbone interact. energy: -0.226 local terms energy: -623.103005 where: bonds (distance) C4'-P energy: -110.901 bonds (distance) P-C4' energy: -114.590 flat angles C4'-P-C4' energy: -133.942 flat angles P-C4'-P energy: -82.841 tors. eta vs tors. theta energy: -180.828 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1808.038837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.038837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.015846 (E_RNA) where: Base-Base interactions energy: -1217.824 where: short stacking energy: -527.015 Base-Backbone interact. energy: -2.400 local terms energy: -590.791164 where: bonds (distance) C4'-P energy: -110.370 bonds (distance) P-C4' energy: -107.759 flat angles C4'-P-C4' energy: -127.511 flat angles P-C4'-P energy: -87.422 tors. eta vs tors. theta energy: -157.730 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1775.875227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.875227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.565434 (E_RNA) where: Base-Base interactions energy: -1262.804 where: short stacking energy: -502.481 Base-Backbone interact. energy: -1.233 local terms energy: -515.529186 where: bonds (distance) C4'-P energy: -92.989 bonds (distance) P-C4' energy: -98.930 flat angles C4'-P-C4' energy: -114.022 flat angles P-C4'-P energy: -67.603 tors. eta vs tors. theta energy: -141.985 Dist. restrs. and SS energy: 3.690 (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: 200 Temperature: 1.250000 Total energy: -1667.775925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.775925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.565139 (E_RNA) where: Base-Base interactions energy: -1140.652 where: short stacking energy: -471.353 Base-Backbone interact. energy: 0.780 local terms energy: -530.693556 where: bonds (distance) C4'-P energy: -104.865 bonds (distance) P-C4' energy: -100.121 flat angles C4'-P-C4' energy: -105.416 flat angles P-C4'-P energy: -65.903 tors. eta vs tors. theta energy: -154.388 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1524.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.254614 (E_RNA) where: Base-Base interactions energy: -1013.611 where: short stacking energy: -436.014 Base-Backbone interact. energy: -2.581 local terms energy: -521.063025 where: bonds (distance) C4'-P energy: -111.007 bonds (distance) P-C4' energy: -109.060 flat angles C4'-P-C4' energy: -94.393 flat angles P-C4'-P energy: -87.769 tors. eta vs tors. theta energy: -118.835 Dist. restrs. and SS energy: 13.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1432.463234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.463234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.956092 (E_RNA) where: Base-Base interactions energy: -961.565 where: short stacking energy: -409.263 Base-Backbone interact. energy: -3.238 local terms energy: -488.153393 where: bonds (distance) C4'-P energy: -97.577 bonds (distance) P-C4' energy: -100.790 flat angles C4'-P-C4' energy: -113.884 flat angles P-C4'-P energy: -67.374 tors. eta vs tors. theta energy: -108.529 Dist. restrs. and SS energy: 20.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2313.533153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.533153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.956496 (E_RNA) where: Base-Base interactions energy: -1602.556 where: short stacking energy: -657.235 Base-Backbone interact. energy: -2.371 local terms energy: -710.029507 where: bonds (distance) C4'-P energy: -119.972 bonds (distance) P-C4' energy: -129.399 flat angles C4'-P-C4' energy: -142.020 flat angles P-C4'-P energy: -110.592 tors. eta vs tors. theta energy: -208.048 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2178.261163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.261163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.479114 (E_RNA) where: Base-Base interactions energy: -1491.768 where: short stacking energy: -620.240 Base-Backbone interact. energy: -3.451 local terms energy: -685.260367 where: bonds (distance) C4'-P energy: -134.595 bonds (distance) P-C4' energy: -114.076 flat angles C4'-P-C4' energy: -140.913 flat angles P-C4'-P energy: -90.540 tors. eta vs tors. theta energy: -205.136 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2081.675471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.675471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.141074 (E_RNA) where: Base-Base interactions energy: -1443.799 where: short stacking energy: -605.032 Base-Backbone interact. energy: -2.127 local terms energy: -643.214559 where: bonds (distance) C4'-P energy: -114.939 bonds (distance) P-C4' energy: -107.764 flat angles C4'-P-C4' energy: -133.946 flat angles P-C4'-P energy: -93.102 tors. eta vs tors. theta energy: -193.464 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2080.468888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.468888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.423820 (E_RNA) where: Base-Base interactions energy: -1439.743 where: short stacking energy: -622.519 Base-Backbone interact. energy: -2.006 local terms energy: -641.674961 where: bonds (distance) C4'-P energy: -96.297 bonds (distance) P-C4' energy: -118.147 flat angles C4'-P-C4' energy: -135.165 flat angles P-C4'-P energy: -88.031 tors. eta vs tors. theta energy: -204.034 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1947.330020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.330020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.029673 (E_RNA) where: Base-Base interactions energy: -1326.685 where: short stacking energy: -553.084 Base-Backbone interact. energy: -1.867 local terms energy: -621.476803 where: bonds (distance) C4'-P energy: -105.557 bonds (distance) P-C4' energy: -121.681 flat angles C4'-P-C4' energy: -137.785 flat angles P-C4'-P energy: -82.261 tors. eta vs tors. theta energy: -174.193 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1840.702158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.702158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.516545 (E_RNA) where: Base-Base interactions energy: -1280.996 where: short stacking energy: -516.714 Base-Backbone interact. energy: -0.695 local terms energy: -564.826333 where: bonds (distance) C4'-P energy: -90.211 bonds (distance) P-C4' energy: -110.979 flat angles C4'-P-C4' energy: -124.355 flat angles P-C4'-P energy: -81.417 tors. eta vs tors. theta energy: -157.864 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1738.778254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.778254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.046706 (E_RNA) where: Base-Base interactions energy: -1170.986 where: short stacking energy: -498.266 Base-Backbone interact. energy: 3.379 local terms energy: -574.439874 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -94.748 flat angles C4'-P-C4' energy: -129.278 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -151.786 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1634.820604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.820604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.921228 (E_RNA) where: Base-Base interactions energy: -1112.557 where: short stacking energy: -458.136 Base-Backbone interact. energy: -2.211 local terms energy: -523.153571 where: bonds (distance) C4'-P energy: -117.685 bonds (distance) P-C4' energy: -100.075 flat angles C4'-P-C4' energy: -111.414 flat angles P-C4'-P energy: -71.332 tors. eta vs tors. theta energy: -122.647 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1539.921417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.921417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.637159 (E_RNA) where: Base-Base interactions energy: -1056.518 where: short stacking energy: -423.893 Base-Backbone interact. energy: 2.795 local terms energy: -489.913771 where: bonds (distance) C4'-P energy: -87.754 bonds (distance) P-C4' energy: -102.520 flat angles C4'-P-C4' energy: -109.655 flat angles P-C4'-P energy: -72.831 tors. eta vs tors. theta energy: -117.153 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1476.225330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.225330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.639297 (E_RNA) where: Base-Base interactions energy: -1016.675 where: short stacking energy: -423.221 Base-Backbone interact. energy: -3.093 local terms energy: -465.871584 where: bonds (distance) C4'-P energy: -98.938 bonds (distance) P-C4' energy: -99.367 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -62.143 tors. eta vs tors. theta energy: -116.795 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2304.062220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.062220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.729586 (E_RNA) where: Base-Base interactions energy: -1612.617 where: short stacking energy: -669.705 Base-Backbone interact. energy: -1.611 local terms energy: -692.501650 where: bonds (distance) C4'-P energy: -119.800 bonds (distance) P-C4' energy: -113.469 flat angles C4'-P-C4' energy: -137.430 flat angles P-C4'-P energy: -105.559 tors. eta vs tors. theta energy: -216.243 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2171.723525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.723525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.610152 (E_RNA) where: Base-Base interactions energy: -1491.104 where: short stacking energy: -608.013 Base-Backbone interact. energy: -3.426 local terms energy: -679.080687 where: bonds (distance) C4'-P energy: -127.977 bonds (distance) P-C4' energy: -129.457 flat angles C4'-P-C4' energy: -132.676 flat angles P-C4'-P energy: -95.365 tors. eta vs tors. theta energy: -193.606 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2122.931321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.931321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.592609 (E_RNA) where: Base-Base interactions energy: -1464.190 where: short stacking energy: -578.267 Base-Backbone interact. energy: -0.967 local terms energy: -660.435686 where: bonds (distance) C4'-P energy: -111.365 bonds (distance) P-C4' energy: -119.941 flat angles C4'-P-C4' energy: -145.447 flat angles P-C4'-P energy: -89.680 tors. eta vs tors. theta energy: -194.003 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2004.148141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.148141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.835596 (E_RNA) where: Base-Base interactions energy: -1390.040 where: short stacking energy: -565.039 Base-Backbone interact. energy: -0.419 local terms energy: -621.376614 where: bonds (distance) C4'-P energy: -108.019 bonds (distance) P-C4' energy: -124.894 flat angles C4'-P-C4' energy: -128.320 flat angles P-C4'-P energy: -84.255 tors. eta vs tors. theta energy: -175.889 Dist. restrs. and SS energy: 7.687 (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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1952.761067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.761067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.448140 (E_RNA) where: Base-Base interactions energy: -1316.888 where: short stacking energy: -565.525 Base-Backbone interact. energy: -3.858 local terms energy: -634.702535 where: bonds (distance) C4'-P energy: -109.763 bonds (distance) P-C4' energy: -114.209 flat angles C4'-P-C4' energy: -142.655 flat angles P-C4'-P energy: -89.572 tors. eta vs tors. theta energy: -178.503 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1881.506345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.506345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.796450 (E_RNA) where: Base-Base interactions energy: -1301.197 where: short stacking energy: -551.463 Base-Backbone interact. energy: -0.611 local terms energy: -582.988361 where: bonds (distance) C4'-P energy: -86.911 bonds (distance) P-C4' energy: -116.988 flat angles C4'-P-C4' energy: -132.755 flat angles P-C4'-P energy: -84.878 tors. eta vs tors. theta energy: -161.456 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1759.934407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.934407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.075366 (E_RNA) where: Base-Base interactions energy: -1183.885 where: short stacking energy: -480.707 Base-Backbone interact. energy: -0.922 local terms energy: -577.268551 where: bonds (distance) C4'-P energy: -100.853 bonds (distance) P-C4' energy: -117.385 flat angles C4'-P-C4' energy: -127.964 flat angles P-C4'-P energy: -80.320 tors. eta vs tors. theta energy: -150.747 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1687.192031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.192031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.908819 (E_RNA) where: Base-Base interactions energy: -1179.159 where: short stacking energy: -491.960 Base-Backbone interact. energy: -6.136 local terms energy: -504.613354 where: bonds (distance) C4'-P energy: -90.370 bonds (distance) P-C4' energy: -101.516 flat angles C4'-P-C4' energy: -119.812 flat angles P-C4'-P energy: -54.023 tors. eta vs tors. theta energy: -138.892 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1558.298340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.298340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.974684 (E_RNA) where: Base-Base interactions energy: -1071.715 where: short stacking energy: -430.444 Base-Backbone interact. energy: -1.067 local terms energy: -487.192588 where: bonds (distance) C4'-P energy: -77.198 bonds (distance) P-C4' energy: -86.539 flat angles C4'-P-C4' energy: -115.291 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -129.711 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1493.762757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.762757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.016233 (E_RNA) where: Base-Base interactions energy: -1020.648 where: short stacking energy: -406.832 Base-Backbone interact. energy: 5.045 local terms energy: -485.413646 where: bonds (distance) C4'-P energy: -104.087 bonds (distance) P-C4' energy: -96.004 flat angles C4'-P-C4' energy: -101.526 flat angles P-C4'-P energy: -64.406 tors. eta vs tors. theta energy: -119.391 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2285.993213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.993213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.005139 (E_RNA) where: Base-Base interactions energy: -1583.714 where: short stacking energy: -664.732 Base-Backbone interact. energy: -1.783 local terms energy: -702.508250 where: bonds (distance) C4'-P energy: -116.038 bonds (distance) P-C4' energy: -125.140 flat angles C4'-P-C4' energy: -151.442 flat angles P-C4'-P energy: -106.201 tors. eta vs tors. theta energy: -203.688 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2155.048437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.048437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.504935 (E_RNA) where: Base-Base interactions energy: -1497.058 where: short stacking energy: -621.915 Base-Backbone interact. energy: -3.035 local terms energy: -657.412649 where: bonds (distance) C4'-P energy: -108.241 bonds (distance) P-C4' energy: -110.000 flat angles C4'-P-C4' energy: -141.885 flat angles P-C4'-P energy: -90.867 tors. eta vs tors. theta energy: -206.420 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2100.981889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.981889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.539340 (E_RNA) where: Base-Base interactions energy: -1461.170 where: short stacking energy: -603.893 Base-Backbone interact. energy: -1.671 local terms energy: -641.698428 where: bonds (distance) C4'-P energy: -118.670 bonds (distance) P-C4' energy: -119.638 flat angles C4'-P-C4' energy: -141.242 flat angles P-C4'-P energy: -77.611 tors. eta vs tors. theta energy: -184.537 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1993.518008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.518008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.593888 (E_RNA) where: Base-Base interactions energy: -1381.066 where: short stacking energy: -570.715 Base-Backbone interact. energy: 0.657 local terms energy: -622.184708 where: bonds (distance) C4'-P energy: -122.200 bonds (distance) P-C4' energy: -107.516 flat angles C4'-P-C4' energy: -132.800 flat angles P-C4'-P energy: -83.254 tors. eta vs tors. theta energy: -176.415 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1900.827064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.827064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.472182 (E_RNA) where: Base-Base interactions energy: -1292.205 where: short stacking energy: -543.336 Base-Backbone interact. energy: 4.243 local terms energy: -615.510174 where: bonds (distance) C4'-P energy: -115.884 bonds (distance) P-C4' energy: -110.125 flat angles C4'-P-C4' energy: -124.288 flat angles P-C4'-P energy: -95.331 tors. eta vs tors. theta energy: -169.881 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1835.828489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.828489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.127887 (E_RNA) where: Base-Base interactions energy: -1244.446 where: short stacking energy: -529.227 Base-Backbone interact. energy: -3.553 local terms energy: -591.128452 where: bonds (distance) C4'-P energy: -106.178 bonds (distance) P-C4' energy: -127.349 flat angles C4'-P-C4' energy: -119.321 flat angles P-C4'-P energy: -75.143 tors. eta vs tors. theta energy: -163.137 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1825.281199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.281199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.048283 (E_RNA) where: Base-Base interactions energy: -1263.596 where: short stacking energy: -500.157 Base-Backbone interact. energy: -3.383 local terms energy: -563.069834 where: bonds (distance) C4'-P energy: -95.790 bonds (distance) P-C4' energy: -108.200 flat angles C4'-P-C4' energy: -119.666 flat angles P-C4'-P energy: -80.288 tors. eta vs tors. theta energy: -159.125 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1613.345794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.345794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.029153 (E_RNA) where: Base-Base interactions energy: -1110.955 where: short stacking energy: -469.289 Base-Backbone interact. energy: 4.382 local terms energy: -509.456814 where: bonds (distance) C4'-P energy: -92.206 bonds (distance) P-C4' energy: -91.565 flat angles C4'-P-C4' energy: -113.187 flat angles P-C4'-P energy: -79.353 tors. eta vs tors. theta energy: -133.146 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1581.092481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.092481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.281093 (E_RNA) where: Base-Base interactions energy: -1082.851 where: short stacking energy: -449.602 Base-Backbone interact. energy: -3.181 local terms energy: -499.248571 where: bonds (distance) C4'-P energy: -103.792 bonds (distance) P-C4' energy: -77.330 flat angles C4'-P-C4' energy: -106.562 flat angles P-C4'-P energy: -74.504 tors. eta vs tors. theta energy: -137.060 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1490.874622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.874622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.033099 (E_RNA) where: Base-Base interactions energy: -1024.938 where: short stacking energy: -417.442 Base-Backbone interact. energy: -1.765 local terms energy: -474.329898 where: bonds (distance) C4'-P energy: -103.672 bonds (distance) P-C4' energy: -90.127 flat angles C4'-P-C4' energy: -107.670 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -124.592 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2291.115668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.115668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.932544 (E_RNA) where: Base-Base interactions energy: -1601.655 where: short stacking energy: -649.971 Base-Backbone interact. energy: -4.620 local terms energy: -687.657550 where: bonds (distance) C4'-P energy: -115.442 bonds (distance) P-C4' energy: -130.378 flat angles C4'-P-C4' energy: -137.322 flat angles P-C4'-P energy: -107.383 tors. eta vs tors. theta energy: -197.133 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2165.562755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.398826 (E_RNA) where: Base-Base interactions energy: -1511.306 where: short stacking energy: -637.719 Base-Backbone interact. energy: -2.031 local terms energy: -658.061936 where: bonds (distance) C4'-P energy: -117.602 bonds (distance) P-C4' energy: -111.284 flat angles C4'-P-C4' energy: -133.998 flat angles P-C4'-P energy: -93.040 tors. eta vs tors. theta energy: -202.138 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2168.476665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.476665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.588461 (E_RNA) where: Base-Base interactions energy: -1501.096 where: short stacking energy: -628.835 Base-Backbone interact. energy: -3.882 local terms energy: -665.610821 where: bonds (distance) C4'-P energy: -115.706 bonds (distance) P-C4' energy: -120.516 flat angles C4'-P-C4' energy: -138.085 flat angles P-C4'-P energy: -90.357 tors. eta vs tors. theta energy: -200.946 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2054.014973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.014973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.865763 (E_RNA) where: Base-Base interactions energy: -1431.701 where: short stacking energy: -587.136 Base-Backbone interact. energy: -1.895 local terms energy: -629.269360 where: bonds (distance) C4'-P energy: -124.182 bonds (distance) P-C4' energy: -103.102 flat angles C4'-P-C4' energy: -129.390 flat angles P-C4'-P energy: -89.346 tors. eta vs tors. theta energy: -183.250 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1845.852263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.852263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.797818 (E_RNA) where: Base-Base interactions energy: -1251.790 where: short stacking energy: -529.250 Base-Backbone interact. energy: -4.935 local terms energy: -591.072701 where: bonds (distance) C4'-P energy: -103.902 bonds (distance) P-C4' energy: -100.471 flat angles C4'-P-C4' energy: -135.140 flat angles P-C4'-P energy: -89.058 tors. eta vs tors. theta energy: -162.503 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1859.055128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.055128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.559701 (E_RNA) where: Base-Base interactions energy: -1287.901 where: short stacking energy: -516.460 Base-Backbone interact. energy: -2.822 local terms energy: -569.836295 where: bonds (distance) C4'-P energy: -107.441 bonds (distance) P-C4' energy: -97.882 flat angles C4'-P-C4' energy: -126.292 flat angles P-C4'-P energy: -76.438 tors. eta vs tors. theta energy: -161.783 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1787.617402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.617402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.899079 (E_RNA) where: Base-Base interactions energy: -1254.367 where: short stacking energy: -509.706 Base-Backbone interact. energy: 4.345 local terms energy: -543.876672 where: bonds (distance) C4'-P energy: -100.550 bonds (distance) P-C4' energy: -99.110 flat angles C4'-P-C4' energy: -118.815 flat angles P-C4'-P energy: -72.346 tors. eta vs tors. theta energy: -153.057 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1654.162195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.162195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.217624 (E_RNA) where: Base-Base interactions energy: -1121.748 where: short stacking energy: -475.424 Base-Backbone interact. energy: 0.838 local terms energy: -537.308367 where: bonds (distance) C4'-P energy: -103.554 bonds (distance) P-C4' energy: -110.215 flat angles C4'-P-C4' energy: -116.427 flat angles P-C4'-P energy: -70.214 tors. eta vs tors. theta energy: -136.898 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1600.888591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.888591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.110575 (E_RNA) where: Base-Base interactions energy: -1091.169 where: short stacking energy: -439.884 Base-Backbone interact. energy: -1.573 local terms energy: -511.368081 where: bonds (distance) C4'-P energy: -93.675 bonds (distance) P-C4' energy: -97.937 flat angles C4'-P-C4' energy: -110.883 flat angles P-C4'-P energy: -84.119 tors. eta vs tors. theta energy: -124.754 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1473.430441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.430441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.161301 (E_RNA) where: Base-Base interactions energy: -1007.262 where: short stacking energy: -413.777 Base-Backbone interact. energy: 2.692 local terms energy: -473.591952 where: bonds (distance) C4'-P energy: -99.922 bonds (distance) P-C4' energy: -96.031 flat angles C4'-P-C4' energy: -101.898 flat angles P-C4'-P energy: -57.218 tors. eta vs tors. theta energy: -118.523 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: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2289.001754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.001754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.851398 (E_RNA) where: Base-Base interactions energy: -1601.815 where: short stacking energy: -655.915 Base-Backbone interact. energy: -1.866 local terms energy: -687.170943 where: bonds (distance) C4'-P energy: -112.665 bonds (distance) P-C4' energy: -134.813 flat angles C4'-P-C4' energy: -141.460 flat angles P-C4'-P energy: -93.535 tors. eta vs tors. theta energy: -204.697 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2217.608060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.608060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.312678 (E_RNA) where: Base-Base interactions energy: -1547.855 where: short stacking energy: -627.988 Base-Backbone interact. energy: -5.820 local terms energy: -665.638585 where: bonds (distance) C4'-P energy: -118.471 bonds (distance) P-C4' energy: -123.820 flat angles C4'-P-C4' energy: -141.545 flat angles P-C4'-P energy: -85.758 tors. eta vs tors. theta energy: -196.045 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2133.473045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.473045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.642916 (E_RNA) where: Base-Base interactions energy: -1488.094 where: short stacking energy: -609.566 Base-Backbone interact. energy: -3.151 local terms energy: -647.397159 where: bonds (distance) C4'-P energy: -98.408 bonds (distance) P-C4' energy: -123.218 flat angles C4'-P-C4' energy: -143.050 flat angles P-C4'-P energy: -95.288 tors. eta vs tors. theta energy: -187.434 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2034.348938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.348938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.124755 (E_RNA) where: Base-Base interactions energy: -1396.026 where: short stacking energy: -575.532 Base-Backbone interact. energy: -1.520 local terms energy: -645.578246 where: bonds (distance) C4'-P energy: -115.132 bonds (distance) P-C4' energy: -124.405 flat angles C4'-P-C4' energy: -131.616 flat angles P-C4'-P energy: -83.000 tors. eta vs tors. theta energy: -191.427 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1841.590891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.590891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.370905 (E_RNA) where: Base-Base interactions energy: -1249.805 where: short stacking energy: -514.210 Base-Backbone interact. energy: -4.324 local terms energy: -589.242454 where: bonds (distance) C4'-P energy: -107.608 bonds (distance) P-C4' energy: -115.714 flat angles C4'-P-C4' energy: -121.961 flat angles P-C4'-P energy: -87.104 tors. eta vs tors. theta energy: -156.855 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1790.062024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.062024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.506138 (E_RNA) where: Base-Base interactions energy: -1218.899 where: short stacking energy: -518.106 Base-Backbone interact. energy: 0.930 local terms energy: -574.537596 where: bonds (distance) C4'-P energy: -97.496 bonds (distance) P-C4' energy: -106.658 flat angles C4'-P-C4' energy: -121.734 flat angles P-C4'-P energy: -87.426 tors. eta vs tors. theta energy: -161.224 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1822.407488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.407488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.262218 (E_RNA) where: Base-Base interactions energy: -1251.273 where: short stacking energy: -520.444 Base-Backbone interact. energy: -0.737 local terms energy: -575.251592 where: bonds (distance) C4'-P energy: -99.255 bonds (distance) P-C4' energy: -109.205 flat angles C4'-P-C4' energy: -121.042 flat angles P-C4'-P energy: -81.814 tors. eta vs tors. theta energy: -163.936 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1657.943463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.943463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.846899 (E_RNA) where: Base-Base interactions energy: -1140.482 where: short stacking energy: -482.433 Base-Backbone interact. energy: -1.414 local terms energy: -517.951551 where: bonds (distance) C4'-P energy: -90.442 bonds (distance) P-C4' energy: -108.499 flat angles C4'-P-C4' energy: -114.628 flat angles P-C4'-P energy: -66.449 tors. eta vs tors. theta energy: -137.933 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1542.892406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.892406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.188079 (E_RNA) where: Base-Base interactions energy: -1089.002 where: short stacking energy: -437.335 Base-Backbone interact. energy: 3.589 local terms energy: -466.775652 where: bonds (distance) C4'-P energy: -94.661 bonds (distance) P-C4' energy: -89.623 flat angles C4'-P-C4' energy: -110.090 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -123.178 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1479.684046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.684046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.854404 (E_RNA) where: Base-Base interactions energy: -1001.620 where: short stacking energy: -408.565 Base-Backbone interact. energy: -3.147 local terms energy: -478.087276 where: bonds (distance) C4'-P energy: -101.539 bonds (distance) P-C4' energy: -99.570 flat angles C4'-P-C4' energy: -90.259 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -132.543 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2274.297143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.297143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.787698 (E_RNA) where: Base-Base interactions energy: -1595.304 where: short stacking energy: -648.861 Base-Backbone interact. energy: -1.177 local terms energy: -679.306314 where: bonds (distance) C4'-P energy: -115.685 bonds (distance) P-C4' energy: -122.478 flat angles C4'-P-C4' energy: -127.888 flat angles P-C4'-P energy: -107.227 tors. eta vs tors. theta energy: -206.028 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2195.106843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.106843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.374357 (E_RNA) where: Base-Base interactions energy: -1507.716 where: short stacking energy: -612.885 Base-Backbone interact. energy: -0.423 local terms energy: -689.234714 where: bonds (distance) C4'-P energy: -129.318 bonds (distance) P-C4' energy: -115.818 flat angles C4'-P-C4' energy: -142.674 flat angles P-C4'-P energy: -99.690 tors. eta vs tors. theta energy: -201.735 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2114.541701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.541701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.971565 (E_RNA) where: Base-Base interactions energy: -1479.308 where: short stacking energy: -595.369 Base-Backbone interact. energy: -4.124 local terms energy: -634.538995 where: bonds (distance) C4'-P energy: -119.451 bonds (distance) P-C4' energy: -96.623 flat angles C4'-P-C4' energy: -144.528 flat angles P-C4'-P energy: -82.573 tors. eta vs tors. theta energy: -191.365 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2005.118560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.118560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.180148 (E_RNA) where: Base-Base interactions energy: -1386.431 where: short stacking energy: -561.868 Base-Backbone interact. energy: -1.663 local terms energy: -625.085998 where: bonds (distance) C4'-P energy: -110.787 bonds (distance) P-C4' energy: -100.708 flat angles C4'-P-C4' energy: -136.587 flat angles P-C4'-P energy: -102.078 tors. eta vs tors. theta energy: -174.925 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1885.152290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.152290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.589369 (E_RNA) where: Base-Base interactions energy: -1297.678 where: short stacking energy: -541.074 Base-Backbone interact. energy: -2.265 local terms energy: -588.645519 where: bonds (distance) C4'-P energy: -115.565 bonds (distance) P-C4' energy: -91.624 flat angles C4'-P-C4' energy: -132.393 flat angles P-C4'-P energy: -84.340 tors. eta vs tors. theta energy: -164.723 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1825.602035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.602035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.543582 (E_RNA) where: Base-Base interactions energy: -1247.182 where: short stacking energy: -520.374 Base-Backbone interact. energy: -0.898 local terms energy: -580.462820 where: bonds (distance) C4'-P energy: -100.579 bonds (distance) P-C4' energy: -112.690 flat angles C4'-P-C4' energy: -115.638 flat angles P-C4'-P energy: -78.205 tors. eta vs tors. theta energy: -173.350 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1873.820047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.820047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.446628 (E_RNA) where: Base-Base interactions energy: -1288.163 where: short stacking energy: -537.959 Base-Backbone interact. energy: -1.930 local terms energy: -587.353496 where: bonds (distance) C4'-P energy: -106.004 bonds (distance) P-C4' energy: -111.263 flat angles C4'-P-C4' energy: -124.418 flat angles P-C4'-P energy: -83.042 tors. eta vs tors. theta energy: -162.627 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1641.074345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.074345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.871449 (E_RNA) where: Base-Base interactions energy: -1102.373 where: short stacking energy: -461.624 Base-Backbone interact. energy: -1.403 local terms energy: -542.095477 where: bonds (distance) C4'-P energy: -93.221 bonds (distance) P-C4' energy: -119.613 flat angles C4'-P-C4' energy: -111.641 flat angles P-C4'-P energy: -76.837 tors. eta vs tors. theta energy: -140.784 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1579.438537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.438537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.055507 (E_RNA) where: Base-Base interactions energy: -1096.053 where: short stacking energy: -445.596 Base-Backbone interact. energy: 1.695 local terms energy: -488.697039 where: bonds (distance) C4'-P energy: -84.197 bonds (distance) P-C4' energy: -93.599 flat angles C4'-P-C4' energy: -113.840 flat angles P-C4'-P energy: -66.762 tors. eta vs tors. theta energy: -130.298 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1555.098492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.098492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.942330 (E_RNA) where: Base-Base interactions energy: -1060.956 where: short stacking energy: -431.799 Base-Backbone interact. energy: -1.953 local terms energy: -496.033475 where: bonds (distance) C4'-P energy: -95.121 bonds (distance) P-C4' energy: -93.838 flat angles C4'-P-C4' energy: -110.231 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -133.540 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2305.231913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.231913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.631126 (E_RNA) where: Base-Base interactions energy: -1614.752 where: short stacking energy: -657.836 Base-Backbone interact. energy: -0.120 local terms energy: -691.759396 where: bonds (distance) C4'-P energy: -119.045 bonds (distance) P-C4' energy: -117.176 flat angles C4'-P-C4' energy: -140.982 flat angles P-C4'-P energy: -104.368 tors. eta vs tors. theta energy: -210.188 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2184.036951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.036951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.634257 (E_RNA) where: Base-Base interactions energy: -1504.508 where: short stacking energy: -601.132 Base-Backbone interact. energy: 6.439 local terms energy: -688.566016 where: bonds (distance) C4'-P energy: -123.706 bonds (distance) P-C4' energy: -130.543 flat angles C4'-P-C4' energy: -149.911 flat angles P-C4'-P energy: -81.280 tors. eta vs tors. theta energy: -203.125 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2132.075973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.075973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.322430 (E_RNA) where: Base-Base interactions energy: -1483.781 where: short stacking energy: -615.106 Base-Backbone interact. energy: -1.905 local terms energy: -648.635708 where: bonds (distance) C4'-P energy: -98.136 bonds (distance) P-C4' energy: -108.290 flat angles C4'-P-C4' energy: -137.594 flat angles P-C4'-P energy: -98.280 tors. eta vs tors. theta energy: -206.336 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2001.413118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.413118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.392378 (E_RNA) where: Base-Base interactions energy: -1398.029 where: short stacking energy: -588.373 Base-Backbone interact. energy: -0.824 local terms energy: -611.539314 where: bonds (distance) C4'-P energy: -106.066 bonds (distance) P-C4' energy: -99.955 flat angles C4'-P-C4' energy: -118.314 flat angles P-C4'-P energy: -95.293 tors. eta vs tors. theta energy: -191.911 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1918.596429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.596429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.646749 (E_RNA) where: Base-Base interactions energy: -1324.589 where: short stacking energy: -574.082 Base-Backbone interact. energy: -0.767 local terms energy: -596.290842 where: bonds (distance) C4'-P energy: -109.382 bonds (distance) P-C4' energy: -97.188 flat angles C4'-P-C4' energy: -126.745 flat angles P-C4'-P energy: -78.687 tors. eta vs tors. theta energy: -184.290 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1893.355410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.355410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.095147 (E_RNA) where: Base-Base interactions energy: -1290.933 where: short stacking energy: -543.236 Base-Backbone interact. energy: -1.795 local terms energy: -607.367675 where: bonds (distance) C4'-P energy: -119.547 bonds (distance) P-C4' energy: -111.482 flat angles C4'-P-C4' energy: -125.671 flat angles P-C4'-P energy: -81.180 tors. eta vs tors. theta energy: -169.487 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1802.487961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.487961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.734331 (E_RNA) where: Base-Base interactions energy: -1212.148 where: short stacking energy: -518.072 Base-Backbone interact. energy: 7.706 local terms energy: -601.292269 where: bonds (distance) C4'-P energy: -97.098 bonds (distance) P-C4' energy: -124.132 flat angles C4'-P-C4' energy: -127.555 flat angles P-C4'-P energy: -95.075 tors. eta vs tors. theta energy: -157.432 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1679.091348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.091348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.860327 (E_RNA) where: Base-Base interactions energy: -1135.113 where: short stacking energy: -457.225 Base-Backbone interact. energy: -1.880 local terms energy: -543.866442 where: bonds (distance) C4'-P energy: -106.133 bonds (distance) P-C4' energy: -89.697 flat angles C4'-P-C4' energy: -121.194 flat angles P-C4'-P energy: -90.959 tors. eta vs tors. theta energy: -135.882 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1591.247427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.247427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.936445 (E_RNA) where: Base-Base interactions energy: -1078.103 where: short stacking energy: -447.206 Base-Backbone interact. energy: -2.643 local terms energy: -512.190242 where: bonds (distance) C4'-P energy: -104.929 bonds (distance) P-C4' energy: -90.088 flat angles C4'-P-C4' energy: -127.751 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -119.648 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1521.692848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.692848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.298433 (E_RNA) where: Base-Base interactions energy: -1051.121 where: short stacking energy: -416.668 Base-Backbone interact. energy: -0.454 local terms energy: -473.723576 where: bonds (distance) C4'-P energy: -94.717 bonds (distance) P-C4' energy: -88.614 flat angles C4'-P-C4' energy: -107.597 flat angles P-C4'-P energy: -59.806 tors. eta vs tors. theta energy: -122.990 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2290.418522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.418522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.230696 (E_RNA) where: Base-Base interactions energy: -1601.198 where: short stacking energy: -659.462 Base-Backbone interact. energy: -0.439 local terms energy: -692.593445 where: bonds (distance) C4'-P energy: -115.825 bonds (distance) P-C4' energy: -132.875 flat angles C4'-P-C4' energy: -151.895 flat angles P-C4'-P energy: -86.855 tors. eta vs tors. theta energy: -205.143 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2188.090146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.090146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.648932 (E_RNA) where: Base-Base interactions energy: -1492.562 where: short stacking energy: -611.495 Base-Backbone interact. energy: -3.939 local terms energy: -696.148402 where: bonds (distance) C4'-P energy: -122.782 bonds (distance) P-C4' energy: -130.365 flat angles C4'-P-C4' energy: -136.728 flat angles P-C4'-P energy: -102.209 tors. eta vs tors. theta energy: -204.065 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2151.397675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.397675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.842148 (E_RNA) where: Base-Base interactions energy: -1486.918 where: short stacking energy: -639.680 Base-Backbone interact. energy: -4.150 local terms energy: -663.774595 where: bonds (distance) C4'-P energy: -116.324 bonds (distance) P-C4' energy: -112.244 flat angles C4'-P-C4' energy: -140.254 flat angles P-C4'-P energy: -86.021 tors. eta vs tors. theta energy: -208.931 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2049.336084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.336084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.236118 (E_RNA) where: Base-Base interactions energy: -1411.054 where: short stacking energy: -599.181 Base-Backbone interact. energy: -3.014 local terms energy: -643.168139 where: bonds (distance) C4'-P energy: -124.412 bonds (distance) P-C4' energy: -101.397 flat angles C4'-P-C4' energy: -137.216 flat angles P-C4'-P energy: -91.933 tors. eta vs tors. theta energy: -188.210 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1895.704796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.704796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.185633 (E_RNA) where: Base-Base interactions energy: -1275.417 where: short stacking energy: -540.245 Base-Backbone interact. energy: -0.009 local terms energy: -623.760470 where: bonds (distance) C4'-P energy: -106.092 bonds (distance) P-C4' energy: -117.448 flat angles C4'-P-C4' energy: -137.974 flat angles P-C4'-P energy: -96.612 tors. eta vs tors. theta energy: -165.634 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1900.123269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.123269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.747165 (E_RNA) where: Base-Base interactions energy: -1313.892 where: short stacking energy: -536.119 Base-Backbone interact. energy: -4.240 local terms energy: -585.615459 where: bonds (distance) C4'-P energy: -96.641 bonds (distance) P-C4' energy: -95.860 flat angles C4'-P-C4' energy: -150.868 flat angles P-C4'-P energy: -80.000 tors. eta vs tors. theta energy: -162.247 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1785.987716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.987716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.994450 (E_RNA) where: Base-Base interactions energy: -1213.479 where: short stacking energy: -491.963 Base-Backbone interact. energy: -1.589 local terms energy: -573.926052 where: bonds (distance) C4'-P energy: -106.821 bonds (distance) P-C4' energy: -109.099 flat angles C4'-P-C4' energy: -119.551 flat angles P-C4'-P energy: -85.154 tors. eta vs tors. theta energy: -153.301 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1684.525608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.525608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.940208 (E_RNA) where: Base-Base interactions energy: -1180.147 where: short stacking energy: -503.654 Base-Backbone interact. energy: 0.922 local terms energy: -508.715270 where: bonds (distance) C4'-P energy: -93.515 bonds (distance) P-C4' energy: -79.616 flat angles C4'-P-C4' energy: -120.416 flat angles P-C4'-P energy: -65.875 tors. eta vs tors. theta energy: -149.293 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1630.211631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.211631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.956822 (E_RNA) where: Base-Base interactions energy: -1119.891 where: short stacking energy: -470.650 Base-Backbone interact. energy: 1.864 local terms energy: -514.929290 where: bonds (distance) C4'-P energy: -96.589 bonds (distance) P-C4' energy: -86.460 flat angles C4'-P-C4' energy: -122.143 flat angles P-C4'-P energy: -65.032 tors. eta vs tors. theta energy: -144.706 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1510.051857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.051857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.787454 (E_RNA) where: Base-Base interactions energy: -1013.372 where: short stacking energy: -431.157 Base-Backbone interact. energy: 1.328 local terms energy: -503.743884 where: bonds (distance) C4'-P energy: -82.604 bonds (distance) P-C4' energy: -117.201 flat angles C4'-P-C4' energy: -116.030 flat angles P-C4'-P energy: -69.473 tors. eta vs tors. theta energy: -118.436 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2269.146973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.146973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.959713 (E_RNA) where: Base-Base interactions energy: -1588.263 where: short stacking energy: -672.614 Base-Backbone interact. energy: 1.533 local terms energy: -685.229818 where: bonds (distance) C4'-P energy: -119.129 bonds (distance) P-C4' energy: -123.074 flat angles C4'-P-C4' energy: -142.985 flat angles P-C4'-P energy: -95.264 tors. eta vs tors. theta energy: -204.778 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2182.827490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.827490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.215461 (E_RNA) where: Base-Base interactions energy: -1514.169 where: short stacking energy: -612.307 Base-Backbone interact. energy: 6.873 local terms energy: -678.919445 where: bonds (distance) C4'-P energy: -132.750 bonds (distance) P-C4' energy: -121.636 flat angles C4'-P-C4' energy: -133.176 flat angles P-C4'-P energy: -90.581 tors. eta vs tors. theta energy: -200.777 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2121.050476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.050476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.514568 (E_RNA) where: Base-Base interactions energy: -1454.076 where: short stacking energy: -607.557 Base-Backbone interact. energy: 1.055 local terms energy: -670.493781 where: bonds (distance) C4'-P energy: -113.693 bonds (distance) P-C4' energy: -116.776 flat angles C4'-P-C4' energy: -142.455 flat angles P-C4'-P energy: -90.455 tors. eta vs tors. theta energy: -207.114 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2027.320345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.320345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.337163 (E_RNA) where: Base-Base interactions energy: -1421.053 where: short stacking energy: -581.298 Base-Backbone interact. energy: -2.352 local terms energy: -612.932173 where: bonds (distance) C4'-P energy: -98.250 bonds (distance) P-C4' energy: -123.289 flat angles C4'-P-C4' energy: -132.555 flat angles P-C4'-P energy: -74.239 tors. eta vs tors. theta energy: -184.600 Dist. restrs. and SS energy: 9.017 (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: 209 Temperature: 1.100000 Total energy: -1883.669835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.669835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.691958 (E_RNA) where: Base-Base interactions energy: -1293.273 where: short stacking energy: -539.194 Base-Backbone interact. energy: -0.875 local terms energy: -592.543093 where: bonds (distance) C4'-P energy: -120.165 bonds (distance) P-C4' energy: -107.440 flat angles C4'-P-C4' energy: -122.930 flat angles P-C4'-P energy: -77.498 tors. eta vs tors. theta energy: -164.509 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1902.503869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.503869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.241281 (E_RNA) where: Base-Base interactions energy: -1308.798 where: short stacking energy: -545.501 Base-Backbone interact. energy: -1.882 local terms energy: -595.562030 where: bonds (distance) C4'-P energy: -99.002 bonds (distance) P-C4' energy: -118.764 flat angles C4'-P-C4' energy: -116.054 flat angles P-C4'-P energy: -91.871 tors. eta vs tors. theta energy: -169.872 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1780.670448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.670448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.557337 (E_RNA) where: Base-Base interactions energy: -1222.136 where: short stacking energy: -513.770 Base-Backbone interact. energy: -0.734 local terms energy: -561.687627 where: bonds (distance) C4'-P energy: -98.107 bonds (distance) P-C4' energy: -97.453 flat angles C4'-P-C4' energy: -114.679 flat angles P-C4'-P energy: -87.274 tors. eta vs tors. theta energy: -164.174 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1636.264165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.264165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.258748 (E_RNA) where: Base-Base interactions energy: -1136.326 where: short stacking energy: -478.791 Base-Backbone interact. energy: -1.405 local terms energy: -505.527052 where: bonds (distance) C4'-P energy: -108.409 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -104.333 flat angles P-C4'-P energy: -48.082 tors. eta vs tors. theta energy: -141.627 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1614.941372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.941372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.935286 (E_RNA) where: Base-Base interactions energy: -1114.519 where: short stacking energy: -458.417 Base-Backbone interact. energy: 1.213 local terms energy: -507.629643 where: bonds (distance) C4'-P energy: -97.794 bonds (distance) P-C4' energy: -84.342 flat angles C4'-P-C4' energy: -119.483 flat angles P-C4'-P energy: -61.830 tors. eta vs tors. theta energy: -144.181 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1528.864724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.864724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.288601 (E_RNA) where: Base-Base interactions energy: -1054.550 where: short stacking energy: -440.347 Base-Backbone interact. energy: -1.554 local terms energy: -475.184720 where: bonds (distance) C4'-P energy: -90.073 bonds (distance) P-C4' energy: -95.258 flat angles C4'-P-C4' energy: -98.776 flat angles P-C4'-P energy: -64.488 tors. eta vs tors. theta energy: -126.589 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2248.336193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.336193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.319463 (E_RNA) where: Base-Base interactions energy: -1576.401 where: short stacking energy: -654.832 Base-Backbone interact. energy: -1.461 local terms energy: -673.456960 where: bonds (distance) C4'-P energy: -107.825 bonds (distance) P-C4' energy: -123.798 flat angles C4'-P-C4' energy: -136.680 flat angles P-C4'-P energy: -106.459 tors. eta vs tors. theta energy: -198.694 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2203.009597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.009597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.996256 (E_RNA) where: Base-Base interactions energy: -1504.381 where: short stacking energy: -606.685 Base-Backbone interact. energy: -2.473 local terms energy: -699.142692 where: bonds (distance) C4'-P energy: -133.024 bonds (distance) P-C4' energy: -118.499 flat angles C4'-P-C4' energy: -147.465 flat angles P-C4'-P energy: -97.795 tors. eta vs tors. theta energy: -202.360 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2132.716493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.716493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.420412 (E_RNA) where: Base-Base interactions energy: -1475.388 where: short stacking energy: -622.957 Base-Backbone interact. energy: -4.167 local terms energy: -655.865852 where: bonds (distance) C4'-P energy: -105.543 bonds (distance) P-C4' energy: -123.190 flat angles C4'-P-C4' energy: -137.443 flat angles P-C4'-P energy: -93.837 tors. eta vs tors. theta energy: -195.852 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2044.913338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.913338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.053546 (E_RNA) where: Base-Base interactions energy: -1400.690 where: short stacking energy: -578.428 Base-Backbone interact. energy: -3.687 local terms energy: -648.676704 where: bonds (distance) C4'-P energy: -120.927 bonds (distance) P-C4' energy: -112.617 flat angles C4'-P-C4' energy: -134.870 flat angles P-C4'-P energy: -91.745 tors. eta vs tors. theta energy: -188.518 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1853.317404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.317404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.335385 (E_RNA) where: Base-Base interactions energy: -1269.284 where: short stacking energy: -538.362 Base-Backbone interact. energy: 2.211 local terms energy: -590.262508 where: bonds (distance) C4'-P energy: -93.007 bonds (distance) P-C4' energy: -115.156 flat angles C4'-P-C4' energy: -135.276 flat angles P-C4'-P energy: -87.770 tors. eta vs tors. theta energy: -159.054 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1913.239407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.239407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.344033 (E_RNA) where: Base-Base interactions energy: -1303.898 where: short stacking energy: -527.037 Base-Backbone interact. energy: -1.858 local terms energy: -610.588338 where: bonds (distance) C4'-P energy: -113.268 bonds (distance) P-C4' energy: -113.245 flat angles C4'-P-C4' energy: -135.794 flat angles P-C4'-P energy: -87.254 tors. eta vs tors. theta energy: -161.027 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1785.084803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.084803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.236080 (E_RNA) where: Base-Base interactions energy: -1212.591 where: short stacking energy: -509.159 Base-Backbone interact. energy: -2.486 local terms energy: -572.158725 where: bonds (distance) C4'-P energy: -121.403 bonds (distance) P-C4' energy: -108.698 flat angles C4'-P-C4' energy: -111.582 flat angles P-C4'-P energy: -75.339 tors. eta vs tors. theta energy: -155.137 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1640.768707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.768707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.112287 (E_RNA) where: Base-Base interactions energy: -1123.985 where: short stacking energy: -464.045 Base-Backbone interact. energy: 2.728 local terms energy: -523.855413 where: bonds (distance) C4'-P energy: -78.421 bonds (distance) P-C4' energy: -92.600 flat angles C4'-P-C4' energy: -121.610 flat angles P-C4'-P energy: -83.071 tors. eta vs tors. theta energy: -148.155 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1587.577301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.577301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.899417 (E_RNA) where: Base-Base interactions energy: -1113.837 where: short stacking energy: -448.088 Base-Backbone interact. energy: -2.346 local terms energy: -475.716699 where: bonds (distance) C4'-P energy: -65.867 bonds (distance) P-C4' energy: -90.462 flat angles C4'-P-C4' energy: -106.118 flat angles P-C4'-P energy: -80.048 tors. eta vs tors. theta energy: -133.222 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1522.901391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.901391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.697220 (E_RNA) where: Base-Base interactions energy: -1082.383 where: short stacking energy: -445.224 Base-Backbone interact. energy: -1.901 local terms energy: -447.413583 where: bonds (distance) C4'-P energy: -83.535 bonds (distance) P-C4' energy: -88.337 flat angles C4'-P-C4' energy: -95.422 flat angles P-C4'-P energy: -60.093 tors. eta vs tors. theta energy: -120.027 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2271.325000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.325000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.294514 (E_RNA) where: Base-Base interactions energy: -1577.221 where: short stacking energy: -655.716 Base-Backbone interact. energy: -4.293 local terms energy: -691.780334 where: bonds (distance) C4'-P energy: -133.962 bonds (distance) P-C4' energy: -110.971 flat angles C4'-P-C4' energy: -140.258 flat angles P-C4'-P energy: -93.169 tors. eta vs tors. theta energy: -213.421 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2190.740153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.740153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.890249 (E_RNA) where: Base-Base interactions energy: -1529.157 where: short stacking energy: -616.425 Base-Backbone interact. energy: -0.309 local terms energy: -664.423842 where: bonds (distance) C4'-P energy: -121.973 bonds (distance) P-C4' energy: -110.745 flat angles C4'-P-C4' energy: -138.650 flat angles P-C4'-P energy: -95.529 tors. eta vs tors. theta energy: -197.527 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2112.704187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.704187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.965588 (E_RNA) where: Base-Base interactions energy: -1460.490 where: short stacking energy: -635.340 Base-Backbone interact. energy: -0.090 local terms energy: -656.385527 where: bonds (distance) C4'-P energy: -118.713 bonds (distance) P-C4' energy: -118.104 flat angles C4'-P-C4' energy: -135.507 flat angles P-C4'-P energy: -84.185 tors. eta vs tors. theta energy: -199.876 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2034.751399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.751399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.434941 (E_RNA) where: Base-Base interactions energy: -1420.911 where: short stacking energy: -597.993 Base-Backbone interact. energy: -1.658 local terms energy: -620.865433 where: bonds (distance) C4'-P energy: -116.882 bonds (distance) P-C4' energy: -100.703 flat angles C4'-P-C4' energy: -130.527 flat angles P-C4'-P energy: -80.312 tors. eta vs tors. theta energy: -192.442 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1862.496407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.496407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.462659 (E_RNA) where: Base-Base interactions energy: -1268.271 where: short stacking energy: -528.002 Base-Backbone interact. energy: -2.381 local terms energy: -594.809834 where: bonds (distance) C4'-P energy: -123.115 bonds (distance) P-C4' energy: -123.687 flat angles C4'-P-C4' energy: -119.704 flat angles P-C4'-P energy: -77.584 tors. eta vs tors. theta energy: -150.721 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1837.835891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.835891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.066563 (E_RNA) where: Base-Base interactions energy: -1281.835 where: short stacking energy: -531.896 Base-Backbone interact. energy: 2.031 local terms energy: -561.262023 where: bonds (distance) C4'-P energy: -87.913 bonds (distance) P-C4' energy: -103.796 flat angles C4'-P-C4' energy: -127.895 flat angles P-C4'-P energy: -84.984 tors. eta vs tors. theta energy: -156.674 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1771.989318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.989318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.555233 (E_RNA) where: Base-Base interactions energy: -1239.789 where: short stacking energy: -516.293 Base-Backbone interact. energy: 4.488 local terms energy: -540.253836 where: bonds (distance) C4'-P energy: -89.495 bonds (distance) P-C4' energy: -112.707 flat angles C4'-P-C4' energy: -113.983 flat angles P-C4'-P energy: -74.379 tors. eta vs tors. theta energy: -149.689 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1731.101606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.101606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.073728 (E_RNA) where: Base-Base interactions energy: -1174.626 where: short stacking energy: -494.220 Base-Backbone interact. energy: -2.044 local terms energy: -558.402753 where: bonds (distance) C4'-P energy: -112.587 bonds (distance) P-C4' energy: -104.176 flat angles C4'-P-C4' energy: -116.710 flat angles P-C4'-P energy: -79.460 tors. eta vs tors. theta energy: -145.470 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1509.999822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.999822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.356950 (E_RNA) where: Base-Base interactions energy: -994.981 where: short stacking energy: -430.877 Base-Backbone interact. energy: -0.189 local terms energy: -518.187459 where: bonds (distance) C4'-P energy: -96.992 bonds (distance) P-C4' energy: -101.967 flat angles C4'-P-C4' energy: -100.339 flat angles P-C4'-P energy: -77.728 tors. eta vs tors. theta energy: -141.161 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1484.433662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.433662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.897420 (E_RNA) where: Base-Base interactions energy: -1018.096 where: short stacking energy: -398.152 Base-Backbone interact. energy: -3.371 local terms energy: -468.430384 where: bonds (distance) C4'-P energy: -97.946 bonds (distance) P-C4' energy: -104.981 flat angles C4'-P-C4' energy: -106.262 flat angles P-C4'-P energy: -64.118 tors. eta vs tors. theta energy: -95.124 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2285.410798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.410798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.696057 (E_RNA) where: Base-Base interactions energy: -1602.805 where: short stacking energy: -666.026 Base-Backbone interact. energy: -1.306 local terms energy: -682.585637 where: bonds (distance) C4'-P energy: -106.316 bonds (distance) P-C4' energy: -120.011 flat angles C4'-P-C4' energy: -144.744 flat angles P-C4'-P energy: -101.442 tors. eta vs tors. theta energy: -210.072 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2180.875645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.875645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.440579 (E_RNA) where: Base-Base interactions energy: -1515.268 where: short stacking energy: -632.896 Base-Backbone interact. energy: 1.637 local terms energy: -670.809876 where: bonds (distance) C4'-P energy: -125.463 bonds (distance) P-C4' energy: -117.176 flat angles C4'-P-C4' energy: -140.979 flat angles P-C4'-P energy: -91.034 tors. eta vs tors. theta energy: -196.158 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2134.532597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.532597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.690189 (E_RNA) where: Base-Base interactions energy: -1502.458 where: short stacking energy: -606.089 Base-Backbone interact. energy: -2.666 local terms energy: -633.565776 where: bonds (distance) C4'-P energy: -118.482 bonds (distance) P-C4' energy: -114.276 flat angles C4'-P-C4' energy: -126.906 flat angles P-C4'-P energy: -76.735 tors. eta vs tors. theta energy: -197.167 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2005.135450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.135450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.603711 (E_RNA) where: Base-Base interactions energy: -1380.944 where: short stacking energy: -570.209 Base-Backbone interact. energy: -2.205 local terms energy: -632.454318 where: bonds (distance) C4'-P energy: -120.496 bonds (distance) P-C4' energy: -107.944 flat angles C4'-P-C4' energy: -138.091 flat angles P-C4'-P energy: -81.317 tors. eta vs tors. theta energy: -184.607 Dist. restrs. and SS energy: 10.468 (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: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1921.417015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.417015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.772661 (E_RNA) where: Base-Base interactions energy: -1302.610 where: short stacking energy: -534.302 Base-Backbone interact. energy: -0.952 local terms energy: -621.210900 where: bonds (distance) C4'-P energy: -106.125 bonds (distance) P-C4' energy: -126.275 flat angles C4'-P-C4' energy: -131.429 flat angles P-C4'-P energy: -85.991 tors. eta vs tors. theta energy: -171.390 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1837.460979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.460979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.503267 (E_RNA) where: Base-Base interactions energy: -1248.771 where: short stacking energy: -518.775 Base-Backbone interact. energy: -3.711 local terms energy: -587.020874 where: bonds (distance) C4'-P energy: -112.584 bonds (distance) P-C4' energy: -104.287 flat angles C4'-P-C4' energy: -122.410 flat angles P-C4'-P energy: -93.904 tors. eta vs tors. theta energy: -153.836 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1768.332670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.332670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.200243 (E_RNA) where: Base-Base interactions energy: -1214.907 where: short stacking energy: -532.478 Base-Backbone interact. energy: -1.072 local terms energy: -557.220968 where: bonds (distance) C4'-P energy: -73.304 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -139.775 flat angles P-C4'-P energy: -81.422 tors. eta vs tors. theta energy: -152.691 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1680.979268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.979268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.263578 (E_RNA) where: Base-Base interactions energy: -1151.035 where: short stacking energy: -470.817 Base-Backbone interact. energy: -2.394 local terms energy: -532.833672 where: bonds (distance) C4'-P energy: -105.673 bonds (distance) P-C4' energy: -81.944 flat angles C4'-P-C4' energy: -117.906 flat angles P-C4'-P energy: -74.470 tors. eta vs tors. theta energy: -152.841 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1548.135637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.135637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.068245 (E_RNA) where: Base-Base interactions energy: -1055.999 where: short stacking energy: -445.886 Base-Backbone interact. energy: -2.918 local terms energy: -494.151517 where: bonds (distance) C4'-P energy: -104.454 bonds (distance) P-C4' energy: -99.530 flat angles C4'-P-C4' energy: -108.908 flat angles P-C4'-P energy: -63.059 tors. eta vs tors. theta energy: -118.202 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1477.426287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.426287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.432821 (E_RNA) where: Base-Base interactions energy: -1001.333 where: short stacking energy: -434.695 Base-Backbone interact. energy: -2.214 local terms energy: -478.885932 where: bonds (distance) C4'-P energy: -86.171 bonds (distance) P-C4' energy: -115.725 flat angles C4'-P-C4' energy: -100.322 flat angles P-C4'-P energy: -65.913 tors. eta vs tors. theta energy: -110.756 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2298.390270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.390270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.859096 (E_RNA) where: Base-Base interactions energy: -1597.469 where: short stacking energy: -629.587 Base-Backbone interact. energy: -2.042 local terms energy: -701.347975 where: bonds (distance) C4'-P energy: -121.829 bonds (distance) P-C4' energy: -124.246 flat angles C4'-P-C4' energy: -146.180 flat angles P-C4'-P energy: -104.399 tors. eta vs tors. theta energy: -204.695 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2180.027141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.027141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.436531 (E_RNA) where: Base-Base interactions energy: -1513.142 where: short stacking energy: -634.864 Base-Backbone interact. energy: 1.002 local terms energy: -669.295743 where: bonds (distance) C4'-P energy: -114.083 bonds (distance) P-C4' energy: -123.154 flat angles C4'-P-C4' energy: -137.574 flat angles P-C4'-P energy: -102.051 tors. eta vs tors. theta energy: -192.433 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2133.855289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.855289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.875458 (E_RNA) where: Base-Base interactions energy: -1483.163 where: short stacking energy: -621.780 Base-Backbone interact. energy: -1.819 local terms energy: -657.893298 where: bonds (distance) C4'-P energy: -114.290 bonds (distance) P-C4' energy: -120.275 flat angles C4'-P-C4' energy: -139.758 flat angles P-C4'-P energy: -85.390 tors. eta vs tors. theta energy: -198.181 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2020.703985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.703985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.955681 (E_RNA) where: Base-Base interactions energy: -1420.797 where: short stacking energy: -578.266 Base-Backbone interact. energy: 3.298 local terms energy: -611.456635 where: bonds (distance) C4'-P energy: -114.413 bonds (distance) P-C4' energy: -110.815 flat angles C4'-P-C4' energy: -129.034 flat angles P-C4'-P energy: -76.701 tors. eta vs tors. theta energy: -180.493 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1932.252701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.252701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.661404 (E_RNA) where: Base-Base interactions energy: -1359.550 where: short stacking energy: -559.461 Base-Backbone interact. energy: 0.755 local terms energy: -575.866563 where: bonds (distance) C4'-P energy: -107.436 bonds (distance) P-C4' energy: -102.402 flat angles C4'-P-C4' energy: -122.775 flat angles P-C4'-P energy: -83.311 tors. eta vs tors. theta energy: -159.943 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1836.232870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.232870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.272784 (E_RNA) where: Base-Base interactions energy: -1255.976 where: short stacking energy: -537.944 Base-Backbone interact. energy: 1.474 local terms energy: -584.770672 where: bonds (distance) C4'-P energy: -107.619 bonds (distance) P-C4' energy: -89.236 flat angles C4'-P-C4' energy: -137.402 flat angles P-C4'-P energy: -86.718 tors. eta vs tors. theta energy: -163.797 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1761.294650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.294650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.948321 (E_RNA) where: Base-Base interactions energy: -1234.346 where: short stacking energy: -514.678 Base-Backbone interact. energy: 0.677 local terms energy: -531.279557 where: bonds (distance) C4'-P energy: -75.870 bonds (distance) P-C4' energy: -99.663 flat angles C4'-P-C4' energy: -111.705 flat angles P-C4'-P energy: -93.843 tors. eta vs tors. theta energy: -150.199 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1714.108079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.108079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.963745 (E_RNA) where: Base-Base interactions energy: -1190.559 where: short stacking energy: -500.951 Base-Backbone interact. energy: -3.662 local terms energy: -522.743050 where: bonds (distance) C4'-P energy: -92.561 bonds (distance) P-C4' energy: -93.683 flat angles C4'-P-C4' energy: -112.174 flat angles P-C4'-P energy: -75.153 tors. eta vs tors. theta energy: -149.172 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1535.615803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.615803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.990642 (E_RNA) where: Base-Base interactions energy: -1047.115 where: short stacking energy: -443.227 Base-Backbone interact. energy: -2.644 local terms energy: -490.231232 where: bonds (distance) C4'-P energy: -83.808 bonds (distance) P-C4' energy: -103.318 flat angles C4'-P-C4' energy: -109.617 flat angles P-C4'-P energy: -73.030 tors. eta vs tors. theta energy: -120.458 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1499.869964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.869964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.512780 (E_RNA) where: Base-Base interactions energy: -997.336 where: short stacking energy: -413.131 Base-Backbone interact. energy: 2.473 local terms energy: -510.649936 where: bonds (distance) C4'-P energy: -104.628 bonds (distance) P-C4' energy: -107.815 flat angles C4'-P-C4' energy: -112.318 flat angles P-C4'-P energy: -86.849 tors. eta vs tors. theta energy: -99.040 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2309.757379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.757379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.860819 (E_RNA) where: Base-Base interactions energy: -1622.364 where: short stacking energy: -656.644 Base-Backbone interact. energy: -0.957 local terms energy: -688.539817 where: bonds (distance) C4'-P energy: -125.365 bonds (distance) P-C4' energy: -123.806 flat angles C4'-P-C4' energy: -140.865 flat angles P-C4'-P energy: -94.182 tors. eta vs tors. theta energy: -204.322 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2206.207619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.207619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.092278 (E_RNA) where: Base-Base interactions energy: -1522.663 where: short stacking energy: -640.781 Base-Backbone interact. energy: -2.885 local terms energy: -684.545018 where: bonds (distance) C4'-P energy: -121.990 bonds (distance) P-C4' energy: -120.499 flat angles C4'-P-C4' energy: -137.368 flat angles P-C4'-P energy: -101.868 tors. eta vs tors. theta energy: -202.820 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2134.478755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.478755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.113404 (E_RNA) where: Base-Base interactions energy: -1476.577 where: short stacking energy: -612.480 Base-Backbone interact. energy: -3.632 local terms energy: -657.904317 where: bonds (distance) C4'-P energy: -125.067 bonds (distance) P-C4' energy: -105.927 flat angles C4'-P-C4' energy: -142.314 flat angles P-C4'-P energy: -90.106 tors. eta vs tors. theta energy: -194.490 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2022.324224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.324224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.907244 (E_RNA) where: Base-Base interactions energy: -1395.616 where: short stacking energy: -568.953 Base-Backbone interact. energy: -1.575 local terms energy: -633.717054 where: bonds (distance) C4'-P energy: -109.426 bonds (distance) P-C4' energy: -125.016 flat angles C4'-P-C4' energy: -130.773 flat angles P-C4'-P energy: -85.211 tors. eta vs tors. theta energy: -183.290 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1888.087687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.087687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.779648 (E_RNA) where: Base-Base interactions energy: -1282.193 where: short stacking energy: -557.029 Base-Backbone interact. energy: -2.481 local terms energy: -606.105256 where: bonds (distance) C4'-P energy: -105.040 bonds (distance) P-C4' energy: -112.116 flat angles C4'-P-C4' energy: -122.620 flat angles P-C4'-P energy: -94.402 tors. eta vs tors. theta energy: -171.927 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1877.653333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.653333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.776176 (E_RNA) where: Base-Base interactions energy: -1279.705 where: short stacking energy: -526.774 Base-Backbone interact. energy: 0.005 local terms energy: -601.076553 where: bonds (distance) C4'-P energy: -100.783 bonds (distance) P-C4' energy: -113.831 flat angles C4'-P-C4' energy: -133.280 flat angles P-C4'-P energy: -100.877 tors. eta vs tors. theta energy: -152.307 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1784.694471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.694471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.764480 (E_RNA) where: Base-Base interactions energy: -1234.975 where: short stacking energy: -544.686 Base-Backbone interact. energy: -1.453 local terms energy: -551.336055 where: bonds (distance) C4'-P energy: -91.134 bonds (distance) P-C4' energy: -95.509 flat angles C4'-P-C4' energy: -128.108 flat angles P-C4'-P energy: -81.820 tors. eta vs tors. theta energy: -154.766 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1703.879396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.879396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.525556 (E_RNA) where: Base-Base interactions energy: -1167.685 where: short stacking energy: -507.568 Base-Backbone interact. energy: 0.972 local terms energy: -540.812817 where: bonds (distance) C4'-P energy: -110.012 bonds (distance) P-C4' energy: -97.027 flat angles C4'-P-C4' energy: -124.633 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -154.802 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1567.874592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.874592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.952112 (E_RNA) where: Base-Base interactions energy: -1068.998 where: short stacking energy: -435.295 Base-Backbone interact. energy: 0.900 local terms energy: -505.853891 where: bonds (distance) C4'-P energy: -89.384 bonds (distance) P-C4' energy: -95.278 flat angles C4'-P-C4' energy: -103.510 flat angles P-C4'-P energy: -94.124 tors. eta vs tors. theta energy: -123.557 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1542.372129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.372129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.948871 (E_RNA) where: Base-Base interactions energy: -1039.623 where: short stacking energy: -417.281 Base-Backbone interact. energy: -1.880 local terms energy: -507.445562 where: bonds (distance) C4'-P energy: -89.491 bonds (distance) P-C4' energy: -110.807 flat angles C4'-P-C4' energy: -119.168 flat angles P-C4'-P energy: -56.601 tors. eta vs tors. theta energy: -131.378 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2293.060628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.060628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.631640 (E_RNA) where: Base-Base interactions energy: -1574.528 where: short stacking energy: -640.102 Base-Backbone interact. energy: -2.263 local terms energy: -718.840588 where: bonds (distance) C4'-P energy: -124.965 bonds (distance) P-C4' energy: -131.644 flat angles C4'-P-C4' energy: -153.821 flat angles P-C4'-P energy: -101.158 tors. eta vs tors. theta energy: -207.254 Dist. restrs. and SS energy: 2.571 (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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2206.228861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.228861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.692645 (E_RNA) where: Base-Base interactions energy: -1533.586 where: short stacking energy: -632.038 Base-Backbone interact. energy: -1.946 local terms energy: -674.161384 where: bonds (distance) C4'-P energy: -113.771 bonds (distance) P-C4' energy: -108.821 flat angles C4'-P-C4' energy: -149.512 flat angles P-C4'-P energy: -105.923 tors. eta vs tors. theta energy: -196.134 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2104.444876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.444876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.121255 (E_RNA) where: Base-Base interactions energy: -1447.405 where: short stacking energy: -610.481 Base-Backbone interact. energy: 1.280 local terms energy: -661.995956 where: bonds (distance) C4'-P energy: -124.872 bonds (distance) P-C4' energy: -116.179 flat angles C4'-P-C4' energy: -138.517 flat angles P-C4'-P energy: -89.371 tors. eta vs tors. theta energy: -193.056 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2027.212155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.212155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.694984 (E_RNA) where: Base-Base interactions energy: -1402.424 where: short stacking energy: -575.310 Base-Backbone interact. energy: -0.955 local terms energy: -634.315611 where: bonds (distance) C4'-P energy: -113.254 bonds (distance) P-C4' energy: -115.663 flat angles C4'-P-C4' energy: -136.189 flat angles P-C4'-P energy: -89.073 tors. eta vs tors. theta energy: -180.137 Dist. restrs. and SS energy: 10.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1891.447114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.447114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.245151 (E_RNA) where: Base-Base interactions energy: -1312.033 where: short stacking energy: -539.468 Base-Backbone interact. energy: 0.138 local terms energy: -583.350281 where: bonds (distance) C4'-P energy: -106.585 bonds (distance) P-C4' energy: -105.475 flat angles C4'-P-C4' energy: -129.765 flat angles P-C4'-P energy: -93.673 tors. eta vs tors. theta energy: -147.852 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1874.246078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.246078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.923109 (E_RNA) where: Base-Base interactions energy: -1266.856 where: short stacking energy: -540.453 Base-Backbone interact. energy: -0.832 local terms energy: -609.234476 where: bonds (distance) C4'-P energy: -104.825 bonds (distance) P-C4' energy: -118.684 flat angles C4'-P-C4' energy: -120.933 flat angles P-C4'-P energy: -91.680 tors. eta vs tors. theta energy: -173.113 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1811.171525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.864790 (E_RNA) where: Base-Base interactions energy: -1228.688 where: short stacking energy: -525.276 Base-Backbone interact. energy: -0.838 local terms energy: -585.339399 where: bonds (distance) C4'-P energy: -103.441 bonds (distance) P-C4' energy: -124.757 flat angles C4'-P-C4' energy: -119.964 flat angles P-C4'-P energy: -79.008 tors. eta vs tors. theta energy: -158.170 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1634.460909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.460909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.345729 (E_RNA) where: Base-Base interactions energy: -1135.953 where: short stacking energy: -455.479 Base-Backbone interact. energy: -4.085 local terms energy: -498.308190 where: bonds (distance) C4'-P energy: -95.209 bonds (distance) P-C4' energy: -101.612 flat angles C4'-P-C4' energy: -113.556 flat angles P-C4'-P energy: -55.217 tors. eta vs tors. theta energy: -132.714 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1560.043813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.043813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.647876 (E_RNA) where: Base-Base interactions energy: -1087.644 where: short stacking energy: -456.878 Base-Backbone interact. energy: -1.827 local terms energy: -478.176700 where: bonds (distance) C4'-P energy: -82.737 bonds (distance) P-C4' energy: -96.265 flat angles C4'-P-C4' energy: -112.513 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -126.520 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1529.292140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.292140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.799405 (E_RNA) where: Base-Base interactions energy: -1023.350 where: short stacking energy: -415.748 Base-Backbone interact. energy: 4.835 local terms energy: -518.284540 where: bonds (distance) C4'-P energy: -101.170 bonds (distance) P-C4' energy: -100.461 flat angles C4'-P-C4' energy: -117.488 flat angles P-C4'-P energy: -72.843 tors. eta vs tors. theta energy: -126.322 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2299.662150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.662150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.065991 (E_RNA) where: Base-Base interactions energy: -1595.297 where: short stacking energy: -653.372 Base-Backbone interact. energy: -3.895 local terms energy: -703.873578 where: bonds (distance) C4'-P energy: -127.039 bonds (distance) P-C4' energy: -130.100 flat angles C4'-P-C4' energy: -140.535 flat angles P-C4'-P energy: -102.385 tors. eta vs tors. theta energy: -203.815 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2199.466048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.466048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.768013 (E_RNA) where: Base-Base interactions energy: -1537.448 where: short stacking energy: -622.177 Base-Backbone interact. energy: -2.665 local terms energy: -662.655151 where: bonds (distance) C4'-P energy: -111.275 bonds (distance) P-C4' energy: -116.288 flat angles C4'-P-C4' energy: -132.577 flat angles P-C4'-P energy: -100.965 tors. eta vs tors. theta energy: -201.550 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2140.026865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.026865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.797585 (E_RNA) where: Base-Base interactions energy: -1505.018 where: short stacking energy: -621.026 Base-Backbone interact. energy: 0.984 local terms energy: -638.763403 where: bonds (distance) C4'-P energy: -110.217 bonds (distance) P-C4' energy: -112.877 flat angles C4'-P-C4' energy: -137.272 flat angles P-C4'-P energy: -88.351 tors. eta vs tors. theta energy: -190.046 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2021.801945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.801945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.914815 (E_RNA) where: Base-Base interactions energy: -1390.200 where: short stacking energy: -597.924 Base-Backbone interact. energy: -2.554 local terms energy: -637.160521 where: bonds (distance) C4'-P energy: -110.217 bonds (distance) P-C4' energy: -114.190 flat angles C4'-P-C4' energy: -132.361 flat angles P-C4'-P energy: -94.340 tors. eta vs tors. theta energy: -186.052 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1916.904902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.904902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.353602 (E_RNA) where: Base-Base interactions energy: -1305.739 where: short stacking energy: -526.610 Base-Backbone interact. energy: -2.490 local terms energy: -612.124374 where: bonds (distance) C4'-P energy: -111.262 bonds (distance) P-C4' energy: -110.314 flat angles C4'-P-C4' energy: -133.335 flat angles P-C4'-P energy: -97.968 tors. eta vs tors. theta energy: -159.244 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1874.386270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.386270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.823195 (E_RNA) where: Base-Base interactions energy: -1293.155 where: short stacking energy: -548.685 Base-Backbone interact. energy: 2.221 local terms energy: -585.888636 where: bonds (distance) C4'-P energy: -98.392 bonds (distance) P-C4' energy: -109.684 flat angles C4'-P-C4' energy: -124.776 flat angles P-C4'-P energy: -89.390 tors. eta vs tors. theta energy: -163.646 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1775.125871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.125871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.908640 (E_RNA) where: Base-Base interactions energy: -1216.455 where: short stacking energy: -513.837 Base-Backbone interact. energy: -0.385 local terms energy: -562.069023 where: bonds (distance) C4'-P energy: -88.181 bonds (distance) P-C4' energy: -105.106 flat angles C4'-P-C4' energy: -117.455 flat angles P-C4'-P energy: -78.532 tors. eta vs tors. theta energy: -172.795 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1650.605146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.605146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.634430 (E_RNA) where: Base-Base interactions energy: -1128.981 where: short stacking energy: -456.897 Base-Backbone interact. energy: -4.575 local terms energy: -521.078282 where: bonds (distance) C4'-P energy: -89.615 bonds (distance) P-C4' energy: -95.977 flat angles C4'-P-C4' energy: -119.871 flat angles P-C4'-P energy: -75.059 tors. eta vs tors. theta energy: -140.556 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1563.600876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.600876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.771425 (E_RNA) where: Base-Base interactions energy: -1046.047 where: short stacking energy: -416.624 Base-Backbone interact. energy: -1.460 local terms energy: -523.264179 where: bonds (distance) C4'-P energy: -93.712 bonds (distance) P-C4' energy: -106.186 flat angles C4'-P-C4' energy: -120.985 flat angles P-C4'-P energy: -78.273 tors. eta vs tors. theta energy: -124.108 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1530.209063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.209063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.704421 (E_RNA) where: Base-Base interactions energy: -1045.281 where: short stacking energy: -438.451 Base-Backbone interact. energy: 3.640 local terms energy: -491.062884 where: bonds (distance) C4'-P energy: -90.036 bonds (distance) P-C4' energy: -94.125 flat angles C4'-P-C4' energy: -112.326 flat angles P-C4'-P energy: -76.243 tors. eta vs tors. theta energy: -118.333 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2294.072387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.072387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.466106 (E_RNA) where: Base-Base interactions energy: -1580.293 where: short stacking energy: -632.236 Base-Backbone interact. energy: -0.623 local terms energy: -715.550383 where: bonds (distance) C4'-P energy: -131.727 bonds (distance) P-C4' energy: -118.133 flat angles C4'-P-C4' energy: -147.144 flat angles P-C4'-P energy: -107.539 tors. eta vs tors. theta energy: -211.008 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2187.392890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.392890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.980166 (E_RNA) where: Base-Base interactions energy: -1516.249 where: short stacking energy: -631.491 Base-Backbone interact. energy: 3.709 local terms energy: -678.440558 where: bonds (distance) C4'-P energy: -118.601 bonds (distance) P-C4' energy: -113.035 flat angles C4'-P-C4' energy: -137.467 flat angles P-C4'-P energy: -107.661 tors. eta vs tors. theta energy: -201.676 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2112.706570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.706570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.004903 (E_RNA) where: Base-Base interactions energy: -1464.236 where: short stacking energy: -619.851 Base-Backbone interact. energy: -2.604 local terms energy: -649.165042 where: bonds (distance) C4'-P energy: -116.009 bonds (distance) P-C4' energy: -101.497 flat angles C4'-P-C4' energy: -133.433 flat angles P-C4'-P energy: -103.283 tors. eta vs tors. theta energy: -194.943 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2010.103359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.103359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.705576 (E_RNA) where: Base-Base interactions energy: -1379.936 where: short stacking energy: -583.675 Base-Backbone interact. energy: -2.340 local terms energy: -635.429592 where: bonds (distance) C4'-P energy: -131.717 bonds (distance) P-C4' energy: -109.353 flat angles C4'-P-C4' energy: -123.186 flat angles P-C4'-P energy: -80.136 tors. eta vs tors. theta energy: -191.037 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1919.513732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.513732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.993137 (E_RNA) where: Base-Base interactions energy: -1303.405 where: short stacking energy: -539.920 Base-Backbone interact. energy: -4.443 local terms energy: -616.145534 where: bonds (distance) C4'-P energy: -119.621 bonds (distance) P-C4' energy: -96.815 flat angles C4'-P-C4' energy: -137.883 flat angles P-C4'-P energy: -86.093 tors. eta vs tors. theta energy: -175.733 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1838.103942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.103942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.301197 (E_RNA) where: Base-Base interactions energy: -1247.264 where: short stacking energy: -499.163 Base-Backbone interact. energy: -4.142 local terms energy: -589.895037 where: bonds (distance) C4'-P energy: -100.651 bonds (distance) P-C4' energy: -122.057 flat angles C4'-P-C4' energy: -122.117 flat angles P-C4'-P energy: -87.665 tors. eta vs tors. theta energy: -157.405 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1825.129109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.129109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.437056 (E_RNA) where: Base-Base interactions energy: -1272.372 where: short stacking energy: -529.213 Base-Backbone interact. energy: 3.979 local terms energy: -559.043806 where: bonds (distance) C4'-P energy: -92.749 bonds (distance) P-C4' energy: -89.096 flat angles C4'-P-C4' energy: -125.416 flat angles P-C4'-P energy: -93.754 tors. eta vs tors. theta energy: -158.029 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1657.597735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.597735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.633058 (E_RNA) where: Base-Base interactions energy: -1142.524 where: short stacking energy: -487.592 Base-Backbone interact. energy: 2.036 local terms energy: -526.144511 where: bonds (distance) C4'-P energy: -98.665 bonds (distance) P-C4' energy: -107.265 flat angles C4'-P-C4' energy: -115.034 flat angles P-C4'-P energy: -67.475 tors. eta vs tors. theta energy: -137.706 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1494.815685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.815685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.113480 (E_RNA) where: Base-Base interactions energy: -1033.320 where: short stacking energy: -418.943 Base-Backbone interact. energy: -0.174 local terms energy: -470.619628 where: bonds (distance) C4'-P energy: -97.816 bonds (distance) P-C4' energy: -99.263 flat angles C4'-P-C4' energy: -100.829 flat angles P-C4'-P energy: -62.956 tors. eta vs tors. theta energy: -109.756 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1537.469013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.469013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.728268 (E_RNA) where: Base-Base interactions energy: -1020.628 where: short stacking energy: -424.251 Base-Backbone interact. energy: 0.019 local terms energy: -525.118601 where: bonds (distance) C4'-P energy: -108.399 bonds (distance) P-C4' energy: -112.222 flat angles C4'-P-C4' energy: -106.755 flat angles P-C4'-P energy: -76.429 tors. eta vs tors. theta energy: -121.313 Dist. restrs. and SS energy: 8.259 (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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2316.374924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.374924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.710519 (E_RNA) where: Base-Base interactions energy: -1606.437 where: short stacking energy: -650.325 Base-Backbone interact. energy: 1.732 local terms energy: -714.005759 where: bonds (distance) C4'-P energy: -114.227 bonds (distance) P-C4' energy: -135.936 flat angles C4'-P-C4' energy: -148.212 flat angles P-C4'-P energy: -97.956 tors. eta vs tors. theta energy: -217.675 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2210.603431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.603431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.879607 (E_RNA) where: Base-Base interactions energy: -1528.080 where: short stacking energy: -621.751 Base-Backbone interact. energy: -3.004 local terms energy: -681.795628 where: bonds (distance) C4'-P energy: -112.843 bonds (distance) P-C4' energy: -129.997 flat angles C4'-P-C4' energy: -137.573 flat angles P-C4'-P energy: -97.524 tors. eta vs tors. theta energy: -203.859 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2124.707938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.707938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.393158 (E_RNA) where: Base-Base interactions energy: -1475.414 where: short stacking energy: -632.850 Base-Backbone interact. energy: 1.430 local terms energy: -653.409053 where: bonds (distance) C4'-P energy: -95.513 bonds (distance) P-C4' energy: -122.508 flat angles C4'-P-C4' energy: -143.711 flat angles P-C4'-P energy: -95.074 tors. eta vs tors. theta energy: -196.603 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2024.104672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.104672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.622291 (E_RNA) where: Base-Base interactions energy: -1418.411 where: short stacking energy: -603.185 Base-Backbone interact. energy: -2.007 local terms energy: -613.204490 where: bonds (distance) C4'-P energy: -109.008 bonds (distance) P-C4' energy: -111.298 flat angles C4'-P-C4' energy: -120.708 flat angles P-C4'-P energy: -84.309 tors. eta vs tors. theta energy: -187.882 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1921.260160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.260160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.454654 (E_RNA) where: Base-Base interactions energy: -1320.764 where: short stacking energy: -548.181 Base-Backbone interact. energy: -2.933 local terms energy: -599.757480 where: bonds (distance) C4'-P energy: -114.805 bonds (distance) P-C4' energy: -103.039 flat angles C4'-P-C4' energy: -119.140 flat angles P-C4'-P energy: -91.371 tors. eta vs tors. theta energy: -171.403 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1867.148099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.148099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.450216 (E_RNA) where: Base-Base interactions energy: -1299.988 where: short stacking energy: -538.162 Base-Backbone interact. energy: 2.901 local terms energy: -574.362934 where: bonds (distance) C4'-P energy: -90.975 bonds (distance) P-C4' energy: -114.101 flat angles C4'-P-C4' energy: -113.840 flat angles P-C4'-P energy: -85.597 tors. eta vs tors. theta energy: -169.850 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1750.609914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.609914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.900300 (E_RNA) where: Base-Base interactions energy: -1196.373 where: short stacking energy: -512.330 Base-Backbone interact. energy: -0.642 local terms energy: -556.884840 where: bonds (distance) C4'-P energy: -98.023 bonds (distance) P-C4' energy: -107.610 flat angles C4'-P-C4' energy: -122.973 flat angles P-C4'-P energy: -77.639 tors. eta vs tors. theta energy: -150.641 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1645.179477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.179477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.136279 (E_RNA) where: Base-Base interactions energy: -1116.245 where: short stacking energy: -460.498 Base-Backbone interact. energy: -1.905 local terms energy: -530.987026 where: bonds (distance) C4'-P energy: -111.721 bonds (distance) P-C4' energy: -87.627 flat angles C4'-P-C4' energy: -127.750 flat angles P-C4'-P energy: -70.304 tors. eta vs tors. theta energy: -133.584 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1576.538990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.538990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.755915 (E_RNA) where: Base-Base interactions energy: -1068.716 where: short stacking energy: -441.829 Base-Backbone interact. energy: 1.339 local terms energy: -513.378855 where: bonds (distance) C4'-P energy: -100.153 bonds (distance) P-C4' energy: -102.012 flat angles C4'-P-C4' energy: -119.790 flat angles P-C4'-P energy: -59.607 tors. eta vs tors. theta energy: -131.817 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1423.866338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.866338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.657280 (E_RNA) where: Base-Base interactions energy: -974.872 where: short stacking energy: -394.346 Base-Backbone interact. energy: -1.570 local terms energy: -460.214607 where: bonds (distance) C4'-P energy: -96.855 bonds (distance) P-C4' energy: -102.055 flat angles C4'-P-C4' energy: -107.584 flat angles P-C4'-P energy: -56.629 tors. eta vs tors. theta energy: -97.091 Dist. restrs. and SS energy: 12.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2298.693884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.693884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.352673 (E_RNA) where: Base-Base interactions energy: -1607.770 where: short stacking energy: -650.870 Base-Backbone interact. energy: 0.405 local terms energy: -693.987788 where: bonds (distance) C4'-P energy: -123.223 bonds (distance) P-C4' energy: -117.933 flat angles C4'-P-C4' energy: -143.739 flat angles P-C4'-P energy: -101.349 tors. eta vs tors. theta energy: -207.744 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2190.132726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.132726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.089510 (E_RNA) where: Base-Base interactions energy: -1534.894 where: short stacking energy: -640.295 Base-Backbone interact. energy: -0.171 local terms energy: -659.023643 where: bonds (distance) C4'-P energy: -112.808 bonds (distance) P-C4' energy: -119.993 flat angles C4'-P-C4' energy: -130.938 flat angles P-C4'-P energy: -96.834 tors. eta vs tors. theta energy: -198.451 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2104.730332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.730332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.934414 (E_RNA) where: Base-Base interactions energy: -1486.252 where: short stacking energy: -614.717 Base-Backbone interact. energy: -1.937 local terms energy: -619.745670 where: bonds (distance) C4'-P energy: -102.028 bonds (distance) P-C4' energy: -101.771 flat angles C4'-P-C4' energy: -136.475 flat angles P-C4'-P energy: -90.587 tors. eta vs tors. theta energy: -188.885 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1997.580955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.580955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.207872 (E_RNA) where: Base-Base interactions energy: -1367.800 where: short stacking energy: -567.232 Base-Backbone interact. energy: -1.543 local terms energy: -638.864758 where: bonds (distance) C4'-P energy: -100.212 bonds (distance) P-C4' energy: -132.356 flat angles C4'-P-C4' energy: -138.721 flat angles P-C4'-P energy: -87.530 tors. eta vs tors. theta energy: -180.046 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1936.131557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.131557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.942765 (E_RNA) where: Base-Base interactions energy: -1331.458 where: short stacking energy: -555.607 Base-Backbone interact. energy: -0.422 local terms energy: -606.062467 where: bonds (distance) C4'-P energy: -96.397 bonds (distance) P-C4' energy: -107.766 flat angles C4'-P-C4' energy: -126.786 flat angles P-C4'-P energy: -92.828 tors. eta vs tors. theta energy: -182.286 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1853.723685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.723685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.519309 (E_RNA) where: Base-Base interactions energy: -1287.186 where: short stacking energy: -540.226 Base-Backbone interact. energy: -2.131 local terms energy: -566.201656 where: bonds (distance) C4'-P energy: -116.379 bonds (distance) P-C4' energy: -89.478 flat angles C4'-P-C4' energy: -121.379 flat angles P-C4'-P energy: -76.520 tors. eta vs tors. theta energy: -162.445 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1725.424488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.424488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.463049 (E_RNA) where: Base-Base interactions energy: -1182.924 where: short stacking energy: -494.426 Base-Backbone interact. energy: -2.965 local terms energy: -541.573414 where: bonds (distance) C4'-P energy: -102.218 bonds (distance) P-C4' energy: -103.882 flat angles C4'-P-C4' energy: -128.183 flat angles P-C4'-P energy: -67.404 tors. eta vs tors. theta energy: -139.886 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1687.111440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.111440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.180409 (E_RNA) where: Base-Base interactions energy: -1140.405 where: short stacking energy: -476.397 Base-Backbone interact. energy: -3.213 local terms energy: -554.561956 where: bonds (distance) C4'-P energy: -114.295 bonds (distance) P-C4' energy: -128.218 flat angles C4'-P-C4' energy: -113.844 flat angles P-C4'-P energy: -62.721 tors. eta vs tors. theta energy: -135.485 Dist. restrs. and SS energy: 11.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1598.160966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.160966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.402501 (E_RNA) where: Base-Base interactions energy: -1118.388 where: short stacking energy: -451.104 Base-Backbone interact. energy: -0.201 local terms energy: -484.813364 where: bonds (distance) C4'-P energy: -75.452 bonds (distance) P-C4' energy: -88.808 flat angles C4'-P-C4' energy: -109.758 flat angles P-C4'-P energy: -73.106 tors. eta vs tors. theta energy: -137.689 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1459.978511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.978511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.855848 (E_RNA) where: Base-Base interactions energy: -1019.532 where: short stacking energy: -418.153 Base-Backbone interact. energy: 0.318 local terms energy: -450.641877 where: bonds (distance) C4'-P energy: -90.415 bonds (distance) P-C4' energy: -96.396 flat angles C4'-P-C4' energy: -107.657 flat angles P-C4'-P energy: -53.289 tors. eta vs tors. theta energy: -102.885 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2299.638958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.638958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.122825 (E_RNA) where: Base-Base interactions energy: -1596.047 where: short stacking energy: -665.980 Base-Backbone interact. energy: -3.110 local terms energy: -704.965425 where: bonds (distance) C4'-P energy: -124.659 bonds (distance) P-C4' energy: -128.392 flat angles C4'-P-C4' energy: -140.739 flat angles P-C4'-P energy: -102.818 tors. eta vs tors. theta energy: -208.357 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2171.075972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.075972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.655530 (E_RNA) where: Base-Base interactions energy: -1490.825 where: short stacking energy: -604.139 Base-Backbone interact. energy: -3.980 local terms energy: -679.851244 where: bonds (distance) C4'-P energy: -127.437 bonds (distance) P-C4' energy: -112.837 flat angles C4'-P-C4' energy: -141.418 flat angles P-C4'-P energy: -106.107 tors. eta vs tors. theta energy: -192.052 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2105.063330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.063330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.237246 (E_RNA) where: Base-Base interactions energy: -1430.446 where: short stacking energy: -572.879 Base-Backbone interact. energy: -1.653 local terms energy: -676.138138 where: bonds (distance) C4'-P energy: -113.018 bonds (distance) P-C4' energy: -121.300 flat angles C4'-P-C4' energy: -145.755 flat angles P-C4'-P energy: -93.641 tors. eta vs tors. theta energy: -202.424 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1998.470152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.470152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.814547 (E_RNA) where: Base-Base interactions energy: -1377.136 where: short stacking energy: -567.431 Base-Backbone interact. energy: 0.671 local terms energy: -628.348859 where: bonds (distance) C4'-P energy: -101.734 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -133.308 flat angles P-C4'-P energy: -99.720 tors. eta vs tors. theta energy: -176.644 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1950.625514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.625514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.480247 (E_RNA) where: Base-Base interactions energy: -1336.734 where: short stacking energy: -555.324 Base-Backbone interact. energy: 2.213 local terms energy: -617.958383 where: bonds (distance) C4'-P energy: -113.615 bonds (distance) P-C4' energy: -110.474 flat angles C4'-P-C4' energy: -133.681 flat angles P-C4'-P energy: -91.468 tors. eta vs tors. theta energy: -168.720 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1855.176959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.176959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.692978 (E_RNA) where: Base-Base interactions energy: -1268.988 where: short stacking energy: -554.613 Base-Backbone interact. energy: -0.284 local terms energy: -588.420945 where: bonds (distance) C4'-P energy: -95.303 bonds (distance) P-C4' energy: -97.689 flat angles C4'-P-C4' energy: -123.823 flat angles P-C4'-P energy: -92.402 tors. eta vs tors. theta energy: -179.204 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1756.836189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.836189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.338328 (E_RNA) where: Base-Base interactions energy: -1208.833 where: short stacking energy: -517.228 Base-Backbone interact. energy: -0.735 local terms energy: -548.770460 where: bonds (distance) C4'-P energy: -101.221 bonds (distance) P-C4' energy: -106.460 flat angles C4'-P-C4' energy: -117.570 flat angles P-C4'-P energy: -73.500 tors. eta vs tors. theta energy: -150.019 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1684.126860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.126860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.659474 (E_RNA) where: Base-Base interactions energy: -1157.544 where: short stacking energy: -472.857 Base-Backbone interact. energy: -1.683 local terms energy: -527.432410 where: bonds (distance) C4'-P energy: -96.013 bonds (distance) P-C4' energy: -100.198 flat angles C4'-P-C4' energy: -123.393 flat angles P-C4'-P energy: -64.427 tors. eta vs tors. theta energy: -143.402 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1560.617395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.617395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.891873 (E_RNA) where: Base-Base interactions energy: -1067.511 where: short stacking energy: -443.235 Base-Backbone interact. energy: -1.892 local terms energy: -497.489163 where: bonds (distance) C4'-P energy: -91.452 bonds (distance) P-C4' energy: -105.622 flat angles C4'-P-C4' energy: -109.427 flat angles P-C4'-P energy: -61.754 tors. eta vs tors. theta energy: -129.233 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1470.092750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.092750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.988628 (E_RNA) where: Base-Base interactions energy: -988.556 where: short stacking energy: -438.111 Base-Backbone interact. energy: -1.350 local terms energy: -490.083484 where: bonds (distance) C4'-P energy: -83.184 bonds (distance) P-C4' energy: -89.580 flat angles C4'-P-C4' energy: -108.185 flat angles P-C4'-P energy: -84.325 tors. eta vs tors. theta energy: -124.810 Dist. restrs. and SS energy: 9.896 (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: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2282.936588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.936588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.885520 (E_RNA) where: Base-Base interactions energy: -1578.018 where: short stacking energy: -675.999 Base-Backbone interact. energy: -2.186 local terms energy: -708.681977 where: bonds (distance) C4'-P energy: -128.808 bonds (distance) P-C4' energy: -122.954 flat angles C4'-P-C4' energy: -146.580 flat angles P-C4'-P energy: -92.692 tors. eta vs tors. theta energy: -217.648 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2182.834055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.834055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.735396 (E_RNA) where: Base-Base interactions energy: -1502.626 where: short stacking energy: -640.026 Base-Backbone interact. energy: -3.277 local terms energy: -679.831562 where: bonds (distance) C4'-P energy: -120.718 bonds (distance) P-C4' energy: -127.224 flat angles C4'-P-C4' energy: -133.834 flat angles P-C4'-P energy: -96.594 tors. eta vs tors. theta energy: -201.461 Dist. restrs. and SS energy: 2.901 (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: 221 Temperature: 1.000000 Total energy: -2118.528763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.528763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.774066 (E_RNA) where: Base-Base interactions energy: -1473.126 where: short stacking energy: -611.452 Base-Backbone interact. energy: -3.487 local terms energy: -648.161190 where: bonds (distance) C4'-P energy: -101.135 bonds (distance) P-C4' energy: -126.499 flat angles C4'-P-C4' energy: -133.171 flat angles P-C4'-P energy: -92.150 tors. eta vs tors. theta energy: -195.206 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2050.588813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.588813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.711925 (E_RNA) where: Base-Base interactions energy: -1441.089 where: short stacking energy: -608.906 Base-Backbone interact. energy: 0.890 local terms energy: -620.513178 where: bonds (distance) C4'-P energy: -98.895 bonds (distance) P-C4' energy: -107.717 flat angles C4'-P-C4' energy: -136.269 flat angles P-C4'-P energy: -89.464 tors. eta vs tors. theta energy: -188.167 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1945.364442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.364442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.778216 (E_RNA) where: Base-Base interactions energy: -1347.252 where: short stacking energy: -569.206 Base-Backbone interact. energy: -4.104 local terms energy: -595.421750 where: bonds (distance) C4'-P energy: -111.362 bonds (distance) P-C4' energy: -99.749 flat angles C4'-P-C4' energy: -132.683 flat angles P-C4'-P energy: -86.549 tors. eta vs tors. theta energy: -165.078 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1844.326970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.326970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.438928 (E_RNA) where: Base-Base interactions energy: -1296.998 where: short stacking energy: -494.327 Base-Backbone interact. energy: -2.065 local terms energy: -549.375979 where: bonds (distance) C4'-P energy: -93.038 bonds (distance) P-C4' energy: -115.562 flat angles C4'-P-C4' energy: -112.586 flat angles P-C4'-P energy: -80.655 tors. eta vs tors. theta energy: -147.536 Dist. restrs. and SS energy: 4.112 (S_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: 221 Temperature: 1.200000 Total energy: -1724.289034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.289034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.681630 (E_RNA) where: Base-Base interactions energy: -1188.270 where: short stacking energy: -499.516 Base-Backbone interact. energy: -2.168 local terms energy: -536.243886 where: bonds (distance) C4'-P energy: -85.741 bonds (distance) P-C4' energy: -104.028 flat angles C4'-P-C4' energy: -111.051 flat angles P-C4'-P energy: -87.786 tors. eta vs tors. theta energy: -147.638 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1636.367447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.367447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.243105 (E_RNA) where: Base-Base interactions energy: -1109.542 where: short stacking energy: -459.198 Base-Backbone interact. energy: 2.119 local terms energy: -534.819934 where: bonds (distance) C4'-P energy: -110.298 bonds (distance) P-C4' energy: -95.730 flat angles C4'-P-C4' energy: -116.485 flat angles P-C4'-P energy: -82.123 tors. eta vs tors. theta energy: -130.184 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1599.723726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.723726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.279408 (E_RNA) where: Base-Base interactions energy: -1087.348 where: short stacking energy: -437.449 Base-Backbone interact. energy: 4.558 local terms energy: -521.489383 where: bonds (distance) C4'-P energy: -106.104 bonds (distance) P-C4' energy: -111.469 flat angles C4'-P-C4' energy: -111.659 flat angles P-C4'-P energy: -64.845 tors. eta vs tors. theta energy: -127.413 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1428.195950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.195950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.490400 (E_RNA) where: Base-Base interactions energy: -961.209 where: short stacking energy: -390.949 Base-Backbone interact. energy: -2.629 local terms energy: -474.652286 where: bonds (distance) C4'-P energy: -96.628 bonds (distance) P-C4' energy: -103.952 flat angles C4'-P-C4' energy: -111.053 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -109.234 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2292.262418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.262418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.385344 (E_RNA) where: Base-Base interactions energy: -1597.348 where: short stacking energy: -659.921 Base-Backbone interact. energy: -0.033 local terms energy: -701.004622 where: bonds (distance) C4'-P energy: -124.308 bonds (distance) P-C4' energy: -118.626 flat angles C4'-P-C4' energy: -142.240 flat angles P-C4'-P energy: -99.918 tors. eta vs tors. theta energy: -215.913 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2200.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.358158 (E_RNA) where: Base-Base interactions energy: -1524.139 where: short stacking energy: -639.688 Base-Backbone interact. energy: -2.646 local terms energy: -676.573291 where: bonds (distance) C4'-P energy: -112.670 bonds (distance) P-C4' energy: -116.367 flat angles C4'-P-C4' energy: -144.375 flat angles P-C4'-P energy: -100.060 tors. eta vs tors. theta energy: -203.102 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2139.396823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.396823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.831301 (E_RNA) where: Base-Base interactions energy: -1475.316 where: short stacking energy: -616.803 Base-Backbone interact. energy: -5.089 local terms energy: -661.425916 where: bonds (distance) C4'-P energy: -106.029 bonds (distance) P-C4' energy: -110.643 flat angles C4'-P-C4' energy: -138.212 flat angles P-C4'-P energy: -102.853 tors. eta vs tors. theta energy: -203.689 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1995.923789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.923789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.745276 (E_RNA) where: Base-Base interactions energy: -1382.036 where: short stacking energy: -594.183 Base-Backbone interact. energy: -1.214 local terms energy: -619.495008 where: bonds (distance) C4'-P energy: -106.446 bonds (distance) P-C4' energy: -107.586 flat angles C4'-P-C4' energy: -136.684 flat angles P-C4'-P energy: -90.264 tors. eta vs tors. theta energy: -178.515 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1964.051372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.051372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.047346 (E_RNA) where: Base-Base interactions energy: -1334.462 where: short stacking energy: -570.681 Base-Backbone interact. energy: -2.033 local terms energy: -629.551937 where: bonds (distance) C4'-P energy: -109.949 bonds (distance) P-C4' energy: -102.889 flat angles C4'-P-C4' energy: -146.653 flat angles P-C4'-P energy: -82.124 tors. eta vs tors. theta energy: -187.936 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1870.537281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.537281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.488760 (E_RNA) where: Base-Base interactions energy: -1317.415 where: short stacking energy: -534.655 Base-Backbone interact. energy: 2.857 local terms energy: -558.931146 where: bonds (distance) C4'-P energy: -101.189 bonds (distance) P-C4' energy: -105.403 flat angles C4'-P-C4' energy: -122.464 flat angles P-C4'-P energy: -74.437 tors. eta vs tors. theta energy: -155.438 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1744.936289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.936289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.930039 (E_RNA) where: Base-Base interactions energy: -1214.015 where: short stacking energy: -487.239 Base-Backbone interact. energy: 4.356 local terms energy: -538.271173 where: bonds (distance) C4'-P energy: -109.174 bonds (distance) P-C4' energy: -88.226 flat angles C4'-P-C4' energy: -128.970 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -141.845 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1590.608985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.608985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.650657 (E_RNA) where: Base-Base interactions energy: -1088.525 where: short stacking energy: -472.748 Base-Backbone interact. energy: 1.078 local terms energy: -509.203548 where: bonds (distance) C4'-P energy: -92.707 bonds (distance) P-C4' energy: -84.717 flat angles C4'-P-C4' energy: -121.491 flat angles P-C4'-P energy: -77.585 tors. eta vs tors. theta energy: -132.703 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1602.587678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.587678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.759813 (E_RNA) where: Base-Base interactions energy: -1109.166 where: short stacking energy: -473.094 Base-Backbone interact. energy: -1.181 local terms energy: -500.412529 where: bonds (distance) C4'-P energy: -79.710 bonds (distance) P-C4' energy: -101.749 flat angles C4'-P-C4' energy: -119.950 flat angles P-C4'-P energy: -74.823 tors. eta vs tors. theta energy: -124.181 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1463.753036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.753036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.463852 (E_RNA) where: Base-Base interactions energy: -1002.035 where: short stacking energy: -405.735 Base-Backbone interact. energy: -3.020 local terms energy: -465.409330 where: bonds (distance) C4'-P energy: -83.441 bonds (distance) P-C4' energy: -96.679 flat angles C4'-P-C4' energy: -113.743 flat angles P-C4'-P energy: -58.103 tors. eta vs tors. theta energy: -113.444 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2303.278277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.278277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.960849 (E_RNA) where: Base-Base interactions energy: -1599.135 where: short stacking energy: -667.184 Base-Backbone interact. energy: -2.671 local terms energy: -707.155053 where: bonds (distance) C4'-P energy: -123.433 bonds (distance) P-C4' energy: -125.431 flat angles C4'-P-C4' energy: -147.958 flat angles P-C4'-P energy: -96.178 tors. eta vs tors. theta energy: -214.156 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2209.152160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.152160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.677551 (E_RNA) where: Base-Base interactions energy: -1541.754 where: short stacking energy: -635.935 Base-Backbone interact. energy: -4.329 local terms energy: -665.594177 where: bonds (distance) C4'-P energy: -110.736 bonds (distance) P-C4' energy: -105.904 flat angles C4'-P-C4' energy: -144.673 flat angles P-C4'-P energy: -101.940 tors. eta vs tors. theta energy: -202.342 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2151.166551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.166551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.872106 (E_RNA) where: Base-Base interactions energy: -1495.281 where: short stacking energy: -620.021 Base-Backbone interact. energy: -0.348 local terms energy: -658.242222 where: bonds (distance) C4'-P energy: -114.861 bonds (distance) P-C4' energy: -110.756 flat angles C4'-P-C4' energy: -132.954 flat angles P-C4'-P energy: -104.144 tors. eta vs tors. theta energy: -195.527 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: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1993.704849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.704849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.777375 (E_RNA) where: Base-Base interactions energy: -1370.205 where: short stacking energy: -561.436 Base-Backbone interact. energy: -2.642 local terms energy: -630.930602 where: bonds (distance) C4'-P energy: -108.848 bonds (distance) P-C4' energy: -111.717 flat angles C4'-P-C4' energy: -129.556 flat angles P-C4'-P energy: -98.118 tors. eta vs tors. theta energy: -182.691 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1948.366024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.366024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.871270 (E_RNA) where: Base-Base interactions energy: -1355.531 where: short stacking energy: -552.648 Base-Backbone interact. energy: -2.540 local terms energy: -594.800510 where: bonds (distance) C4'-P energy: -106.428 bonds (distance) P-C4' energy: -107.134 flat angles C4'-P-C4' energy: -124.480 flat angles P-C4'-P energy: -90.690 tors. eta vs tors. theta energy: -166.068 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1892.083920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.083920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.993733 (E_RNA) where: Base-Base interactions energy: -1289.603 where: short stacking energy: -562.088 Base-Backbone interact. energy: -2.187 local terms energy: -604.203435 where: bonds (distance) C4'-P energy: -120.608 bonds (distance) P-C4' energy: -107.001 flat angles C4'-P-C4' energy: -120.175 flat angles P-C4'-P energy: -90.748 tors. eta vs tors. theta energy: -165.671 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1753.365818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.365818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.790838 (E_RNA) where: Base-Base interactions energy: -1190.484 where: short stacking energy: -493.000 Base-Backbone interact. energy: -2.105 local terms energy: -563.202348 where: bonds (distance) C4'-P energy: -113.866 bonds (distance) P-C4' energy: -109.015 flat angles C4'-P-C4' energy: -114.318 flat angles P-C4'-P energy: -77.948 tors. eta vs tors. theta energy: -148.056 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1628.495037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.495037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.350122 (E_RNA) where: Base-Base interactions energy: -1117.301 where: short stacking energy: -448.019 Base-Backbone interact. energy: -2.040 local terms energy: -515.008387 where: bonds (distance) C4'-P energy: -92.486 bonds (distance) P-C4' energy: -105.016 flat angles C4'-P-C4' energy: -109.811 flat angles P-C4'-P energy: -78.745 tors. eta vs tors. theta energy: -128.951 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1627.368319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.368319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.231004 (E_RNA) where: Base-Base interactions energy: -1127.425 where: short stacking energy: -458.638 Base-Backbone interact. energy: -3.274 local terms energy: -500.531341 where: bonds (distance) C4'-P energy: -99.788 bonds (distance) P-C4' energy: -99.627 flat angles C4'-P-C4' energy: -99.029 flat angles P-C4'-P energy: -56.891 tors. eta vs tors. theta energy: -145.197 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1458.358547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.358547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.835362 (E_RNA) where: Base-Base interactions energy: -998.077 where: short stacking energy: -404.547 Base-Backbone interact. energy: -3.140 local terms energy: -468.618312 where: bonds (distance) C4'-P energy: -90.249 bonds (distance) P-C4' energy: -114.848 flat angles C4'-P-C4' energy: -97.447 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -111.781 Dist. restrs. and SS energy: 11.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2289.744018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.744018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.867831 (E_RNA) where: Base-Base interactions energy: -1592.392 where: short stacking energy: -677.360 Base-Backbone interact. energy: -3.134 local terms energy: -698.341857 where: bonds (distance) C4'-P energy: -115.449 bonds (distance) P-C4' energy: -126.314 flat angles C4'-P-C4' energy: -143.587 flat angles P-C4'-P energy: -100.343 tors. eta vs tors. theta energy: -212.649 Dist. restrs. and SS energy: 4.124 (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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2231.467883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.467883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.983297 (E_RNA) where: Base-Base interactions energy: -1541.630 where: short stacking energy: -639.667 Base-Backbone interact. energy: -3.114 local terms energy: -690.238743 where: bonds (distance) C4'-P energy: -131.491 bonds (distance) P-C4' energy: -116.700 flat angles C4'-P-C4' energy: -147.917 flat angles P-C4'-P energy: -88.127 tors. eta vs tors. theta energy: -206.004 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2163.506993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.506993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.212126 (E_RNA) where: Base-Base interactions energy: -1501.395 where: short stacking energy: -621.128 Base-Backbone interact. energy: -0.802 local terms energy: -665.015933 where: bonds (distance) C4'-P energy: -111.112 bonds (distance) P-C4' energy: -125.377 flat angles C4'-P-C4' energy: -130.625 flat angles P-C4'-P energy: -100.525 tors. eta vs tors. theta energy: -197.376 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1987.635633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.635633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.731081 (E_RNA) where: Base-Base interactions energy: -1356.587 where: short stacking energy: -566.087 Base-Backbone interact. energy: -1.735 local terms energy: -638.409180 where: bonds (distance) C4'-P energy: -106.460 bonds (distance) P-C4' energy: -125.605 flat angles C4'-P-C4' energy: -130.002 flat angles P-C4'-P energy: -92.421 tors. eta vs tors. theta energy: -183.922 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1947.008766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.008766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.960570 (E_RNA) where: Base-Base interactions energy: -1402.185 where: short stacking energy: -575.436 Base-Backbone interact. energy: -0.432 local terms energy: -546.342973 where: bonds (distance) C4'-P energy: -88.900 bonds (distance) P-C4' energy: -88.923 flat angles C4'-P-C4' energy: -123.282 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -173.725 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1921.336151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.336151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.434247 (E_RNA) where: Base-Base interactions energy: -1351.774 where: short stacking energy: -553.752 Base-Backbone interact. energy: -2.807 local terms energy: -569.853014 where: bonds (distance) C4'-P energy: -91.641 bonds (distance) P-C4' energy: -96.585 flat angles C4'-P-C4' energy: -129.315 flat angles P-C4'-P energy: -84.286 tors. eta vs tors. theta energy: -168.025 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1725.354132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.354132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.570122 (E_RNA) where: Base-Base interactions energy: -1164.636 where: short stacking energy: -483.416 Base-Backbone interact. energy: -3.119 local terms energy: -561.815158 where: bonds (distance) C4'-P energy: -119.585 bonds (distance) P-C4' energy: -88.831 flat angles C4'-P-C4' energy: -122.009 flat angles P-C4'-P energy: -83.895 tors. eta vs tors. theta energy: -147.496 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1609.439847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.439847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.656764 (E_RNA) where: Base-Base interactions energy: -1102.495 where: short stacking energy: -472.992 Base-Backbone interact. energy: -2.082 local terms energy: -508.079342 where: bonds (distance) C4'-P energy: -103.259 bonds (distance) P-C4' energy: -101.177 flat angles C4'-P-C4' energy: -102.818 flat angles P-C4'-P energy: -70.086 tors. eta vs tors. theta energy: -130.740 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1595.133270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.133270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.082073 (E_RNA) where: Base-Base interactions energy: -1107.662 where: short stacking energy: -452.738 Base-Backbone interact. energy: -2.740 local terms energy: -488.679933 where: bonds (distance) C4'-P energy: -90.316 bonds (distance) P-C4' energy: -105.593 flat angles C4'-P-C4' energy: -107.701 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -146.194 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1464.645397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.645397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.970653 (E_RNA) where: Base-Base interactions energy: -993.208 where: short stacking energy: -412.025 Base-Backbone interact. energy: 3.742 local terms energy: -478.505302 where: bonds (distance) C4'-P energy: -112.408 bonds (distance) P-C4' energy: -85.453 flat angles C4'-P-C4' energy: -109.033 flat angles P-C4'-P energy: -59.522 tors. eta vs tors. theta energy: -112.090 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2282.606317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.606317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.178061 (E_RNA) where: Base-Base interactions energy: -1591.342 where: short stacking energy: -657.950 Base-Backbone interact. energy: -3.869 local terms energy: -689.967055 where: bonds (distance) C4'-P energy: -126.058 bonds (distance) P-C4' energy: -116.519 flat angles C4'-P-C4' energy: -133.421 flat angles P-C4'-P energy: -96.711 tors. eta vs tors. theta energy: -217.257 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2182.920916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.920916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.363296 (E_RNA) where: Base-Base interactions energy: -1494.383 where: short stacking energy: -627.358 Base-Backbone interact. energy: -4.822 local terms energy: -688.157770 where: bonds (distance) C4'-P energy: -113.086 bonds (distance) P-C4' energy: -117.400 flat angles C4'-P-C4' energy: -148.370 flat angles P-C4'-P energy: -102.712 tors. eta vs tors. theta energy: -206.590 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2147.050599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.050599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.672732 (E_RNA) where: Base-Base interactions energy: -1493.253 where: short stacking energy: -634.510 Base-Backbone interact. energy: -1.451 local terms energy: -654.969433 where: bonds (distance) C4'-P energy: -111.006 bonds (distance) P-C4' energy: -113.685 flat angles C4'-P-C4' energy: -139.859 flat angles P-C4'-P energy: -87.667 tors. eta vs tors. theta energy: -202.752 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1998.824571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.824571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.418925 (E_RNA) where: Base-Base interactions energy: -1382.472 where: short stacking energy: -568.849 Base-Backbone interact. energy: -0.544 local terms energy: -618.402332 where: bonds (distance) C4'-P energy: -119.153 bonds (distance) P-C4' energy: -111.158 flat angles C4'-P-C4' energy: -137.701 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -175.908 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1900.818124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.818124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.899479 (E_RNA) where: Base-Base interactions energy: -1336.510 where: short stacking energy: -565.564 Base-Backbone interact. energy: 1.717 local terms energy: -574.107099 where: bonds (distance) C4'-P energy: -106.126 bonds (distance) P-C4' energy: -106.034 flat angles C4'-P-C4' energy: -111.329 flat angles P-C4'-P energy: -83.475 tors. eta vs tors. theta energy: -167.142 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1937.062582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.062582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.915053 (E_RNA) where: Base-Base interactions energy: -1359.629 where: short stacking energy: -565.238 Base-Backbone interact. energy: -2.974 local terms energy: -577.311845 where: bonds (distance) C4'-P energy: -75.951 bonds (distance) P-C4' energy: -108.866 flat angles C4'-P-C4' energy: -128.990 flat angles P-C4'-P energy: -85.433 tors. eta vs tors. theta energy: -178.072 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1744.638863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.638863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.575785 (E_RNA) where: Base-Base interactions energy: -1222.426 where: short stacking energy: -534.160 Base-Backbone interact. energy: -0.777 local terms energy: -524.372359 where: bonds (distance) C4'-P energy: -84.426 bonds (distance) P-C4' energy: -89.493 flat angles C4'-P-C4' energy: -124.429 flat angles P-C4'-P energy: -68.067 tors. eta vs tors. theta energy: -157.958 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1683.912322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.912322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.651774 (E_RNA) where: Base-Base interactions energy: -1156.511 where: short stacking energy: -480.530 Base-Backbone interact. energy: -0.338 local terms energy: -529.802032 where: bonds (distance) C4'-P energy: -87.090 bonds (distance) P-C4' energy: -101.945 flat angles C4'-P-C4' energy: -134.377 flat angles P-C4'-P energy: -60.818 tors. eta vs tors. theta energy: -145.573 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1543.087464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.087464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.831639 (E_RNA) where: Base-Base interactions energy: -1059.372 where: short stacking energy: -432.940 Base-Backbone interact. energy: -0.066 local terms energy: -492.392917 where: bonds (distance) C4'-P energy: -101.504 bonds (distance) P-C4' energy: -106.942 flat angles C4'-P-C4' energy: -100.783 flat angles P-C4'-P energy: -71.278 tors. eta vs tors. theta energy: -111.886 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1574.327036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.327036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.123179 (E_RNA) where: Base-Base interactions energy: -1073.886 where: short stacking energy: -445.127 Base-Backbone interact. energy: 0.356 local terms energy: -507.593502 where: bonds (distance) C4'-P energy: -86.788 bonds (distance) P-C4' energy: -110.445 flat angles C4'-P-C4' energy: -108.039 flat angles P-C4'-P energy: -73.324 tors. eta vs tors. theta energy: -128.998 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2285.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.993022 (E_RNA) where: Base-Base interactions energy: -1578.465 where: short stacking energy: -649.519 Base-Backbone interact. energy: 1.477 local terms energy: -716.004814 where: bonds (distance) C4'-P energy: -138.627 bonds (distance) P-C4' energy: -123.246 flat angles C4'-P-C4' energy: -142.114 flat angles P-C4'-P energy: -104.234 tors. eta vs tors. theta energy: -207.783 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2202.372222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.372222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.556379 (E_RNA) where: Base-Base interactions energy: -1533.794 where: short stacking energy: -626.754 Base-Backbone interact. energy: -1.364 local terms energy: -670.398447 where: bonds (distance) C4'-P energy: -120.678 bonds (distance) P-C4' energy: -111.761 flat angles C4'-P-C4' energy: -141.552 flat angles P-C4'-P energy: -92.879 tors. eta vs tors. theta energy: -203.529 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2113.357978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.357978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.522043 (E_RNA) where: Base-Base interactions energy: -1456.114 where: short stacking energy: -609.394 Base-Backbone interact. energy: -0.060 local terms energy: -661.348636 where: bonds (distance) C4'-P energy: -114.389 bonds (distance) P-C4' energy: -119.509 flat angles C4'-P-C4' energy: -135.064 flat angles P-C4'-P energy: -93.845 tors. eta vs tors. theta energy: -198.542 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2030.228663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.228663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.032348 (E_RNA) where: Base-Base interactions energy: -1374.353 where: short stacking energy: -585.874 Base-Backbone interact. energy: -2.181 local terms energy: -656.498241 where: bonds (distance) C4'-P energy: -117.523 bonds (distance) P-C4' energy: -136.292 flat angles C4'-P-C4' energy: -126.967 flat angles P-C4'-P energy: -91.658 tors. eta vs tors. theta energy: -184.058 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1880.949799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.949799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.104925 (E_RNA) where: Base-Base interactions energy: -1321.126 where: short stacking energy: -548.691 Base-Backbone interact. energy: -1.798 local terms energy: -565.181114 where: bonds (distance) C4'-P energy: -107.605 bonds (distance) P-C4' energy: -98.545 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -163.268 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1839.864017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.864017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.387667 (E_RNA) where: Base-Base interactions energy: -1242.884 where: short stacking energy: -523.912 Base-Backbone interact. energy: -1.421 local terms energy: -607.082631 where: bonds (distance) C4'-P energy: -117.719 bonds (distance) P-C4' energy: -90.170 flat angles C4'-P-C4' energy: -135.099 flat angles P-C4'-P energy: -93.309 tors. eta vs tors. theta energy: -170.785 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: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1785.010362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.010362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.020979 (E_RNA) where: Base-Base interactions energy: -1199.570 where: short stacking energy: -499.878 Base-Backbone interact. energy: -1.505 local terms energy: -586.946106 where: bonds (distance) C4'-P energy: -101.919 bonds (distance) P-C4' energy: -104.099 flat angles C4'-P-C4' energy: -116.942 flat angles P-C4'-P energy: -89.155 tors. eta vs tors. theta energy: -174.831 Dist. restrs. and SS energy: 3.011 (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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1643.805466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.805466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.305524 (E_RNA) where: Base-Base interactions energy: -1109.420 where: short stacking energy: -432.100 Base-Backbone interact. energy: -1.359 local terms energy: -536.527153 where: bonds (distance) C4'-P energy: -104.641 bonds (distance) P-C4' energy: -109.162 flat angles C4'-P-C4' energy: -114.768 flat angles P-C4'-P energy: -68.726 tors. eta vs tors. theta energy: -139.230 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1566.131448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.131448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.879720 (E_RNA) where: Base-Base interactions energy: -1047.402 where: short stacking energy: -448.938 Base-Backbone interact. energy: -0.510 local terms energy: -522.967836 where: bonds (distance) C4'-P energy: -95.942 bonds (distance) P-C4' energy: -100.584 flat angles C4'-P-C4' energy: -108.306 flat angles P-C4'-P energy: -83.532 tors. eta vs tors. theta energy: -134.603 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1510.764501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.764501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.702740 (E_RNA) where: Base-Base interactions energy: -1029.055 where: short stacking energy: -405.668 Base-Backbone interact. energy: -5.764 local terms energy: -483.883484 where: bonds (distance) C4'-P energy: -98.662 bonds (distance) P-C4' energy: -97.297 flat angles C4'-P-C4' energy: -103.882 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -119.292 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2282.917215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.917215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.542278 (E_RNA) where: Base-Base interactions energy: -1584.147 where: short stacking energy: -652.460 Base-Backbone interact. energy: -3.609 local terms energy: -702.786743 where: bonds (distance) C4'-P energy: -129.722 bonds (distance) P-C4' energy: -123.283 flat angles C4'-P-C4' energy: -142.723 flat angles P-C4'-P energy: -92.347 tors. eta vs tors. theta energy: -214.713 Dist. restrs. and SS energy: 7.625 (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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2190.888934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.888934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.155944 (E_RNA) where: Base-Base interactions energy: -1505.045 where: short stacking energy: -628.298 Base-Backbone interact. energy: -3.373 local terms energy: -686.737550 where: bonds (distance) C4'-P energy: -121.622 bonds (distance) P-C4' energy: -125.066 flat angles C4'-P-C4' energy: -136.438 flat angles P-C4'-P energy: -97.210 tors. eta vs tors. theta energy: -206.401 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2121.379120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.379120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.018250 (E_RNA) where: Base-Base interactions energy: -1456.885 where: short stacking energy: -618.435 Base-Backbone interact. energy: -1.691 local terms energy: -665.442209 where: bonds (distance) C4'-P energy: -119.155 bonds (distance) P-C4' energy: -122.099 flat angles C4'-P-C4' energy: -131.306 flat angles P-C4'-P energy: -92.633 tors. eta vs tors. theta energy: -200.249 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2016.965814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.965814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.736157 (E_RNA) where: Base-Base interactions energy: -1387.321 where: short stacking energy: -580.684 Base-Backbone interact. energy: -3.172 local terms energy: -629.243200 where: bonds (distance) C4'-P energy: -117.999 bonds (distance) P-C4' energy: -108.759 flat angles C4'-P-C4' energy: -137.953 flat angles P-C4'-P energy: -80.637 tors. eta vs tors. theta energy: -183.895 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1903.854551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.854551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.293585 (E_RNA) where: Base-Base interactions energy: -1309.911 where: short stacking energy: -544.006 Base-Backbone interact. energy: -2.968 local terms energy: -593.414210 where: bonds (distance) C4'-P energy: -110.190 bonds (distance) P-C4' energy: -110.512 flat angles C4'-P-C4' energy: -128.821 flat angles P-C4'-P energy: -71.855 tors. eta vs tors. theta energy: -172.036 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1866.298145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.298145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.498210 (E_RNA) where: Base-Base interactions energy: -1285.141 where: short stacking energy: -520.658 Base-Backbone interact. energy: -2.685 local terms energy: -587.671958 where: bonds (distance) C4'-P energy: -98.988 bonds (distance) P-C4' energy: -106.732 flat angles C4'-P-C4' energy: -138.336 flat angles P-C4'-P energy: -82.846 tors. eta vs tors. theta energy: -160.771 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1757.619959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.619959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.522208 (E_RNA) where: Base-Base interactions energy: -1205.475 where: short stacking energy: -512.767 Base-Backbone interact. energy: -1.869 local terms energy: -553.177528 where: bonds (distance) C4'-P energy: -86.416 bonds (distance) P-C4' energy: -97.532 flat angles C4'-P-C4' energy: -126.547 flat angles P-C4'-P energy: -90.027 tors. eta vs tors. theta energy: -152.656 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1673.295182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.295182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.811229 (E_RNA) where: Base-Base interactions energy: -1154.817 where: short stacking energy: -472.578 Base-Backbone interact. energy: -2.580 local terms energy: -519.413656 where: bonds (distance) C4'-P energy: -103.508 bonds (distance) P-C4' energy: -93.068 flat angles C4'-P-C4' energy: -106.508 flat angles P-C4'-P energy: -66.304 tors. eta vs tors. theta energy: -150.025 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1588.691473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.691473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.969132 (E_RNA) where: Base-Base interactions energy: -1081.832 where: short stacking energy: -444.509 Base-Backbone interact. energy: -0.842 local terms energy: -510.295062 where: bonds (distance) C4'-P energy: -105.640 bonds (distance) P-C4' energy: -121.596 flat angles C4'-P-C4' energy: -106.642 flat angles P-C4'-P energy: -45.958 tors. eta vs tors. theta energy: -130.459 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1515.839388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.839388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.673008 (E_RNA) where: Base-Base interactions energy: -1021.540 where: short stacking energy: -443.112 Base-Backbone interact. energy: -1.418 local terms energy: -497.715345 where: bonds (distance) C4'-P energy: -83.249 bonds (distance) P-C4' energy: -93.735 flat angles C4'-P-C4' energy: -116.757 flat angles P-C4'-P energy: -63.796 tors. eta vs tors. theta energy: -140.179 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2266.922070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.922070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.344330 (E_RNA) where: Base-Base interactions energy: -1570.818 where: short stacking energy: -658.931 Base-Backbone interact. energy: -2.140 local terms energy: -698.386837 where: bonds (distance) C4'-P energy: -115.681 bonds (distance) P-C4' energy: -114.417 flat angles C4'-P-C4' energy: -151.193 flat angles P-C4'-P energy: -103.857 tors. eta vs tors. theta energy: -213.238 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2157.523410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.523410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.260955 (E_RNA) where: Base-Base interactions energy: -1482.932 where: short stacking energy: -613.528 Base-Backbone interact. energy: -1.217 local terms energy: -677.112211 where: bonds (distance) C4'-P energy: -127.681 bonds (distance) P-C4' energy: -122.984 flat angles C4'-P-C4' energy: -136.428 flat angles P-C4'-P energy: -95.256 tors. eta vs tors. theta energy: -194.764 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2136.999024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.999024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.808853 (E_RNA) where: Base-Base interactions energy: -1485.643 where: short stacking energy: -633.140 Base-Backbone interact. energy: -3.543 local terms energy: -651.622967 where: bonds (distance) C4'-P energy: -101.966 bonds (distance) P-C4' energy: -123.306 flat angles C4'-P-C4' energy: -131.532 flat angles P-C4'-P energy: -92.801 tors. eta vs tors. theta energy: -202.018 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1977.760682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.760682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.119319 (E_RNA) where: Base-Base interactions energy: -1354.898 where: short stacking energy: -577.117 Base-Backbone interact. energy: -2.959 local terms energy: -622.263204 where: bonds (distance) C4'-P energy: -105.677 bonds (distance) P-C4' energy: -129.887 flat angles C4'-P-C4' energy: -131.860 flat angles P-C4'-P energy: -82.476 tors. eta vs tors. theta energy: -172.363 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1905.145661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.145661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.128862 (E_RNA) where: Base-Base interactions energy: -1330.832 where: short stacking energy: -556.844 Base-Backbone interact. energy: 0.336 local terms energy: -581.633112 where: bonds (distance) C4'-P energy: -101.999 bonds (distance) P-C4' energy: -103.163 flat angles C4'-P-C4' energy: -127.888 flat angles P-C4'-P energy: -77.809 tors. eta vs tors. theta energy: -170.775 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1865.147881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.147881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.755765 (E_RNA) where: Base-Base interactions energy: -1279.558 where: short stacking energy: -526.306 Base-Backbone interact. energy: -0.684 local terms energy: -588.513623 where: bonds (distance) C4'-P energy: -94.541 bonds (distance) P-C4' energy: -100.496 flat angles C4'-P-C4' energy: -132.731 flat angles P-C4'-P energy: -96.697 tors. eta vs tors. theta energy: -164.048 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1739.357622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.357622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.181435 (E_RNA) where: Base-Base interactions energy: -1175.526 where: short stacking energy: -470.881 Base-Backbone interact. energy: 1.099 local terms energy: -567.754340 where: bonds (distance) C4'-P energy: -92.665 bonds (distance) P-C4' energy: -120.953 flat angles C4'-P-C4' energy: -123.184 flat angles P-C4'-P energy: -78.139 tors. eta vs tors. theta energy: -152.814 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1736.951235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.951235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.579763 (E_RNA) where: Base-Base interactions energy: -1182.442 where: short stacking energy: -504.275 Base-Backbone interact. energy: -1.627 local terms energy: -556.511203 where: bonds (distance) C4'-P energy: -93.117 bonds (distance) P-C4' energy: -106.328 flat angles C4'-P-C4' energy: -117.401 flat angles P-C4'-P energy: -75.915 tors. eta vs tors. theta energy: -163.750 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1642.750449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.750449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.611952 (E_RNA) where: Base-Base interactions energy: -1075.668 where: short stacking energy: -435.310 Base-Backbone interact. energy: 3.323 local terms energy: -572.266597 where: bonds (distance) C4'-P energy: -95.036 bonds (distance) P-C4' energy: -126.328 flat angles C4'-P-C4' energy: -130.673 flat angles P-C4'-P energy: -73.909 tors. eta vs tors. theta energy: -146.321 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1507.183334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.183334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.975332 (E_RNA) where: Base-Base interactions energy: -1056.206 where: short stacking energy: -439.856 Base-Backbone interact. energy: 3.610 local terms energy: -460.378961 where: bonds (distance) C4'-P energy: -83.524 bonds (distance) P-C4' energy: -110.790 flat angles C4'-P-C4' energy: -77.806 flat angles P-C4'-P energy: -66.066 tors. eta vs tors. theta energy: -122.194 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2273.679939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.679939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.513651 (E_RNA) where: Base-Base interactions energy: -1585.030 where: short stacking energy: -637.352 Base-Backbone interact. energy: -3.075 local terms energy: -687.409152 where: bonds (distance) C4'-P energy: -117.794 bonds (distance) P-C4' energy: -120.266 flat angles C4'-P-C4' energy: -148.476 flat angles P-C4'-P energy: -93.068 tors. eta vs tors. theta energy: -207.805 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2173.192809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.192809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.105025 (E_RNA) where: Base-Base interactions energy: -1489.433 where: short stacking energy: -626.962 Base-Backbone interact. energy: 0.290 local terms energy: -686.962180 where: bonds (distance) C4'-P energy: -133.211 bonds (distance) P-C4' energy: -122.626 flat angles C4'-P-C4' energy: -140.585 flat angles P-C4'-P energy: -85.680 tors. eta vs tors. theta energy: -204.860 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2101.901652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.901652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.628240 (E_RNA) where: Base-Base interactions energy: -1489.013 where: short stacking energy: -627.957 Base-Backbone interact. energy: -2.522 local terms energy: -612.093573 where: bonds (distance) C4'-P energy: -94.883 bonds (distance) P-C4' energy: -109.171 flat angles C4'-P-C4' energy: -123.308 flat angles P-C4'-P energy: -82.500 tors. eta vs tors. theta energy: -202.233 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2001.439322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.439322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.973336 (E_RNA) where: Base-Base interactions energy: -1388.365 where: short stacking energy: -570.234 Base-Backbone interact. energy: -0.145 local terms energy: -621.463025 where: bonds (distance) C4'-P energy: -107.256 bonds (distance) P-C4' energy: -126.535 flat angles C4'-P-C4' energy: -126.137 flat angles P-C4'-P energy: -87.545 tors. eta vs tors. theta energy: -173.991 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1971.691139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.691139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.829038 (E_RNA) where: Base-Base interactions energy: -1363.741 where: short stacking energy: -569.914 Base-Backbone interact. energy: -2.520 local terms energy: -608.567795 where: bonds (distance) C4'-P energy: -112.568 bonds (distance) P-C4' energy: -119.955 flat angles C4'-P-C4' energy: -129.135 flat angles P-C4'-P energy: -80.716 tors. eta vs tors. theta energy: -166.193 Dist. restrs. and SS energy: 3.138 (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: 229 Temperature: 1.150000 Total energy: -1782.422022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.422022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.798067 (E_RNA) where: Base-Base interactions energy: -1241.546 where: short stacking energy: -510.123 Base-Backbone interact. energy: -0.193 local terms energy: -544.059061 where: bonds (distance) C4'-P energy: -89.620 bonds (distance) P-C4' energy: -108.463 flat angles C4'-P-C4' energy: -128.062 flat angles P-C4'-P energy: -71.638 tors. eta vs tors. theta energy: -146.276 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1798.696320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.696320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.044851 (E_RNA) where: Base-Base interactions energy: -1253.706 where: short stacking energy: -520.468 Base-Backbone interact. energy: -2.220 local terms energy: -547.118894 where: bonds (distance) C4'-P energy: -79.322 bonds (distance) P-C4' energy: -122.115 flat angles C4'-P-C4' energy: -112.843 flat angles P-C4'-P energy: -73.988 tors. eta vs tors. theta energy: -158.851 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1749.808111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.808111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.856526 (E_RNA) where: Base-Base interactions energy: -1170.605 where: short stacking energy: -490.775 Base-Backbone interact. energy: -2.534 local terms energy: -579.717464 where: bonds (distance) C4'-P energy: -119.117 bonds (distance) P-C4' energy: -108.959 flat angles C4'-P-C4' energy: -129.506 flat angles P-C4'-P energy: -75.830 tors. eta vs tors. theta energy: -146.305 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1571.380288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.380288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.656484 (E_RNA) where: Base-Base interactions energy: -1077.322 where: short stacking energy: -448.696 Base-Backbone interact. energy: -1.497 local terms energy: -500.836914 where: bonds (distance) C4'-P energy: -84.853 bonds (distance) P-C4' energy: -107.462 flat angles C4'-P-C4' energy: -100.086 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -126.141 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1473.405701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.405701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.328327 (E_RNA) where: Base-Base interactions energy: -990.677 where: short stacking energy: -407.770 Base-Backbone interact. energy: -0.948 local terms energy: -489.704033 where: bonds (distance) C4'-P energy: -105.804 bonds (distance) P-C4' energy: -106.536 flat angles C4'-P-C4' energy: -111.121 flat angles P-C4'-P energy: -54.927 tors. eta vs tors. theta energy: -111.316 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2258.197639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.197639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.570564 (E_RNA) where: Base-Base interactions energy: -1562.709 where: short stacking energy: -662.733 Base-Backbone interact. energy: -2.210 local terms energy: -695.652154 where: bonds (distance) C4'-P energy: -120.437 bonds (distance) P-C4' energy: -124.286 flat angles C4'-P-C4' energy: -152.307 flat angles P-C4'-P energy: -98.497 tors. eta vs tors. theta energy: -200.125 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2205.037074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.037074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.494950 (E_RNA) where: Base-Base interactions energy: -1515.449 where: short stacking energy: -621.702 Base-Backbone interact. energy: -1.216 local terms energy: -691.829443 where: bonds (distance) C4'-P energy: -111.361 bonds (distance) P-C4' energy: -124.240 flat angles C4'-P-C4' energy: -147.285 flat angles P-C4'-P energy: -95.669 tors. eta vs tors. theta energy: -213.275 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2139.507587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.507587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.497601 (E_RNA) where: Base-Base interactions energy: -1482.775 where: short stacking energy: -614.258 Base-Backbone interact. energy: 0.625 local terms energy: -660.348171 where: bonds (distance) C4'-P energy: -107.165 bonds (distance) P-C4' energy: -127.612 flat angles C4'-P-C4' energy: -139.568 flat angles P-C4'-P energy: -80.351 tors. eta vs tors. theta energy: -205.653 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1992.010284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.010284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.743177 (E_RNA) where: Base-Base interactions energy: -1390.555 where: short stacking energy: -568.734 Base-Backbone interact. energy: -4.243 local terms energy: -606.945662 where: bonds (distance) C4'-P energy: -117.619 bonds (distance) P-C4' energy: -105.896 flat angles C4'-P-C4' energy: -127.618 flat angles P-C4'-P energy: -78.445 tors. eta vs tors. theta energy: -177.368 Dist. restrs. and SS energy: 9.733 (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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1947.516809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.516809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.261088 (E_RNA) where: Base-Base interactions energy: -1324.466 where: short stacking energy: -540.080 Base-Backbone interact. energy: -1.430 local terms energy: -624.365035 where: bonds (distance) C4'-P energy: -117.347 bonds (distance) P-C4' energy: -119.626 flat angles C4'-P-C4' energy: -144.890 flat angles P-C4'-P energy: -81.547 tors. eta vs tors. theta energy: -160.956 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1806.196230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.289424 (E_RNA) where: Base-Base interactions energy: -1226.220 where: short stacking energy: -516.838 Base-Backbone interact. energy: -0.252 local terms energy: -582.817304 where: bonds (distance) C4'-P energy: -107.603 bonds (distance) P-C4' energy: -98.914 flat angles C4'-P-C4' energy: -137.514 flat angles P-C4'-P energy: -79.526 tors. eta vs tors. theta energy: -159.261 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1794.762727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.762727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.558374 (E_RNA) where: Base-Base interactions energy: -1217.715 where: short stacking energy: -501.889 Base-Backbone interact. energy: -3.388 local terms energy: -577.454868 where: bonds (distance) C4'-P energy: -105.050 bonds (distance) P-C4' energy: -125.399 flat angles C4'-P-C4' energy: -129.097 flat angles P-C4'-P energy: -71.641 tors. eta vs tors. theta energy: -146.267 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1680.958740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.958740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.152880 (E_RNA) where: Base-Base interactions energy: -1144.750 where: short stacking energy: -479.934 Base-Backbone interact. energy: -2.942 local terms energy: -537.460763 where: bonds (distance) C4'-P energy: -102.535 bonds (distance) P-C4' energy: -103.219 flat angles C4'-P-C4' energy: -107.308 flat angles P-C4'-P energy: -77.972 tors. eta vs tors. theta energy: -146.426 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1528.998610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.998610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.058861 (E_RNA) where: Base-Base interactions energy: -1046.706 where: short stacking energy: -431.916 Base-Backbone interact. energy: -3.092 local terms energy: -488.260172 where: bonds (distance) C4'-P energy: -87.139 bonds (distance) P-C4' energy: -95.726 flat angles C4'-P-C4' energy: -108.286 flat angles P-C4'-P energy: -66.708 tors. eta vs tors. theta energy: -130.401 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1516.017516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.017516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.323292 (E_RNA) where: Base-Base interactions energy: -1043.800 where: short stacking energy: -433.340 Base-Backbone interact. energy: 0.931 local terms energy: -476.454948 where: bonds (distance) C4'-P energy: -96.037 bonds (distance) P-C4' energy: -88.757 flat angles C4'-P-C4' energy: -104.453 flat angles P-C4'-P energy: -56.400 tors. eta vs tors. theta energy: -130.808 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2282.025676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.025676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.819360 (E_RNA) where: Base-Base interactions energy: -1586.380 where: short stacking energy: -643.031 Base-Backbone interact. energy: 0.343 local terms energy: -698.782299 where: bonds (distance) C4'-P energy: -129.767 bonds (distance) P-C4' energy: -126.407 flat angles C4'-P-C4' energy: -141.102 flat angles P-C4'-P energy: -94.578 tors. eta vs tors. theta energy: -206.928 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2192.824305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.824305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.769533 (E_RNA) where: Base-Base interactions energy: -1525.340 where: short stacking energy: -611.851 Base-Backbone interact. energy: 0.082 local terms energy: -670.511192 where: bonds (distance) C4'-P energy: -110.182 bonds (distance) P-C4' energy: -121.646 flat angles C4'-P-C4' energy: -135.604 flat angles P-C4'-P energy: -95.533 tors. eta vs tors. theta energy: -207.547 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2119.073885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.073885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.153216 (E_RNA) where: Base-Base interactions energy: -1469.938 where: short stacking energy: -639.878 Base-Backbone interact. energy: -0.788 local terms energy: -652.427183 where: bonds (distance) C4'-P energy: -109.378 bonds (distance) P-C4' energy: -104.657 flat angles C4'-P-C4' energy: -143.615 flat angles P-C4'-P energy: -91.568 tors. eta vs tors. theta energy: -203.209 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1960.833910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.833910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.170602 (E_RNA) where: Base-Base interactions energy: -1330.694 where: short stacking energy: -556.602 Base-Backbone interact. energy: -2.300 local terms energy: -632.176911 where: bonds (distance) C4'-P energy: -110.709 bonds (distance) P-C4' energy: -129.349 flat angles C4'-P-C4' energy: -135.458 flat angles P-C4'-P energy: -84.464 tors. eta vs tors. theta energy: -172.197 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1946.562360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.562360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.288191 (E_RNA) where: Base-Base interactions energy: -1339.332 where: short stacking energy: -546.087 Base-Backbone interact. energy: 0.276 local terms energy: -609.232343 where: bonds (distance) C4'-P energy: -112.363 bonds (distance) P-C4' energy: -106.690 flat angles C4'-P-C4' energy: -138.114 flat angles P-C4'-P energy: -90.196 tors. eta vs tors. theta energy: -161.870 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1887.818692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.818692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.277958 (E_RNA) where: Base-Base interactions energy: -1306.921 where: short stacking energy: -545.070 Base-Backbone interact. energy: -1.013 local terms energy: -584.343417 where: bonds (distance) C4'-P energy: -105.664 bonds (distance) P-C4' energy: -101.812 flat angles C4'-P-C4' energy: -123.876 flat angles P-C4'-P energy: -79.493 tors. eta vs tors. theta energy: -173.499 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1747.950481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.950481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.488436 (E_RNA) where: Base-Base interactions energy: -1221.547 where: short stacking energy: -492.316 Base-Backbone interact. energy: 2.618 local terms energy: -532.558883 where: bonds (distance) C4'-P energy: -100.845 bonds (distance) P-C4' energy: -78.727 flat angles C4'-P-C4' energy: -116.596 flat angles P-C4'-P energy: -80.516 tors. eta vs tors. theta energy: -155.876 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1673.846416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.846416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.128505 (E_RNA) where: Base-Base interactions energy: -1142.703 where: short stacking energy: -464.642 Base-Backbone interact. energy: 3.308 local terms energy: -537.733965 where: bonds (distance) C4'-P energy: -95.089 bonds (distance) P-C4' energy: -102.363 flat angles C4'-P-C4' energy: -115.803 flat angles P-C4'-P energy: -87.062 tors. eta vs tors. theta energy: -137.418 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1570.489728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.489728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.453030 (E_RNA) where: Base-Base interactions energy: -1081.454 where: short stacking energy: -467.490 Base-Backbone interact. energy: -0.591 local terms energy: -494.407622 where: bonds (distance) C4'-P energy: -103.910 bonds (distance) P-C4' energy: -91.771 flat angles C4'-P-C4' energy: -106.945 flat angles P-C4'-P energy: -58.016 tors. eta vs tors. theta energy: -133.765 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1546.747440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.747440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.082415 (E_RNA) where: Base-Base interactions energy: -1046.454 where: short stacking energy: -440.382 Base-Backbone interact. energy: -0.762 local terms energy: -501.865569 where: bonds (distance) C4'-P energy: -99.955 bonds (distance) P-C4' energy: -90.594 flat angles C4'-P-C4' energy: -105.616 flat angles P-C4'-P energy: -80.577 tors. eta vs tors. theta energy: -125.123 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2313.567796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.567796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.457208 (E_RNA) where: Base-Base interactions energy: -1600.369 where: short stacking energy: -655.573 Base-Backbone interact. energy: -4.229 local terms energy: -710.858916 where: bonds (distance) C4'-P energy: -119.783 bonds (distance) P-C4' energy: -123.497 flat angles C4'-P-C4' energy: -151.525 flat angles P-C4'-P energy: -105.722 tors. eta vs tors. theta energy: -210.332 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2191.448469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.448469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.648256 (E_RNA) where: Base-Base interactions energy: -1507.451 where: short stacking energy: -615.209 Base-Backbone interact. energy: -2.972 local terms energy: -683.224595 where: bonds (distance) C4'-P energy: -119.777 bonds (distance) P-C4' energy: -126.379 flat angles C4'-P-C4' energy: -143.366 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -201.699 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2111.893610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.893610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.946582 (E_RNA) where: Base-Base interactions energy: -1468.089 where: short stacking energy: -596.600 Base-Backbone interact. energy: 2.196 local terms energy: -650.054067 where: bonds (distance) C4'-P energy: -123.456 bonds (distance) P-C4' energy: -119.276 flat angles C4'-P-C4' energy: -131.940 flat angles P-C4'-P energy: -78.336 tors. eta vs tors. theta energy: -197.046 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1972.485581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.485581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.607502 (E_RNA) where: Base-Base interactions energy: -1378.991 where: short stacking energy: -548.125 Base-Backbone interact. energy: -3.171 local terms energy: -596.444933 where: bonds (distance) C4'-P energy: -108.536 bonds (distance) P-C4' energy: -105.096 flat angles C4'-P-C4' energy: -132.017 flat angles P-C4'-P energy: -80.310 tors. eta vs tors. theta energy: -170.486 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1940.075438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.075438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.429108 (E_RNA) where: Base-Base interactions energy: -1323.200 where: short stacking energy: -533.827 Base-Backbone interact. energy: 0.384 local terms energy: -619.613878 where: bonds (distance) C4'-P energy: -102.164 bonds (distance) P-C4' energy: -124.246 flat angles C4'-P-C4' energy: -128.998 flat angles P-C4'-P energy: -90.079 tors. eta vs tors. theta energy: -174.127 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1881.477228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.477228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.968976 (E_RNA) where: Base-Base interactions energy: -1296.761 where: short stacking energy: -551.019 Base-Backbone interact. energy: 3.527 local terms energy: -593.734213 where: bonds (distance) C4'-P energy: -108.994 bonds (distance) P-C4' energy: -108.598 flat angles C4'-P-C4' energy: -124.259 flat angles P-C4'-P energy: -73.312 tors. eta vs tors. theta energy: -178.572 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1718.260687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.260687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.462160 (E_RNA) where: Base-Base interactions energy: -1203.868 where: short stacking energy: -509.565 Base-Backbone interact. energy: -0.625 local terms energy: -514.968683 where: bonds (distance) C4'-P energy: -95.811 bonds (distance) P-C4' energy: -77.193 flat angles C4'-P-C4' energy: -115.299 flat angles P-C4'-P energy: -73.546 tors. eta vs tors. theta energy: -153.121 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1703.542863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.542863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.718438 (E_RNA) where: Base-Base interactions energy: -1208.099 where: short stacking energy: -497.489 Base-Backbone interact. energy: 0.785 local terms energy: -501.404876 where: bonds (distance) C4'-P energy: -86.612 bonds (distance) P-C4' energy: -90.028 flat angles C4'-P-C4' energy: -118.139 flat angles P-C4'-P energy: -64.055 tors. eta vs tors. theta energy: -142.571 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1548.428278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.428278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.023654 (E_RNA) where: Base-Base interactions energy: -1062.421 where: short stacking energy: -444.302 Base-Backbone interact. energy: -0.134 local terms energy: -489.468092 where: bonds (distance) C4'-P energy: -86.295 bonds (distance) P-C4' energy: -90.024 flat angles C4'-P-C4' energy: -121.874 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -123.659 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1495.205793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.205793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.870596 (E_RNA) where: Base-Base interactions energy: -1006.644 where: short stacking energy: -417.506 Base-Backbone interact. energy: 4.644 local terms energy: -497.869886 where: bonds (distance) C4'-P energy: -110.123 bonds (distance) P-C4' energy: -87.737 flat angles C4'-P-C4' energy: -119.841 flat angles P-C4'-P energy: -56.787 tors. eta vs tors. theta energy: -123.382 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2309.383715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.383715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.107658 (E_RNA) where: Base-Base interactions energy: -1575.272 where: short stacking energy: -646.995 Base-Backbone interact. energy: 0.851 local terms energy: -736.687137 where: bonds (distance) C4'-P energy: -130.629 bonds (distance) P-C4' energy: -124.004 flat angles C4'-P-C4' energy: -152.970 flat angles P-C4'-P energy: -114.387 tors. eta vs tors. theta energy: -214.699 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2163.702029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.702029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.009135 (E_RNA) where: Base-Base interactions energy: -1493.044 where: short stacking energy: -635.609 Base-Backbone interact. energy: -2.066 local terms energy: -671.898941 where: bonds (distance) C4'-P energy: -111.635 bonds (distance) P-C4' energy: -118.640 flat angles C4'-P-C4' energy: -150.493 flat angles P-C4'-P energy: -84.174 tors. eta vs tors. theta energy: -206.958 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2136.999234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.999234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.682747 (E_RNA) where: Base-Base interactions energy: -1479.658 where: short stacking energy: -627.261 Base-Backbone interact. energy: 1.607 local terms energy: -662.631802 where: bonds (distance) C4'-P energy: -117.236 bonds (distance) P-C4' energy: -127.553 flat angles C4'-P-C4' energy: -130.284 flat angles P-C4'-P energy: -93.910 tors. eta vs tors. theta energy: -193.648 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1999.906126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.906126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.657265 (E_RNA) where: Base-Base interactions energy: -1368.751 where: short stacking energy: -568.693 Base-Backbone interact. energy: -3.605 local terms energy: -635.301746 where: bonds (distance) C4'-P energy: -118.546 bonds (distance) P-C4' energy: -114.638 flat angles C4'-P-C4' energy: -136.376 flat angles P-C4'-P energy: -86.709 tors. eta vs tors. theta energy: -179.033 Dist. restrs. and SS energy: 7.751 (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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1920.769847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.769847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.536840 (E_RNA) where: Base-Base interactions energy: -1333.488 where: short stacking energy: -557.827 Base-Backbone interact. energy: -2.936 local terms energy: -587.113082 where: bonds (distance) C4'-P energy: -99.556 bonds (distance) P-C4' energy: -100.067 flat angles C4'-P-C4' energy: -125.131 flat angles P-C4'-P energy: -94.179 tors. eta vs tors. theta energy: -168.180 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1913.440139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.440139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.483538 (E_RNA) where: Base-Base interactions energy: -1321.263 where: short stacking energy: -549.869 Base-Backbone interact. energy: -2.563 local terms energy: -591.657933 where: bonds (distance) C4'-P energy: -106.787 bonds (distance) P-C4' energy: -104.907 flat angles C4'-P-C4' energy: -112.267 flat angles P-C4'-P energy: -81.837 tors. eta vs tors. theta energy: -185.859 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1751.541451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.541451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.155321 (E_RNA) where: Base-Base interactions energy: -1214.497 where: short stacking energy: -495.170 Base-Backbone interact. energy: -3.636 local terms energy: -538.022487 where: bonds (distance) C4'-P energy: -98.293 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -122.659 flat angles P-C4'-P energy: -79.510 tors. eta vs tors. theta energy: -151.048 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1699.894148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.894148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.355266 (E_RNA) where: Base-Base interactions energy: -1162.921 where: short stacking energy: -487.469 Base-Backbone interact. energy: -0.918 local terms energy: -539.516216 where: bonds (distance) C4'-P energy: -99.079 bonds (distance) P-C4' energy: -101.930 flat angles C4'-P-C4' energy: -125.340 flat angles P-C4'-P energy: -68.986 tors. eta vs tors. theta energy: -144.181 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1583.783563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.783563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.373802 (E_RNA) where: Base-Base interactions energy: -1043.971 where: short stacking energy: -458.903 Base-Backbone interact. energy: -2.894 local terms energy: -541.508149 where: bonds (distance) C4'-P energy: -103.518 bonds (distance) P-C4' energy: -98.614 flat angles C4'-P-C4' energy: -121.199 flat angles P-C4'-P energy: -81.105 tors. eta vs tors. theta energy: -137.073 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1431.740408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.740408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.371779 (E_RNA) where: Base-Base interactions energy: -966.449 where: short stacking energy: -381.290 Base-Backbone interact. energy: -0.878 local terms energy: -475.045534 where: bonds (distance) C4'-P energy: -93.437 bonds (distance) P-C4' energy: -96.982 flat angles C4'-P-C4' energy: -116.955 flat angles P-C4'-P energy: -70.480 tors. eta vs tors. theta energy: -97.191 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: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2303.956773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.956773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.147830 (E_RNA) where: Base-Base interactions energy: -1601.135 where: short stacking energy: -661.950 Base-Backbone interact. energy: -3.055 local terms energy: -701.957282 where: bonds (distance) C4'-P energy: -118.462 bonds (distance) P-C4' energy: -138.487 flat angles C4'-P-C4' energy: -145.463 flat angles P-C4'-P energy: -90.362 tors. eta vs tors. theta energy: -209.184 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2196.769358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.769358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.524018 (E_RNA) where: Base-Base interactions energy: -1533.188 where: short stacking energy: -635.744 Base-Backbone interact. energy: -0.687 local terms energy: -665.648382 where: bonds (distance) C4'-P energy: -109.572 bonds (distance) P-C4' energy: -125.248 flat angles C4'-P-C4' energy: -137.072 flat angles P-C4'-P energy: -90.503 tors. eta vs tors. theta energy: -203.255 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2116.020508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.020508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.055691 (E_RNA) where: Base-Base interactions energy: -1472.415 where: short stacking energy: -613.454 Base-Backbone interact. energy: -1.590 local terms energy: -644.050684 where: bonds (distance) C4'-P energy: -108.193 bonds (distance) P-C4' energy: -113.061 flat angles C4'-P-C4' energy: -140.332 flat angles P-C4'-P energy: -85.633 tors. eta vs tors. theta energy: -196.832 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1961.525841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.525841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.917546 (E_RNA) where: Base-Base interactions energy: -1342.418 where: short stacking energy: -553.058 Base-Backbone interact. energy: 0.839 local terms energy: -629.338746 where: bonds (distance) C4'-P energy: -110.482 bonds (distance) P-C4' energy: -116.373 flat angles C4'-P-C4' energy: -143.221 flat angles P-C4'-P energy: -89.356 tors. eta vs tors. theta energy: -169.908 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1980.385082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.385082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.006883 (E_RNA) where: Base-Base interactions energy: -1363.423 where: short stacking energy: -568.129 Base-Backbone interact. energy: -0.826 local terms energy: -618.758055 where: bonds (distance) C4'-P energy: -106.330 bonds (distance) P-C4' energy: -115.119 flat angles C4'-P-C4' energy: -135.817 flat angles P-C4'-P energy: -84.282 tors. eta vs tors. theta energy: -177.209 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1916.319875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.319875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.157390 (E_RNA) where: Base-Base interactions energy: -1312.398 where: short stacking energy: -538.191 Base-Backbone interact. energy: 2.030 local terms energy: -608.790197 where: bonds (distance) C4'-P energy: -114.038 bonds (distance) P-C4' energy: -110.494 flat angles C4'-P-C4' energy: -122.417 flat angles P-C4'-P energy: -94.381 tors. eta vs tors. theta energy: -167.459 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1745.474258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.474258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.296874 (E_RNA) where: Base-Base interactions energy: -1214.924 where: short stacking energy: -490.286 Base-Backbone interact. energy: -2.042 local terms energy: -530.330735 where: bonds (distance) C4'-P energy: -107.045 bonds (distance) P-C4' energy: -85.788 flat angles C4'-P-C4' energy: -120.932 flat angles P-C4'-P energy: -71.569 tors. eta vs tors. theta energy: -144.997 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1679.584217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.584217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.910580 (E_RNA) where: Base-Base interactions energy: -1135.966 where: short stacking energy: -481.511 Base-Backbone interact. energy: -3.421 local terms energy: -542.523208 where: bonds (distance) C4'-P energy: -103.814 bonds (distance) P-C4' energy: -113.368 flat angles C4'-P-C4' energy: -108.614 flat angles P-C4'-P energy: -77.000 tors. eta vs tors. theta energy: -139.727 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1545.234708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.234708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.197338 (E_RNA) where: Base-Base interactions energy: -1070.645 where: short stacking energy: -437.655 Base-Backbone interact. energy: -0.478 local terms energy: -481.073866 where: bonds (distance) C4'-P energy: -106.586 bonds (distance) P-C4' energy: -82.253 flat angles C4'-P-C4' energy: -87.748 flat angles P-C4'-P energy: -80.371 tors. eta vs tors. theta energy: -124.116 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1519.438711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.438711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.790284 (E_RNA) where: Base-Base interactions energy: -1025.029 where: short stacking energy: -418.641 Base-Backbone interact. energy: -0.146 local terms energy: -496.615813 where: bonds (distance) C4'-P energy: -98.558 bonds (distance) P-C4' energy: -87.020 flat angles C4'-P-C4' energy: -113.202 flat angles P-C4'-P energy: -68.673 tors. eta vs tors. theta energy: -129.162 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2300.363855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.363855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.605987 (E_RNA) where: Base-Base interactions energy: -1579.263 where: short stacking energy: -654.146 Base-Backbone interact. energy: 0.701 local terms energy: -724.043559 where: bonds (distance) C4'-P energy: -125.336 bonds (distance) P-C4' energy: -133.300 flat angles C4'-P-C4' energy: -153.826 flat angles P-C4'-P energy: -106.373 tors. eta vs tors. theta energy: -205.208 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2208.663009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.663009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.395782 (E_RNA) where: Base-Base interactions energy: -1533.383 where: short stacking energy: -656.398 Base-Backbone interact. energy: -1.349 local terms energy: -676.663436 where: bonds (distance) C4'-P energy: -119.591 bonds (distance) P-C4' energy: -108.452 flat angles C4'-P-C4' energy: -141.244 flat angles P-C4'-P energy: -98.831 tors. eta vs tors. theta energy: -208.546 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2137.284101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.284101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.510327 (E_RNA) where: Base-Base interactions energy: -1468.317 where: short stacking energy: -596.902 Base-Backbone interact. energy: 0.423 local terms energy: -672.617075 where: bonds (distance) C4'-P energy: -111.121 bonds (distance) P-C4' energy: -128.562 flat angles C4'-P-C4' energy: -135.641 flat angles P-C4'-P energy: -98.709 tors. eta vs tors. theta energy: -198.584 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2018.189639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.189639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.246774 (E_RNA) where: Base-Base interactions energy: -1391.345 where: short stacking energy: -545.007 Base-Backbone interact. energy: 0.016 local terms energy: -628.917378 where: bonds (distance) C4'-P energy: -119.901 bonds (distance) P-C4' energy: -106.762 flat angles C4'-P-C4' energy: -139.012 flat angles P-C4'-P energy: -82.105 tors. eta vs tors. theta energy: -181.138 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1896.651476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.651476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.907266 (E_RNA) where: Base-Base interactions energy: -1284.542 where: short stacking energy: -517.873 Base-Backbone interact. energy: -1.787 local terms energy: -620.577953 where: bonds (distance) C4'-P energy: -113.494 bonds (distance) P-C4' energy: -116.485 flat angles C4'-P-C4' energy: -125.786 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -165.047 Dist. restrs. and SS energy: 10.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1876.314932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.314932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.642596 (E_RNA) where: Base-Base interactions energy: -1309.020 where: short stacking energy: -557.221 Base-Backbone interact. energy: 0.311 local terms energy: -569.933811 where: bonds (distance) C4'-P energy: -108.605 bonds (distance) P-C4' energy: -95.487 flat angles C4'-P-C4' energy: -123.669 flat angles P-C4'-P energy: -69.125 tors. eta vs tors. theta energy: -173.048 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1712.413337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.413337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.139936 (E_RNA) where: Base-Base interactions energy: -1188.894 where: short stacking energy: -503.807 Base-Backbone interact. energy: 3.241 local terms energy: -529.486927 where: bonds (distance) C4'-P energy: -92.778 bonds (distance) P-C4' energy: -109.025 flat angles C4'-P-C4' energy: -122.479 flat angles P-C4'-P energy: -60.526 tors. eta vs tors. theta energy: -144.678 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1672.488376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.488376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.815761 (E_RNA) where: Base-Base interactions energy: -1158.893 where: short stacking energy: -460.935 Base-Backbone interact. energy: -3.334 local terms energy: -514.588667 where: bonds (distance) C4'-P energy: -76.133 bonds (distance) P-C4' energy: -107.394 flat angles C4'-P-C4' energy: -107.781 flat angles P-C4'-P energy: -79.834 tors. eta vs tors. theta energy: -143.447 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1607.617031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.617031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.861515 (E_RNA) where: Base-Base interactions energy: -1102.373 where: short stacking energy: -470.773 Base-Backbone interact. energy: -0.881 local terms energy: -507.607151 where: bonds (distance) C4'-P energy: -92.599 bonds (distance) P-C4' energy: -93.388 flat angles C4'-P-C4' energy: -117.133 flat angles P-C4'-P energy: -72.569 tors. eta vs tors. theta energy: -131.918 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1513.679107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.679107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.948307 (E_RNA) where: Base-Base interactions energy: -1014.852 where: short stacking energy: -426.985 Base-Backbone interact. energy: 0.400 local terms energy: -511.496764 where: bonds (distance) C4'-P energy: -93.279 bonds (distance) P-C4' energy: -119.220 flat angles C4'-P-C4' energy: -99.266 flat angles P-C4'-P energy: -71.610 tors. eta vs tors. theta energy: -128.122 Dist. restrs. and SS energy: 12.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2287.101938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.101938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.952542 (E_RNA) where: Base-Base interactions energy: -1590.206 where: short stacking energy: -665.770 Base-Backbone interact. energy: -0.556 local terms energy: -699.190348 where: bonds (distance) C4'-P energy: -123.424 bonds (distance) P-C4' energy: -114.051 flat angles C4'-P-C4' energy: -148.857 flat angles P-C4'-P energy: -97.965 tors. eta vs tors. theta energy: -214.893 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2208.738570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.738570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.295038 (E_RNA) where: Base-Base interactions energy: -1532.451 where: short stacking energy: -659.967 Base-Backbone interact. energy: -2.316 local terms energy: -676.527497 where: bonds (distance) C4'-P energy: -101.376 bonds (distance) P-C4' energy: -125.340 flat angles C4'-P-C4' energy: -152.229 flat angles P-C4'-P energy: -89.836 tors. eta vs tors. theta energy: -207.747 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2115.720454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.720454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.336423 (E_RNA) where: Base-Base interactions energy: -1490.544 where: short stacking energy: -615.766 Base-Backbone interact. energy: -1.102 local terms energy: -627.690397 where: bonds (distance) C4'-P energy: -122.627 bonds (distance) P-C4' energy: -96.412 flat angles C4'-P-C4' energy: -129.691 flat angles P-C4'-P energy: -91.326 tors. eta vs tors. theta energy: -187.634 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2011.424415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.424415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.360570 (E_RNA) where: Base-Base interactions energy: -1377.119 where: short stacking energy: -577.757 Base-Backbone interact. energy: -0.802 local terms energy: -636.439554 where: bonds (distance) C4'-P energy: -110.812 bonds (distance) P-C4' energy: -118.056 flat angles C4'-P-C4' energy: -130.944 flat angles P-C4'-P energy: -87.357 tors. eta vs tors. theta energy: -189.270 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1874.678489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.678489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.851688 (E_RNA) where: Base-Base interactions energy: -1305.792 where: short stacking energy: -554.735 Base-Backbone interact. energy: -2.000 local terms energy: -575.060411 where: bonds (distance) C4'-P energy: -97.095 bonds (distance) P-C4' energy: -109.914 flat angles C4'-P-C4' energy: -119.912 flat angles P-C4'-P energy: -80.399 tors. eta vs tors. theta energy: -167.741 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1904.568265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.568265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.476554 (E_RNA) where: Base-Base interactions energy: -1320.434 where: short stacking energy: -553.735 Base-Backbone interact. energy: -1.273 local terms energy: -585.768821 where: bonds (distance) C4'-P energy: -91.127 bonds (distance) P-C4' energy: -106.952 flat angles C4'-P-C4' energy: -133.499 flat angles P-C4'-P energy: -84.004 tors. eta vs tors. theta energy: -170.186 Dist. restrs. and SS energy: 2.908 (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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1742.707048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.707048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.902478 (E_RNA) where: Base-Base interactions energy: -1176.080 where: short stacking energy: -508.083 Base-Backbone interact. energy: -2.413 local terms energy: -568.408713 where: bonds (distance) C4'-P energy: -98.237 bonds (distance) P-C4' energy: -110.020 flat angles C4'-P-C4' energy: -126.122 flat angles P-C4'-P energy: -79.093 tors. eta vs tors. theta energy: -154.938 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1707.844916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.844916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.801429 (E_RNA) where: Base-Base interactions energy: -1194.870 where: short stacking energy: -466.577 Base-Backbone interact. energy: -2.082 local terms energy: -513.848970 where: bonds (distance) C4'-P energy: -81.952 bonds (distance) P-C4' energy: -96.178 flat angles C4'-P-C4' energy: -114.708 flat angles P-C4'-P energy: -84.555 tors. eta vs tors. theta energy: -136.456 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1554.789270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.789270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.322692 (E_RNA) where: Base-Base interactions energy: -1067.367 where: short stacking energy: -445.239 Base-Backbone interact. energy: -1.065 local terms energy: -490.891274 where: bonds (distance) C4'-P energy: -81.003 bonds (distance) P-C4' energy: -86.909 flat angles C4'-P-C4' energy: -118.551 flat angles P-C4'-P energy: -69.036 tors. eta vs tors. theta energy: -135.393 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1555.255602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.255602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.472608 (E_RNA) where: Base-Base interactions energy: -1076.696 where: short stacking energy: -431.820 Base-Backbone interact. energy: -1.683 local terms energy: -480.092954 where: bonds (distance) C4'-P energy: -104.123 bonds (distance) P-C4' energy: -84.807 flat angles C4'-P-C4' energy: -103.159 flat angles P-C4'-P energy: -66.791 tors. eta vs tors. theta energy: -121.213 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2305.161781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.161781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.720750 (E_RNA) where: Base-Base interactions energy: -1582.854 where: short stacking energy: -663.293 Base-Backbone interact. energy: -2.087 local terms energy: -721.779752 where: bonds (distance) C4'-P energy: -124.901 bonds (distance) P-C4' energy: -131.808 flat angles C4'-P-C4' energy: -157.040 flat angles P-C4'-P energy: -96.576 tors. eta vs tors. theta energy: -211.454 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2214.071102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.071102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.887647 (E_RNA) where: Base-Base interactions energy: -1505.287 where: short stacking energy: -629.359 Base-Backbone interact. energy: -3.266 local terms energy: -709.334767 where: bonds (distance) C4'-P energy: -121.016 bonds (distance) P-C4' energy: -126.772 flat angles C4'-P-C4' energy: -144.575 flat angles P-C4'-P energy: -106.840 tors. eta vs tors. theta energy: -210.132 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2131.327930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.327930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.104740 (E_RNA) where: Base-Base interactions energy: -1502.826 where: short stacking energy: -631.913 Base-Backbone interact. energy: 5.318 local terms energy: -636.597224 where: bonds (distance) C4'-P energy: -103.110 bonds (distance) P-C4' energy: -114.103 flat angles C4'-P-C4' energy: -129.676 flat angles P-C4'-P energy: -98.136 tors. eta vs tors. theta energy: -191.572 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1998.916210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.916210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.392013 (E_RNA) where: Base-Base interactions energy: -1387.853 where: short stacking energy: -563.446 Base-Backbone interact. energy: -0.045 local terms energy: -614.493468 where: bonds (distance) C4'-P energy: -109.264 bonds (distance) P-C4' energy: -106.196 flat angles C4'-P-C4' energy: -138.509 flat angles P-C4'-P energy: -76.215 tors. eta vs tors. theta energy: -184.309 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1873.699987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.699987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.756964 (E_RNA) where: Base-Base interactions energy: -1310.646 where: short stacking energy: -555.552 Base-Backbone interact. energy: 10.601 local terms energy: -583.712153 where: bonds (distance) C4'-P energy: -104.985 bonds (distance) P-C4' energy: -119.826 flat angles C4'-P-C4' energy: -112.858 flat angles P-C4'-P energy: -86.727 tors. eta vs tors. theta energy: -159.316 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1891.800260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.800260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.389128 (E_RNA) where: Base-Base interactions energy: -1307.647 where: short stacking energy: -542.217 Base-Backbone interact. energy: 1.043 local terms energy: -588.784683 where: bonds (distance) C4'-P energy: -117.593 bonds (distance) P-C4' energy: -100.215 flat angles C4'-P-C4' energy: -119.073 flat angles P-C4'-P energy: -74.188 tors. eta vs tors. theta energy: -177.717 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1724.020866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.020866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.617752 (E_RNA) where: Base-Base interactions energy: -1174.432 where: short stacking energy: -493.147 Base-Backbone interact. energy: -0.231 local terms energy: -553.954626 where: bonds (distance) C4'-P energy: -97.627 bonds (distance) P-C4' energy: -107.992 flat angles C4'-P-C4' energy: -128.621 flat angles P-C4'-P energy: -83.349 tors. eta vs tors. theta energy: -136.366 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1747.593053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.593053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.771773 (E_RNA) where: Base-Base interactions energy: -1165.915 where: short stacking energy: -501.461 Base-Backbone interact. energy: -3.356 local terms energy: -582.499977 where: bonds (distance) C4'-P energy: -99.601 bonds (distance) P-C4' energy: -129.521 flat angles C4'-P-C4' energy: -125.458 flat angles P-C4'-P energy: -71.805 tors. eta vs tors. theta energy: -156.115 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1546.349870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.349870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.061471 (E_RNA) where: Base-Base interactions energy: -1034.017 where: short stacking energy: -436.290 Base-Backbone interact. energy: 0.749 local terms energy: -518.792649 where: bonds (distance) C4'-P energy: -105.775 bonds (distance) P-C4' energy: -101.474 flat angles C4'-P-C4' energy: -120.909 flat angles P-C4'-P energy: -60.969 tors. eta vs tors. theta energy: -129.666 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1459.204807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.204807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.720557 (E_RNA) where: Base-Base interactions energy: -996.008 where: short stacking energy: -388.551 Base-Backbone interact. energy: 4.074 local terms energy: -476.786295 where: bonds (distance) C4'-P energy: -107.456 bonds (distance) P-C4' energy: -86.945 flat angles C4'-P-C4' energy: -107.009 flat angles P-C4'-P energy: -63.862 tors. eta vs tors. theta energy: -111.515 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2289.227733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.227733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.177383 (E_RNA) where: Base-Base interactions energy: -1586.457 where: short stacking energy: -660.723 Base-Backbone interact. energy: -1.534 local terms energy: -703.186251 where: bonds (distance) C4'-P energy: -116.948 bonds (distance) P-C4' energy: -133.584 flat angles C4'-P-C4' energy: -143.096 flat angles P-C4'-P energy: -111.479 tors. eta vs tors. theta energy: -198.079 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2204.534977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.534977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.584818 (E_RNA) where: Base-Base interactions energy: -1519.717 where: short stacking energy: -657.065 Base-Backbone interact. energy: -0.856 local terms energy: -688.011645 where: bonds (distance) C4'-P energy: -115.229 bonds (distance) P-C4' energy: -132.161 flat angles C4'-P-C4' energy: -136.661 flat angles P-C4'-P energy: -94.983 tors. eta vs tors. theta energy: -208.977 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2147.080365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.532166 (E_RNA) where: Base-Base interactions energy: -1482.913 where: short stacking energy: -634.884 Base-Backbone interact. energy: 0.309 local terms energy: -667.928261 where: bonds (distance) C4'-P energy: -118.491 bonds (distance) P-C4' energy: -114.628 flat angles C4'-P-C4' energy: -144.610 flat angles P-C4'-P energy: -94.738 tors. eta vs tors. theta energy: -195.461 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2000.070406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.070406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.798445 (E_RNA) where: Base-Base interactions energy: -1351.718 where: short stacking energy: -560.753 Base-Backbone interact. energy: 0.312 local terms energy: -651.392386 where: bonds (distance) C4'-P energy: -118.297 bonds (distance) P-C4' energy: -115.745 flat angles C4'-P-C4' energy: -134.475 flat angles P-C4'-P energy: -95.666 tors. eta vs tors. theta energy: -187.209 Dist. restrs. and SS energy: 2.728 (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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1946.561045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.561045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.818796 (E_RNA) where: Base-Base interactions energy: -1329.459 where: short stacking energy: -559.391 Base-Backbone interact. energy: -1.060 local terms energy: -620.298998 where: bonds (distance) C4'-P energy: -122.436 bonds (distance) P-C4' energy: -107.105 flat angles C4'-P-C4' energy: -124.916 flat angles P-C4'-P energy: -92.788 tors. eta vs tors. theta energy: -173.053 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1856.653944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.653944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.620884 (E_RNA) where: Base-Base interactions energy: -1286.418 where: short stacking energy: -542.850 Base-Backbone interact. energy: 1.169 local terms energy: -580.371636 where: bonds (distance) C4'-P energy: -113.051 bonds (distance) P-C4' energy: -103.164 flat angles C4'-P-C4' energy: -126.270 flat angles P-C4'-P energy: -71.057 tors. eta vs tors. theta energy: -166.830 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1757.438025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.438025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.950606 (E_RNA) where: Base-Base interactions energy: -1203.022 where: short stacking energy: -481.243 Base-Backbone interact. energy: -1.373 local terms energy: -555.555314 where: bonds (distance) C4'-P energy: -114.876 bonds (distance) P-C4' energy: -100.528 flat angles C4'-P-C4' energy: -117.011 flat angles P-C4'-P energy: -82.221 tors. eta vs tors. theta energy: -140.919 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1707.117212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.117212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.365838 (E_RNA) where: Base-Base interactions energy: -1147.411 where: short stacking energy: -489.711 Base-Backbone interact. energy: -1.296 local terms energy: -562.658705 where: bonds (distance) C4'-P energy: -94.479 bonds (distance) P-C4' energy: -100.671 flat angles C4'-P-C4' energy: -118.856 flat angles P-C4'-P energy: -99.098 tors. eta vs tors. theta energy: -149.555 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1553.664607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.664607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.388757 (E_RNA) where: Base-Base interactions energy: -1036.045 where: short stacking energy: -416.080 Base-Backbone interact. energy: 0.320 local terms energy: -524.663798 where: bonds (distance) C4'-P energy: -96.587 bonds (distance) P-C4' energy: -98.188 flat angles C4'-P-C4' energy: -126.888 flat angles P-C4'-P energy: -76.136 tors. eta vs tors. theta energy: -126.865 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1439.404424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.404424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.723423 (E_RNA) where: Base-Base interactions energy: -959.736 where: short stacking energy: -393.089 Base-Backbone interact. energy: -1.750 local terms energy: -485.236809 where: bonds (distance) C4'-P energy: -90.515 bonds (distance) P-C4' energy: -104.127 flat angles C4'-P-C4' energy: -118.416 flat angles P-C4'-P energy: -71.344 tors. eta vs tors. theta energy: -100.835 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2281.515650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.515650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.356646 (E_RNA) where: Base-Base interactions energy: -1573.117 where: short stacking energy: -638.782 Base-Backbone interact. energy: -3.969 local terms energy: -710.270049 where: bonds (distance) C4'-P energy: -115.793 bonds (distance) P-C4' energy: -122.007 flat angles C4'-P-C4' energy: -147.033 flat angles P-C4'-P energy: -107.368 tors. eta vs tors. theta energy: -218.068 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2160.771132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.771132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.008598 (E_RNA) where: Base-Base interactions energy: -1490.023 where: short stacking energy: -618.527 Base-Backbone interact. energy: -1.092 local terms energy: -672.893476 where: bonds (distance) C4'-P energy: -117.869 bonds (distance) P-C4' energy: -132.161 flat angles C4'-P-C4' energy: -131.816 flat angles P-C4'-P energy: -91.604 tors. eta vs tors. theta energy: -199.443 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2113.356653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.356653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.185832 (E_RNA) where: Base-Base interactions energy: -1445.842 where: short stacking energy: -620.098 Base-Backbone interact. energy: -1.996 local terms energy: -670.348605 where: bonds (distance) C4'-P energy: -109.458 bonds (distance) P-C4' energy: -139.934 flat angles C4'-P-C4' energy: -137.363 flat angles P-C4'-P energy: -79.834 tors. eta vs tors. theta energy: -203.759 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2030.024978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.024978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.869917 (E_RNA) where: Base-Base interactions energy: -1387.245 where: short stacking energy: -574.275 Base-Backbone interact. energy: -2.613 local terms energy: -643.012023 where: bonds (distance) C4'-P energy: -118.100 bonds (distance) P-C4' energy: -118.950 flat angles C4'-P-C4' energy: -129.684 flat angles P-C4'-P energy: -87.574 tors. eta vs tors. theta energy: -188.704 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1908.182590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.182590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.966227 (E_RNA) where: Base-Base interactions energy: -1313.733 where: short stacking energy: -534.582 Base-Backbone interact. energy: 0.333 local terms energy: -597.565866 where: bonds (distance) C4'-P energy: -97.299 bonds (distance) P-C4' energy: -119.315 flat angles C4'-P-C4' energy: -138.195 flat angles P-C4'-P energy: -82.411 tors. eta vs tors. theta energy: -160.346 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1833.875911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.875911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.612131 (E_RNA) where: Base-Base interactions energy: -1291.323 where: short stacking energy: -535.180 Base-Backbone interact. energy: -0.315 local terms energy: -550.973967 where: bonds (distance) C4'-P energy: -96.187 bonds (distance) P-C4' energy: -102.487 flat angles C4'-P-C4' energy: -127.975 flat angles P-C4'-P energy: -57.354 tors. eta vs tors. theta energy: -166.970 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1783.707450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.707450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.312637 (E_RNA) where: Base-Base interactions energy: -1244.016 where: short stacking energy: -520.543 Base-Backbone interact. energy: -4.892 local terms energy: -538.404923 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -95.366 flat angles C4'-P-C4' energy: -114.937 flat angles P-C4'-P energy: -71.170 tors. eta vs tors. theta energy: -150.181 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1704.880098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.880098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.544707 (E_RNA) where: Base-Base interactions energy: -1159.655 where: short stacking energy: -461.896 Base-Backbone interact. energy: -2.268 local terms energy: -546.621522 where: bonds (distance) C4'-P energy: -106.581 bonds (distance) P-C4' energy: -100.570 flat angles C4'-P-C4' energy: -111.384 flat angles P-C4'-P energy: -79.474 tors. eta vs tors. theta energy: -148.613 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1545.238040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.238040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.750770 (E_RNA) where: Base-Base interactions energy: -1044.521 where: short stacking energy: -439.250 Base-Backbone interact. energy: -0.597 local terms energy: -502.632798 where: bonds (distance) C4'-P energy: -101.475 bonds (distance) P-C4' energy: -105.051 flat angles C4'-P-C4' energy: -105.060 flat angles P-C4'-P energy: -69.051 tors. eta vs tors. theta energy: -121.997 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1495.581610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.581610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.409994 (E_RNA) where: Base-Base interactions energy: -998.825 where: short stacking energy: -404.289 Base-Backbone interact. energy: 3.578 local terms energy: -505.163243 where: bonds (distance) C4'-P energy: -99.895 bonds (distance) P-C4' energy: -100.561 flat angles C4'-P-C4' energy: -107.827 flat angles P-C4'-P energy: -76.482 tors. eta vs tors. theta energy: -120.398 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2300.202438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.202438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.915121 (E_RNA) where: Base-Base interactions energy: -1588.545 where: short stacking energy: -659.457 Base-Backbone interact. energy: -0.096 local terms energy: -714.273256 where: bonds (distance) C4'-P energy: -131.847 bonds (distance) P-C4' energy: -128.833 flat angles C4'-P-C4' energy: -137.256 flat angles P-C4'-P energy: -103.522 tors. eta vs tors. theta energy: -212.815 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2205.864954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.864954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.461131 (E_RNA) where: Base-Base interactions energy: -1515.966 where: short stacking energy: -643.256 Base-Backbone interact. energy: 0.117 local terms energy: -692.612116 where: bonds (distance) C4'-P energy: -118.283 bonds (distance) P-C4' energy: -129.900 flat angles C4'-P-C4' energy: -150.455 flat angles P-C4'-P energy: -84.224 tors. eta vs tors. theta energy: -209.751 Dist. restrs. and SS energy: 2.596 (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: 240 Temperature: 1.000000 Total energy: -2124.702848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.702848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.917548 (E_RNA) where: Base-Base interactions energy: -1459.068 where: short stacking energy: -609.351 Base-Backbone interact. energy: -2.380 local terms energy: -666.469658 where: bonds (distance) C4'-P energy: -119.802 bonds (distance) P-C4' energy: -123.830 flat angles C4'-P-C4' energy: -147.322 flat angles P-C4'-P energy: -86.857 tors. eta vs tors. theta energy: -188.659 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2040.600237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.600237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.666936 (E_RNA) where: Base-Base interactions energy: -1415.916 where: short stacking energy: -573.103 Base-Backbone interact. energy: 6.213 local terms energy: -631.964080 where: bonds (distance) C4'-P energy: -100.205 bonds (distance) P-C4' energy: -115.769 flat angles C4'-P-C4' energy: -127.641 flat angles P-C4'-P energy: -96.900 tors. eta vs tors. theta energy: -191.449 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1916.200154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.200154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.000462 (E_RNA) where: Base-Base interactions energy: -1341.559 where: short stacking energy: -547.198 Base-Backbone interact. energy: 1.310 local terms energy: -587.750942 where: bonds (distance) C4'-P energy: -110.910 bonds (distance) P-C4' energy: -91.089 flat angles C4'-P-C4' energy: -134.789 flat angles P-C4'-P energy: -68.421 tors. eta vs tors. theta energy: -182.543 Dist. restrs. and SS energy: 11.800 (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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1854.816686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.816686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.281867 (E_RNA) where: Base-Base interactions energy: -1270.942 where: short stacking energy: -530.586 Base-Backbone interact. energy: 1.042 local terms energy: -588.381369 where: bonds (distance) C4'-P energy: -115.332 bonds (distance) P-C4' energy: -104.194 flat angles C4'-P-C4' energy: -129.702 flat angles P-C4'-P energy: -84.758 tors. eta vs tors. theta energy: -154.395 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1798.034716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.489256 (E_RNA) where: Base-Base interactions energy: -1235.063 where: short stacking energy: -540.582 Base-Backbone interact. energy: -3.467 local terms energy: -563.959384 where: bonds (distance) C4'-P energy: -95.809 bonds (distance) P-C4' energy: -91.231 flat angles C4'-P-C4' energy: -132.033 flat angles P-C4'-P energy: -85.794 tors. eta vs tors. theta energy: -159.092 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1776.209525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.209525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.106621 (E_RNA) where: Base-Base interactions energy: -1226.294 where: short stacking energy: -527.939 Base-Backbone interact. energy: -0.364 local terms energy: -554.449434 where: bonds (distance) C4'-P energy: -104.143 bonds (distance) P-C4' energy: -89.267 flat angles C4'-P-C4' energy: -122.090 flat angles P-C4'-P energy: -81.597 tors. eta vs tors. theta energy: -157.353 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1621.661907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.661907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.150724 (E_RNA) where: Base-Base interactions energy: -1118.972 where: short stacking energy: -461.751 Base-Backbone interact. energy: -3.936 local terms energy: -503.242796 where: bonds (distance) C4'-P energy: -88.602 bonds (distance) P-C4' energy: -91.097 flat angles C4'-P-C4' energy: -119.448 flat angles P-C4'-P energy: -63.622 tors. eta vs tors. theta energy: -140.474 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1519.215753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.215753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.163371 (E_RNA) where: Base-Base interactions energy: -1031.745 where: short stacking energy: -417.351 Base-Backbone interact. energy: -1.176 local terms energy: -491.242627 where: bonds (distance) C4'-P energy: -102.328 bonds (distance) P-C4' energy: -79.646 flat angles C4'-P-C4' energy: -107.901 flat angles P-C4'-P energy: -71.743 tors. eta vs tors. theta energy: -129.624 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2293.792669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.792669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.413718 (E_RNA) where: Base-Base interactions energy: -1582.091 where: short stacking energy: -652.365 Base-Backbone interact. energy: -0.127 local terms energy: -714.196607 where: bonds (distance) C4'-P energy: -132.201 bonds (distance) P-C4' energy: -125.454 flat angles C4'-P-C4' energy: -147.920 flat angles P-C4'-P energy: -96.200 tors. eta vs tors. theta energy: -212.422 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2191.979923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.979923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.831568 (E_RNA) where: Base-Base interactions energy: -1496.245 where: short stacking energy: -648.092 Base-Backbone interact. energy: -1.130 local terms energy: -697.455778 where: bonds (distance) C4'-P energy: -121.117 bonds (distance) P-C4' energy: -127.067 flat angles C4'-P-C4' energy: -152.725 flat angles P-C4'-P energy: -86.298 tors. eta vs tors. theta energy: -210.249 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2142.054159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.054159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.923711 (E_RNA) where: Base-Base interactions energy: -1464.402 where: short stacking energy: -620.167 Base-Backbone interact. energy: -2.211 local terms energy: -678.310203 where: bonds (distance) C4'-P energy: -121.371 bonds (distance) P-C4' energy: -130.461 flat angles C4'-P-C4' energy: -129.065 flat angles P-C4'-P energy: -94.699 tors. eta vs tors. theta energy: -202.714 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2078.668257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.668257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.126462 (E_RNA) where: Base-Base interactions energy: -1442.776 where: short stacking energy: -603.469 Base-Backbone interact. energy: -2.005 local terms energy: -637.345794 where: bonds (distance) C4'-P energy: -115.432 bonds (distance) P-C4' energy: -102.444 flat angles C4'-P-C4' energy: -129.543 flat angles P-C4'-P energy: -101.743 tors. eta vs tors. theta energy: -188.183 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1896.874497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.874497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.423071 (E_RNA) where: Base-Base interactions energy: -1296.320 where: short stacking energy: -583.687 Base-Backbone interact. energy: -2.434 local terms energy: -614.669344 where: bonds (distance) C4'-P energy: -95.810 bonds (distance) P-C4' energy: -115.817 flat angles C4'-P-C4' energy: -125.720 flat angles P-C4'-P energy: -98.220 tors. eta vs tors. theta energy: -179.102 Dist. restrs. and SS energy: 16.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1879.507101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.507101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.636394 (E_RNA) where: Base-Base interactions energy: -1290.552 where: short stacking energy: -523.702 Base-Backbone interact. energy: -2.366 local terms energy: -590.718241 where: bonds (distance) C4'-P energy: -114.106 bonds (distance) P-C4' energy: -111.626 flat angles C4'-P-C4' energy: -115.663 flat angles P-C4'-P energy: -81.209 tors. eta vs tors. theta energy: -168.114 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1783.906143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.906143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.406683 (E_RNA) where: Base-Base interactions energy: -1226.677 where: short stacking energy: -523.774 Base-Backbone interact. energy: -1.349 local terms energy: -559.381265 where: bonds (distance) C4'-P energy: -98.880 bonds (distance) P-C4' energy: -106.966 flat angles C4'-P-C4' energy: -105.939 flat angles P-C4'-P energy: -83.824 tors. eta vs tors. theta energy: -163.772 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1749.566427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.566427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.270564 (E_RNA) where: Base-Base interactions energy: -1214.807 where: short stacking energy: -507.134 Base-Backbone interact. energy: -1.455 local terms energy: -535.008550 where: bonds (distance) C4'-P energy: -87.178 bonds (distance) P-C4' energy: -86.969 flat angles C4'-P-C4' energy: -124.911 flat angles P-C4'-P energy: -74.105 tors. eta vs tors. theta energy: -161.846 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1606.200037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.200037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.869737 (E_RNA) where: Base-Base interactions energy: -1069.732 where: short stacking energy: -446.258 Base-Backbone interact. energy: 2.970 local terms energy: -545.108102 where: bonds (distance) C4'-P energy: -97.924 bonds (distance) P-C4' energy: -108.970 flat angles C4'-P-C4' energy: -129.248 flat angles P-C4'-P energy: -74.297 tors. eta vs tors. theta energy: -134.670 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1448.579513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.579513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.043753 (E_RNA) where: Base-Base interactions energy: -987.350 where: short stacking energy: -428.152 Base-Backbone interact. energy: 2.229 local terms energy: -471.922956 where: bonds (distance) C4'-P energy: -104.557 bonds (distance) P-C4' energy: -69.333 flat angles C4'-P-C4' energy: -106.213 flat angles P-C4'-P energy: -76.073 tors. eta vs tors. theta energy: -115.748 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2293.663261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.663261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.241591 (E_RNA) where: Base-Base interactions energy: -1612.477 where: short stacking energy: -665.653 Base-Backbone interact. energy: 5.375 local terms energy: -688.139067 where: bonds (distance) C4'-P energy: -116.487 bonds (distance) P-C4' energy: -114.661 flat angles C4'-P-C4' energy: -150.610 flat angles P-C4'-P energy: -95.466 tors. eta vs tors. theta energy: -210.916 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2185.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.149025 (E_RNA) where: Base-Base interactions energy: -1481.705 where: short stacking energy: -621.613 Base-Backbone interact. energy: -2.514 local terms energy: -704.930282 where: bonds (distance) C4'-P energy: -135.658 bonds (distance) P-C4' energy: -126.402 flat angles C4'-P-C4' energy: -132.757 flat angles P-C4'-P energy: -101.234 tors. eta vs tors. theta energy: -208.879 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2140.872217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.872217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.181585 (E_RNA) where: Base-Base interactions energy: -1494.294 where: short stacking energy: -635.087 Base-Backbone interact. energy: 0.987 local terms energy: -649.874314 where: bonds (distance) C4'-P energy: -111.197 bonds (distance) P-C4' energy: -112.532 flat angles C4'-P-C4' energy: -134.781 flat angles P-C4'-P energy: -82.970 tors. eta vs tors. theta energy: -208.395 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2060.645342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.645342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.392036 (E_RNA) where: Base-Base interactions energy: -1448.600 where: short stacking energy: -606.528 Base-Backbone interact. energy: 1.314 local terms energy: -616.106776 where: bonds (distance) C4'-P energy: -90.831 bonds (distance) P-C4' energy: -119.168 flat angles C4'-P-C4' energy: -135.421 flat angles P-C4'-P energy: -81.828 tors. eta vs tors. theta energy: -188.860 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1958.464935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.464935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.558611 (E_RNA) where: Base-Base interactions energy: -1353.292 where: short stacking energy: -556.720 Base-Backbone interact. energy: -0.535 local terms energy: -607.730981 where: bonds (distance) C4'-P energy: -116.396 bonds (distance) P-C4' energy: -104.499 flat angles C4'-P-C4' energy: -109.855 flat angles P-C4'-P energy: -85.206 tors. eta vs tors. theta energy: -191.775 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1815.762494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.762494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.182890 (E_RNA) where: Base-Base interactions energy: -1255.801 where: short stacking energy: -494.689 Base-Backbone interact. energy: -0.143 local terms energy: -573.238209 where: bonds (distance) C4'-P energy: -109.017 bonds (distance) P-C4' energy: -119.759 flat angles C4'-P-C4' energy: -116.977 flat angles P-C4'-P energy: -70.782 tors. eta vs tors. theta energy: -156.703 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1837.108713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.108713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.723527 (E_RNA) where: Base-Base interactions energy: -1277.769 where: short stacking energy: -536.581 Base-Backbone interact. energy: 0.308 local terms energy: -564.263135 where: bonds (distance) C4'-P energy: -93.507 bonds (distance) P-C4' energy: -97.746 flat angles C4'-P-C4' energy: -119.366 flat angles P-C4'-P energy: -82.170 tors. eta vs tors. theta energy: -171.474 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1689.924021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.924021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.088409 (E_RNA) where: Base-Base interactions energy: -1164.259 where: short stacking energy: -445.878 Base-Backbone interact. energy: -3.394 local terms energy: -526.435017 where: bonds (distance) C4'-P energy: -83.550 bonds (distance) P-C4' energy: -112.874 flat angles C4'-P-C4' energy: -122.268 flat angles P-C4'-P energy: -64.175 tors. eta vs tors. theta energy: -143.568 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1586.616781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.616781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.266038 (E_RNA) where: Base-Base interactions energy: -1110.866 where: short stacking energy: -447.300 Base-Backbone interact. energy: -2.151 local terms energy: -476.249345 where: bonds (distance) C4'-P energy: -74.895 bonds (distance) P-C4' energy: -109.949 flat angles C4'-P-C4' energy: -98.857 flat angles P-C4'-P energy: -65.310 tors. eta vs tors. theta energy: -127.239 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1461.203048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.203048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.282990 (E_RNA) where: Base-Base interactions energy: -969.562 where: short stacking energy: -398.022 Base-Backbone interact. energy: 7.437 local terms energy: -504.157133 where: bonds (distance) C4'-P energy: -97.467 bonds (distance) P-C4' energy: -101.944 flat angles C4'-P-C4' energy: -121.231 flat angles P-C4'-P energy: -68.790 tors. eta vs tors. theta energy: -114.725 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2283.212659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.212659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.333813 (E_RNA) where: Base-Base interactions energy: -1598.105 where: short stacking energy: -661.395 Base-Backbone interact. energy: 5.851 local terms energy: -694.079683 where: bonds (distance) C4'-P energy: -124.921 bonds (distance) P-C4' energy: -111.975 flat angles C4'-P-C4' energy: -137.296 flat angles P-C4'-P energy: -104.920 tors. eta vs tors. theta energy: -214.968 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2182.556766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.556766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.952649 (E_RNA) where: Base-Base interactions energy: -1480.343 where: short stacking energy: -633.759 Base-Backbone interact. energy: -4.170 local terms energy: -701.439652 where: bonds (distance) C4'-P energy: -115.550 bonds (distance) P-C4' energy: -123.264 flat angles C4'-P-C4' energy: -146.333 flat angles P-C4'-P energy: -109.317 tors. eta vs tors. theta energy: -206.976 Dist. restrs. and SS energy: 3.396 (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: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2120.954425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.954425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.971921 (E_RNA) where: Base-Base interactions energy: -1481.071 where: short stacking energy: -616.460 Base-Backbone interact. energy: -0.824 local terms energy: -642.077271 where: bonds (distance) C4'-P energy: -117.351 bonds (distance) P-C4' energy: -96.770 flat angles C4'-P-C4' energy: -147.813 flat angles P-C4'-P energy: -92.359 tors. eta vs tors. theta energy: -187.784 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2026.087980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.087980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.172809 (E_RNA) where: Base-Base interactions energy: -1390.550 where: short stacking energy: -568.390 Base-Backbone interact. energy: 0.119 local terms energy: -641.741339 where: bonds (distance) C4'-P energy: -106.160 bonds (distance) P-C4' energy: -130.881 flat angles C4'-P-C4' energy: -132.082 flat angles P-C4'-P energy: -81.556 tors. eta vs tors. theta energy: -191.061 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1970.527136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.527136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.768164 (E_RNA) where: Base-Base interactions energy: -1346.919 where: short stacking energy: -555.668 Base-Backbone interact. energy: 1.177 local terms energy: -628.026352 where: bonds (distance) C4'-P energy: -115.416 bonds (distance) P-C4' energy: -108.268 flat angles C4'-P-C4' energy: -137.894 flat angles P-C4'-P energy: -87.037 tors. eta vs tors. theta energy: -179.412 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. 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: 1.150000 Total energy: -1921.778029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.778029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.329821 (E_RNA) where: Base-Base interactions energy: -1337.176 where: short stacking energy: -570.461 Base-Backbone interact. energy: -2.436 local terms energy: -586.717516 where: bonds (distance) C4'-P energy: -97.315 bonds (distance) P-C4' energy: -109.336 flat angles C4'-P-C4' energy: -115.803 flat angles P-C4'-P energy: -88.218 tors. eta vs tors. theta energy: -176.046 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1719.693920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.693920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.487507 (E_RNA) where: Base-Base interactions energy: -1185.694 where: short stacking energy: -514.608 Base-Backbone interact. energy: -2.484 local terms energy: -545.308933 where: bonds (distance) C4'-P energy: -97.077 bonds (distance) P-C4' energy: -97.245 flat angles C4'-P-C4' energy: -124.110 flat angles P-C4'-P energy: -67.589 tors. eta vs tors. theta energy: -159.287 Dist. restrs. and SS energy: 13.794 (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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1775.296659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.296659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.080351 (E_RNA) where: Base-Base interactions energy: -1219.054 where: short stacking energy: -493.367 Base-Backbone interact. energy: 0.010 local terms energy: -560.036280 where: bonds (distance) C4'-P energy: -114.520 bonds (distance) P-C4' energy: -72.523 flat angles C4'-P-C4' energy: -133.947 flat angles P-C4'-P energy: -78.978 tors. eta vs tors. theta energy: -160.069 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1591.425819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.425819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.162560 (E_RNA) where: Base-Base interactions energy: -1055.533 where: short stacking energy: -448.793 Base-Backbone interact. energy: -1.875 local terms energy: -540.754269 where: bonds (distance) C4'-P energy: -102.534 bonds (distance) P-C4' energy: -116.099 flat angles C4'-P-C4' energy: -114.047 flat angles P-C4'-P energy: -79.300 tors. eta vs tors. theta energy: -128.774 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1435.656970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.656970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.195948 (E_RNA) where: Base-Base interactions energy: -1006.406 where: short stacking energy: -397.755 Base-Backbone interact. energy: -3.322 local terms energy: -434.468061 where: bonds (distance) C4'-P energy: -83.196 bonds (distance) P-C4' energy: -102.386 flat angles C4'-P-C4' energy: -87.627 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: -101.689 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2294.441127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.441127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.484380 (E_RNA) where: Base-Base interactions energy: -1609.975 where: short stacking energy: -669.866 Base-Backbone interact. energy: 0.085 local terms energy: -686.593672 where: bonds (distance) C4'-P energy: -114.640 bonds (distance) P-C4' energy: -135.317 flat angles C4'-P-C4' energy: -139.305 flat angles P-C4'-P energy: -83.155 tors. eta vs tors. theta energy: -214.176 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2188.336141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.336141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.609432 (E_RNA) where: Base-Base interactions energy: -1502.954 where: short stacking energy: -636.246 Base-Backbone interact. energy: -4.268 local terms energy: -686.387680 where: bonds (distance) C4'-P energy: -115.536 bonds (distance) P-C4' energy: -118.224 flat angles C4'-P-C4' energy: -146.585 flat angles P-C4'-P energy: -95.171 tors. eta vs tors. theta energy: -210.871 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2106.012492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.012492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.375836 (E_RNA) where: Base-Base interactions energy: -1464.927 where: short stacking energy: -620.395 Base-Backbone interact. energy: 0.240 local terms energy: -643.688369 where: bonds (distance) C4'-P energy: -115.679 bonds (distance) P-C4' energy: -106.768 flat angles C4'-P-C4' energy: -134.384 flat angles P-C4'-P energy: -92.649 tors. eta vs tors. theta energy: -194.208 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2028.957091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.957091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.008720 (E_RNA) where: Base-Base interactions energy: -1400.032 where: short stacking energy: -581.282 Base-Backbone interact. energy: -0.089 local terms energy: -632.888299 where: bonds (distance) C4'-P energy: -115.762 bonds (distance) P-C4' energy: -116.290 flat angles C4'-P-C4' energy: -126.691 flat angles P-C4'-P energy: -89.672 tors. eta vs tors. theta energy: -184.473 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1949.948863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.948863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.058302 (E_RNA) where: Base-Base interactions energy: -1326.970 where: short stacking energy: -558.561 Base-Backbone interact. energy: -3.619 local terms energy: -621.468493 where: bonds (distance) C4'-P energy: -108.765 bonds (distance) P-C4' energy: -108.127 flat angles C4'-P-C4' energy: -135.947 flat angles P-C4'-P energy: -84.432 tors. eta vs tors. theta energy: -184.197 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1867.961245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.961245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.224121 (E_RNA) where: Base-Base interactions energy: -1310.958 where: short stacking energy: -557.254 Base-Backbone interact. energy: -4.132 local terms energy: -557.134135 where: bonds (distance) C4'-P energy: -94.505 bonds (distance) P-C4' energy: -92.980 flat angles C4'-P-C4' energy: -119.244 flat angles P-C4'-P energy: -79.961 tors. eta vs tors. theta energy: -170.444 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1727.789834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.789834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.315060 (E_RNA) where: Base-Base interactions energy: -1183.019 where: short stacking energy: -498.927 Base-Backbone interact. energy: -0.551 local terms energy: -554.744618 where: bonds (distance) C4'-P energy: -101.994 bonds (distance) P-C4' energy: -97.133 flat angles C4'-P-C4' energy: -124.946 flat angles P-C4'-P energy: -79.114 tors. eta vs tors. theta energy: -151.558 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1712.908263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.908263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.115654 (E_RNA) where: Base-Base interactions energy: -1150.340 where: short stacking energy: -475.541 Base-Backbone interact. energy: -1.486 local terms energy: -564.288809 where: bonds (distance) C4'-P energy: -98.799 bonds (distance) P-C4' energy: -112.746 flat angles C4'-P-C4' energy: -114.940 flat angles P-C4'-P energy: -88.338 tors. eta vs tors. theta energy: -149.465 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1519.580458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.580458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.716535 (E_RNA) where: Base-Base interactions energy: -1070.154 where: short stacking energy: -434.386 Base-Backbone interact. energy: 0.742 local terms energy: -454.304410 where: bonds (distance) C4'-P energy: -75.772 bonds (distance) P-C4' energy: -80.780 flat angles C4'-P-C4' energy: -106.184 flat angles P-C4'-P energy: -63.246 tors. eta vs tors. theta energy: -128.323 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1517.209204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.209204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.947655 (E_RNA) where: Base-Base interactions energy: -1017.556 where: short stacking energy: -412.546 Base-Backbone interact. energy: -3.494 local terms energy: -500.897764 where: bonds (distance) C4'-P energy: -95.983 bonds (distance) P-C4' energy: -105.547 flat angles C4'-P-C4' energy: -101.733 flat angles P-C4'-P energy: -84.643 tors. eta vs tors. theta energy: -112.992 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: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2282.276756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.276756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.577112 (E_RNA) where: Base-Base interactions energy: -1589.013 where: short stacking energy: -662.761 Base-Backbone interact. energy: -0.911 local terms energy: -693.653443 where: bonds (distance) C4'-P energy: -113.166 bonds (distance) P-C4' energy: -127.292 flat angles C4'-P-C4' energy: -143.552 flat angles P-C4'-P energy: -101.057 tors. eta vs tors. theta energy: -208.586 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2179.328203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.328203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.229401 (E_RNA) where: Base-Base interactions energy: -1496.411 where: short stacking energy: -635.224 Base-Backbone interact. energy: -3.606 local terms energy: -683.212612 where: bonds (distance) C4'-P energy: -122.010 bonds (distance) P-C4' energy: -113.738 flat angles C4'-P-C4' energy: -139.695 flat angles P-C4'-P energy: -99.140 tors. eta vs tors. theta energy: -208.629 Dist. restrs. and SS energy: 3.901 (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: 245 Temperature: 1.000000 Total energy: -2139.068933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.068933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.074983 (E_RNA) where: Base-Base interactions energy: -1490.076 where: short stacking energy: -614.527 Base-Backbone interact. energy: -2.630 local terms energy: -648.369332 where: bonds (distance) C4'-P energy: -113.434 bonds (distance) P-C4' energy: -130.674 flat angles C4'-P-C4' energy: -135.669 flat angles P-C4'-P energy: -72.399 tors. eta vs tors. theta energy: -196.193 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2023.402178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.402178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.494875 (E_RNA) where: Base-Base interactions energy: -1391.234 where: short stacking energy: -575.883 Base-Backbone interact. energy: -2.585 local terms energy: -630.675643 where: bonds (distance) C4'-P energy: -115.055 bonds (distance) P-C4' energy: -106.419 flat angles C4'-P-C4' energy: -129.066 flat angles P-C4'-P energy: -90.159 tors. eta vs tors. theta energy: -189.977 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1961.786158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.786158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.441146 (E_RNA) where: Base-Base interactions energy: -1371.110 where: short stacking energy: -569.621 Base-Backbone interact. energy: 0.200 local terms energy: -593.531842 where: bonds (distance) C4'-P energy: -100.747 bonds (distance) P-C4' energy: -107.330 flat angles C4'-P-C4' energy: -126.411 flat angles P-C4'-P energy: -82.526 tors. eta vs tors. theta energy: -176.519 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1867.380642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.380642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.372325 (E_RNA) where: Base-Base interactions energy: -1278.720 where: short stacking energy: -538.772 Base-Backbone interact. energy: 0.697 local terms energy: -593.349608 where: bonds (distance) C4'-P energy: -97.427 bonds (distance) P-C4' energy: -114.328 flat angles C4'-P-C4' energy: -133.604 flat angles P-C4'-P energy: -85.933 tors. eta vs tors. theta energy: -162.057 Dist. restrs. and SS energy: 3.992 (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: 245 Temperature: 1.200000 Total energy: -1739.699865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.699865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.654789 (E_RNA) where: Base-Base interactions energy: -1197.954 where: short stacking energy: -491.229 Base-Backbone interact. energy: -0.463 local terms energy: -545.238395 where: bonds (distance) C4'-P energy: -97.980 bonds (distance) P-C4' energy: -108.185 flat angles C4'-P-C4' energy: -110.477 flat angles P-C4'-P energy: -86.769 tors. eta vs tors. theta energy: -141.828 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1593.960317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.960317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.841976 (E_RNA) where: Base-Base interactions energy: -1046.582 where: short stacking energy: -424.010 Base-Backbone interact. energy: -1.972 local terms energy: -554.287509 where: bonds (distance) C4'-P energy: -115.638 bonds (distance) P-C4' energy: -114.781 flat angles C4'-P-C4' energy: -108.970 flat angles P-C4'-P energy: -90.993 tors. eta vs tors. theta energy: -123.906 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1631.558557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.558557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.531090 (E_RNA) where: Base-Base interactions energy: -1109.191 where: short stacking energy: -471.236 Base-Backbone interact. energy: 1.318 local terms energy: -526.658207 where: bonds (distance) C4'-P energy: -82.767 bonds (distance) P-C4' energy: -96.627 flat angles C4'-P-C4' energy: -116.910 flat angles P-C4'-P energy: -91.651 tors. eta vs tors. theta energy: -138.702 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1473.604099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.604099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.593164 (E_RNA) where: Base-Base interactions energy: -990.755 where: short stacking energy: -393.751 Base-Backbone interact. energy: 1.157 local terms energy: -489.995235 where: bonds (distance) C4'-P energy: -105.939 bonds (distance) P-C4' energy: -100.049 flat angles C4'-P-C4' energy: -117.563 flat angles P-C4'-P energy: -62.062 tors. eta vs tors. theta energy: -104.382 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2298.339838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.339838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.998591 (E_RNA) where: Base-Base interactions energy: -1600.909 where: short stacking energy: -661.880 Base-Backbone interact. energy: -0.162 local terms energy: -699.927239 where: bonds (distance) C4'-P energy: -123.646 bonds (distance) P-C4' energy: -115.633 flat angles C4'-P-C4' energy: -146.820 flat angles P-C4'-P energy: -105.440 tors. eta vs tors. theta energy: -208.388 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2163.031775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.031775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.854585 (E_RNA) where: Base-Base interactions energy: -1485.417 where: short stacking energy: -615.342 Base-Backbone interact. energy: -3.124 local terms energy: -679.313095 where: bonds (distance) C4'-P energy: -122.082 bonds (distance) P-C4' energy: -105.928 flat angles C4'-P-C4' energy: -151.839 flat angles P-C4'-P energy: -94.543 tors. eta vs tors. theta energy: -204.921 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2139.358533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.072565 (E_RNA) where: Base-Base interactions energy: -1480.172 where: short stacking energy: -606.407 Base-Backbone interact. energy: -2.155 local terms energy: -659.745350 where: bonds (distance) C4'-P energy: -112.796 bonds (distance) P-C4' energy: -131.271 flat angles C4'-P-C4' energy: -131.997 flat angles P-C4'-P energy: -88.665 tors. eta vs tors. theta energy: -195.016 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2031.900557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.900557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.903550 (E_RNA) where: Base-Base interactions energy: -1416.468 where: short stacking energy: -586.458 Base-Backbone interact. energy: -2.123 local terms energy: -615.313233 where: bonds (distance) C4'-P energy: -97.369 bonds (distance) P-C4' energy: -120.875 flat angles C4'-P-C4' energy: -131.812 flat angles P-C4'-P energy: -89.731 tors. eta vs tors. theta energy: -175.526 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1950.047724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.047724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.320897 (E_RNA) where: Base-Base interactions energy: -1352.040 where: short stacking energy: -561.070 Base-Backbone interact. energy: -0.274 local terms energy: -600.007265 where: bonds (distance) C4'-P energy: -117.119 bonds (distance) P-C4' energy: -101.484 flat angles C4'-P-C4' energy: -122.822 flat angles P-C4'-P energy: -84.545 tors. eta vs tors. theta energy: -174.038 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1887.820249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.820249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.141364 (E_RNA) where: Base-Base interactions energy: -1310.869 where: short stacking energy: -536.296 Base-Backbone interact. energy: -0.879 local terms energy: -578.393031 where: bonds (distance) C4'-P energy: -97.943 bonds (distance) P-C4' energy: -107.288 flat angles C4'-P-C4' energy: -128.568 flat angles P-C4'-P energy: -70.614 tors. eta vs tors. theta energy: -173.981 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1735.787107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.787107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.278108 (E_RNA) where: Base-Base interactions energy: -1186.970 where: short stacking energy: -521.403 Base-Backbone interact. energy: -2.728 local terms energy: -550.579731 where: bonds (distance) C4'-P energy: -102.712 bonds (distance) P-C4' energy: -112.519 flat angles C4'-P-C4' energy: -112.396 flat angles P-C4'-P energy: -64.299 tors. eta vs tors. theta energy: -158.653 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1609.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.669254 (E_RNA) where: Base-Base interactions energy: -1107.698 where: short stacking energy: -447.352 Base-Backbone interact. energy: -1.341 local terms energy: -505.629921 where: bonds (distance) C4'-P energy: -93.502 bonds (distance) P-C4' energy: -77.403 flat angles C4'-P-C4' energy: -123.693 flat angles P-C4'-P energy: -77.299 tors. eta vs tors. theta energy: -133.734 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1593.045723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.045723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.730537 (E_RNA) where: Base-Base interactions energy: -1077.986 where: short stacking energy: -444.989 Base-Backbone interact. energy: -2.610 local terms energy: -519.134276 where: bonds (distance) C4'-P energy: -106.170 bonds (distance) P-C4' energy: -93.653 flat angles C4'-P-C4' energy: -110.239 flat angles P-C4'-P energy: -66.818 tors. eta vs tors. theta energy: -142.254 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1496.602396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.496354 (E_RNA) where: Base-Base interactions energy: -1026.031 where: short stacking energy: -420.905 Base-Backbone interact. energy: -0.571 local terms energy: -474.894137 where: bonds (distance) C4'-P energy: -95.855 bonds (distance) P-C4' energy: -106.129 flat angles C4'-P-C4' energy: -98.505 flat angles P-C4'-P energy: -67.377 tors. eta vs tors. theta energy: -107.028 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: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2296.259425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.259425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.881906 (E_RNA) where: Base-Base interactions energy: -1590.329 where: short stacking energy: -651.007 Base-Backbone interact. energy: 0.492 local terms energy: -708.044839 where: bonds (distance) C4'-P energy: -129.277 bonds (distance) P-C4' energy: -130.289 flat angles C4'-P-C4' energy: -136.669 flat angles P-C4'-P energy: -92.884 tors. eta vs tors. theta energy: -218.926 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2178.614199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.614199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.918315 (E_RNA) where: Base-Base interactions energy: -1491.462 where: short stacking energy: -616.444 Base-Backbone interact. energy: -1.585 local terms energy: -687.870671 where: bonds (distance) C4'-P energy: -134.056 bonds (distance) P-C4' energy: -99.193 flat angles C4'-P-C4' energy: -155.516 flat angles P-C4'-P energy: -96.407 tors. eta vs tors. theta energy: -202.698 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2154.139179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.139179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.432123 (E_RNA) where: Base-Base interactions energy: -1509.901 where: short stacking energy: -632.312 Base-Backbone interact. energy: -3.198 local terms energy: -644.332939 where: bonds (distance) C4'-P energy: -121.451 bonds (distance) P-C4' energy: -96.031 flat angles C4'-P-C4' energy: -130.624 flat angles P-C4'-P energy: -87.970 tors. eta vs tors. theta energy: -208.257 Dist. restrs. and SS energy: 3.293 (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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2041.121848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.121848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.836897 (E_RNA) where: Base-Base interactions energy: -1390.078 where: short stacking energy: -592.607 Base-Backbone interact. energy: -1.656 local terms energy: -652.103192 where: bonds (distance) C4'-P energy: -116.910 bonds (distance) P-C4' energy: -108.963 flat angles C4'-P-C4' energy: -143.597 flat angles P-C4'-P energy: -96.066 tors. eta vs tors. theta energy: -186.566 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1951.733691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.733691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.428403 (E_RNA) where: Base-Base interactions energy: -1351.740 where: short stacking energy: -577.863 Base-Backbone interact. energy: 0.378 local terms energy: -604.066910 where: bonds (distance) C4'-P energy: -97.842 bonds (distance) P-C4' energy: -110.564 flat angles C4'-P-C4' energy: -123.008 flat angles P-C4'-P energy: -85.151 tors. eta vs tors. theta energy: -187.502 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1913.467378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.467378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.605419 (E_RNA) where: Base-Base interactions energy: -1327.119 where: short stacking energy: -558.897 Base-Backbone interact. energy: -2.737 local terms energy: -585.748995 where: bonds (distance) C4'-P energy: -95.488 bonds (distance) P-C4' energy: -105.328 flat angles C4'-P-C4' energy: -130.045 flat angles P-C4'-P energy: -83.504 tors. eta vs tors. theta energy: -171.384 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1729.076169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.076169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.747883 (E_RNA) where: Base-Base interactions energy: -1195.649 where: short stacking energy: -494.280 Base-Backbone interact. energy: -1.354 local terms energy: -536.745017 where: bonds (distance) C4'-P energy: -90.272 bonds (distance) P-C4' energy: -95.511 flat angles C4'-P-C4' energy: -116.100 flat angles P-C4'-P energy: -74.919 tors. eta vs tors. theta energy: -159.944 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1638.000418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.000418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.349220 (E_RNA) where: Base-Base interactions energy: -1150.164 where: short stacking energy: -483.282 Base-Backbone interact. energy: 0.748 local terms energy: -493.933303 where: bonds (distance) C4'-P energy: -88.148 bonds (distance) P-C4' energy: -107.562 flat angles C4'-P-C4' energy: -95.403 flat angles P-C4'-P energy: -73.240 tors. eta vs tors. theta energy: -129.580 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1574.366122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.366122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.239391 (E_RNA) where: Base-Base interactions energy: -1046.151 where: short stacking energy: -429.281 Base-Backbone interact. energy: -0.779 local terms energy: -530.309306 where: bonds (distance) C4'-P energy: -101.682 bonds (distance) P-C4' energy: -113.064 flat angles C4'-P-C4' energy: -115.532 flat angles P-C4'-P energy: -76.927 tors. eta vs tors. theta energy: -123.105 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1535.078874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.078874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.023771 (E_RNA) where: Base-Base interactions energy: -1059.774 where: short stacking energy: -433.887 Base-Backbone interact. energy: -0.052 local terms energy: -481.197446 where: bonds (distance) C4'-P energy: -96.841 bonds (distance) P-C4' energy: -88.966 flat angles C4'-P-C4' energy: -107.987 flat angles P-C4'-P energy: -73.098 tors. eta vs tors. theta energy: -114.305 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2288.226778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.226778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.226503 (E_RNA) where: Base-Base interactions energy: -1586.707 where: short stacking energy: -670.511 Base-Backbone interact. energy: -2.387 local terms energy: -701.132669 where: bonds (distance) C4'-P energy: -112.619 bonds (distance) P-C4' energy: -136.332 flat angles C4'-P-C4' energy: -150.525 flat angles P-C4'-P energy: -95.345 tors. eta vs tors. theta energy: -206.312 Dist. restrs. and SS energy: 2.000 (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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2177.005380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.005380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.763719 (E_RNA) where: Base-Base interactions energy: -1507.512 where: short stacking energy: -638.771 Base-Backbone interact. energy: -3.287 local terms energy: -669.965292 where: bonds (distance) C4'-P energy: -126.001 bonds (distance) P-C4' energy: -107.861 flat angles C4'-P-C4' energy: -139.267 flat angles P-C4'-P energy: -87.392 tors. eta vs tors. theta energy: -209.444 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2162.510186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.510186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.740704 (E_RNA) where: Base-Base interactions energy: -1490.534 where: short stacking energy: -640.372 Base-Backbone interact. energy: 0.300 local terms energy: -675.506738 where: bonds (distance) C4'-P energy: -118.009 bonds (distance) P-C4' energy: -114.790 flat angles C4'-P-C4' energy: -137.653 flat angles P-C4'-P energy: -99.854 tors. eta vs tors. theta energy: -205.200 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2021.837956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.837956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.280840 (E_RNA) where: Base-Base interactions energy: -1391.438 where: short stacking energy: -568.404 Base-Backbone interact. energy: 1.321 local terms energy: -635.163492 where: bonds (distance) C4'-P energy: -116.820 bonds (distance) P-C4' energy: -106.537 flat angles C4'-P-C4' energy: -135.043 flat angles P-C4'-P energy: -95.856 tors. eta vs tors. theta energy: -180.908 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2013.038277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.765468 (E_RNA) where: Base-Base interactions energy: -1403.852 where: short stacking energy: -543.495 Base-Backbone interact. energy: 1.957 local terms energy: -612.870486 where: bonds (distance) C4'-P energy: -115.129 bonds (distance) P-C4' energy: -95.793 flat angles C4'-P-C4' energy: -129.445 flat angles P-C4'-P energy: -82.419 tors. eta vs tors. theta energy: -190.085 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1825.946615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.946615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.923799 (E_RNA) where: Base-Base interactions energy: -1271.002 where: short stacking energy: -517.363 Base-Backbone interact. energy: 4.439 local terms energy: -562.360762 where: bonds (distance) C4'-P energy: -97.274 bonds (distance) P-C4' energy: -94.758 flat angles C4'-P-C4' energy: -118.820 flat angles P-C4'-P energy: -85.063 tors. eta vs tors. theta energy: -166.445 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1768.123888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.123888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.031598 (E_RNA) where: Base-Base interactions energy: -1210.634 where: short stacking energy: -509.383 Base-Backbone interact. energy: -0.104 local terms energy: -566.292852 where: bonds (distance) C4'-P energy: -102.458 bonds (distance) P-C4' energy: -100.961 flat angles C4'-P-C4' energy: -128.395 flat angles P-C4'-P energy: -73.382 tors. eta vs tors. theta energy: -161.097 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1643.579502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.579502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.620385 (E_RNA) where: Base-Base interactions energy: -1155.697 where: short stacking energy: -484.657 Base-Backbone interact. energy: -2.661 local terms energy: -491.262427 where: bonds (distance) C4'-P energy: -90.001 bonds (distance) P-C4' energy: -78.374 flat angles C4'-P-C4' energy: -114.873 flat angles P-C4'-P energy: -69.450 tors. eta vs tors. theta energy: -138.566 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1580.686404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.686404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.193528 (E_RNA) where: Base-Base interactions energy: -1084.779 where: short stacking energy: -438.019 Base-Backbone interact. energy: -1.252 local terms energy: -497.162049 where: bonds (distance) C4'-P energy: -96.162 bonds (distance) P-C4' energy: -96.488 flat angles C4'-P-C4' energy: -110.604 flat angles P-C4'-P energy: -66.474 tors. eta vs tors. theta energy: -127.434 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1532.270592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.270592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.758862 (E_RNA) where: Base-Base interactions energy: -1062.194 where: short stacking energy: -436.294 Base-Backbone interact. energy: -1.373 local terms energy: -472.191843 where: bonds (distance) C4'-P energy: -91.046 bonds (distance) P-C4' energy: -85.234 flat angles C4'-P-C4' energy: -121.483 flat angles P-C4'-P energy: -57.752 tors. eta vs tors. theta energy: -116.677 Dist. restrs. and SS energy: 3.488 (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: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2271.617448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.617448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.658307 (E_RNA) where: Base-Base interactions energy: -1572.569 where: short stacking energy: -662.773 Base-Backbone interact. energy: 0.002 local terms energy: -701.091733 where: bonds (distance) C4'-P energy: -129.566 bonds (distance) P-C4' energy: -128.424 flat angles C4'-P-C4' energy: -139.142 flat angles P-C4'-P energy: -100.086 tors. eta vs tors. theta energy: -203.874 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2177.013734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.013734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.013243 (E_RNA) where: Base-Base interactions energy: -1501.577 where: short stacking energy: -636.123 Base-Backbone interact. energy: -2.541 local terms energy: -674.895723 where: bonds (distance) C4'-P energy: -122.384 bonds (distance) P-C4' energy: -116.701 flat angles C4'-P-C4' energy: -135.474 flat angles P-C4'-P energy: -96.193 tors. eta vs tors. theta energy: -204.144 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2118.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.724598 (E_RNA) where: Base-Base interactions energy: -1476.992 where: short stacking energy: -622.909 Base-Backbone interact. energy: 2.731 local terms energy: -647.463275 where: bonds (distance) C4'-P energy: -109.707 bonds (distance) P-C4' energy: -120.180 flat angles C4'-P-C4' energy: -146.087 flat angles P-C4'-P energy: -71.913 tors. eta vs tors. theta energy: -199.577 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2043.703717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.703717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.818494 (E_RNA) where: Base-Base interactions energy: -1396.860 where: short stacking energy: -550.211 Base-Backbone interact. energy: 1.855 local terms energy: -651.813343 where: bonds (distance) C4'-P energy: -127.808 bonds (distance) P-C4' energy: -118.629 flat angles C4'-P-C4' energy: -137.217 flat angles P-C4'-P energy: -87.450 tors. eta vs tors. theta energy: -180.711 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1970.088530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.088530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.195055 (E_RNA) where: Base-Base interactions energy: -1358.419 where: short stacking energy: -558.857 Base-Backbone interact. energy: -1.581 local terms energy: -612.194428 where: bonds (distance) C4'-P energy: -124.307 bonds (distance) P-C4' energy: -103.208 flat angles C4'-P-C4' energy: -126.698 flat angles P-C4'-P energy: -93.349 tors. eta vs tors. theta energy: -164.632 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1849.606271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.606271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.541007 (E_RNA) where: Base-Base interactions energy: -1262.250 where: short stacking energy: -529.754 Base-Backbone interact. energy: -1.932 local terms energy: -587.358137 where: bonds (distance) C4'-P energy: -101.050 bonds (distance) P-C4' energy: -100.813 flat angles C4'-P-C4' energy: -126.008 flat angles P-C4'-P energy: -90.769 tors. eta vs tors. theta energy: -168.717 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1705.546848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.546848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.510786 (E_RNA) where: Base-Base interactions energy: -1167.486 where: short stacking energy: -492.167 Base-Backbone interact. energy: -3.046 local terms energy: -541.979450 where: bonds (distance) C4'-P energy: -100.755 bonds (distance) P-C4' energy: -95.160 flat angles C4'-P-C4' energy: -111.973 flat angles P-C4'-P energy: -80.772 tors. eta vs tors. theta energy: -153.320 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1595.758364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.758364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.261217 (E_RNA) where: Base-Base interactions energy: -1097.036 where: short stacking energy: -451.702 Base-Backbone interact. energy: -1.022 local terms energy: -502.203075 where: bonds (distance) C4'-P energy: -102.336 bonds (distance) P-C4' energy: -95.104 flat angles C4'-P-C4' energy: -104.691 flat angles P-C4'-P energy: -66.205 tors. eta vs tors. theta energy: -133.867 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1536.488887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.488887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.759419 (E_RNA) where: Base-Base interactions energy: -1045.840 where: short stacking energy: -425.198 Base-Backbone interact. energy: -1.452 local terms energy: -495.466698 where: bonds (distance) C4'-P energy: -104.791 bonds (distance) P-C4' energy: -102.480 flat angles C4'-P-C4' energy: -106.532 flat angles P-C4'-P energy: -63.601 tors. eta vs tors. theta energy: -118.062 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1509.220604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.220604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.930264 (E_RNA) where: Base-Base interactions energy: -1027.937 where: short stacking energy: -414.785 Base-Backbone interact. energy: -3.862 local terms energy: -485.131985 where: bonds (distance) C4'-P energy: -83.140 bonds (distance) P-C4' energy: -82.975 flat angles C4'-P-C4' energy: -108.530 flat angles P-C4'-P energy: -82.557 tors. eta vs tors. theta energy: -127.931 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2275.438757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.438757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.801741 (E_RNA) where: Base-Base interactions energy: -1584.364 where: short stacking energy: -657.753 Base-Backbone interact. energy: -0.305 local terms energy: -693.133199 where: bonds (distance) C4'-P energy: -119.167 bonds (distance) P-C4' energy: -127.855 flat angles C4'-P-C4' energy: -141.817 flat angles P-C4'-P energy: -97.439 tors. eta vs tors. theta energy: -206.855 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2180.993807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.993807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.937897 (E_RNA) where: Base-Base interactions energy: -1497.887 where: short stacking energy: -615.207 Base-Backbone interact. energy: -1.802 local terms energy: -686.248916 where: bonds (distance) C4'-P energy: -110.997 bonds (distance) P-C4' energy: -133.870 flat angles C4'-P-C4' energy: -143.829 flat angles P-C4'-P energy: -92.375 tors. eta vs tors. theta energy: -205.178 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2148.506087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.506087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.928538 (E_RNA) where: Base-Base interactions energy: -1486.042 where: short stacking energy: -627.403 Base-Backbone interact. energy: -2.620 local terms energy: -662.267329 where: bonds (distance) C4'-P energy: -117.701 bonds (distance) P-C4' energy: -126.199 flat angles C4'-P-C4' energy: -131.586 flat angles P-C4'-P energy: -90.035 tors. eta vs tors. theta energy: -196.746 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2062.281609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.281609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.247796 (E_RNA) where: Base-Base interactions energy: -1409.191 where: short stacking energy: -599.449 Base-Backbone interact. energy: 0.717 local terms energy: -657.773807 where: bonds (distance) C4'-P energy: -126.752 bonds (distance) P-C4' energy: -120.796 flat angles C4'-P-C4' energy: -122.867 flat angles P-C4'-P energy: -94.125 tors. eta vs tors. theta energy: -193.235 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1981.772713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.772713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.465290 (E_RNA) where: Base-Base interactions energy: -1364.619 where: short stacking energy: -577.985 Base-Backbone interact. energy: -4.375 local terms energy: -614.471308 where: bonds (distance) C4'-P energy: -110.036 bonds (distance) P-C4' energy: -112.076 flat angles C4'-P-C4' energy: -130.031 flat angles P-C4'-P energy: -82.141 tors. eta vs tors. theta energy: -180.188 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1813.240814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.240814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.856475 (E_RNA) where: Base-Base interactions energy: -1233.916 where: short stacking energy: -529.293 Base-Backbone interact. energy: 0.793 local terms energy: -581.733637 where: bonds (distance) C4'-P energy: -104.979 bonds (distance) P-C4' energy: -104.751 flat angles C4'-P-C4' energy: -121.299 flat angles P-C4'-P energy: -88.228 tors. eta vs tors. theta energy: -162.476 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1719.284776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.284776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.449852 (E_RNA) where: Base-Base interactions energy: -1175.492 where: short stacking energy: -482.698 Base-Backbone interact. energy: 0.850 local terms energy: -547.807872 where: bonds (distance) C4'-P energy: -101.237 bonds (distance) P-C4' energy: -98.889 flat angles C4'-P-C4' energy: -119.455 flat angles P-C4'-P energy: -73.357 tors. eta vs tors. theta energy: -154.869 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1661.351609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.351609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.285852 (E_RNA) where: Base-Base interactions energy: -1146.652 where: short stacking energy: -483.083 Base-Backbone interact. energy: -4.828 local terms energy: -513.805658 where: bonds (distance) C4'-P energy: -80.544 bonds (distance) P-C4' energy: -90.780 flat angles C4'-P-C4' energy: -119.226 flat angles P-C4'-P energy: -91.790 tors. eta vs tors. theta energy: -131.466 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1553.869689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.869689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.324371 (E_RNA) where: Base-Base interactions energy: -1048.734 where: short stacking energy: -424.195 Base-Backbone interact. energy: 8.673 local terms energy: -517.263779 where: bonds (distance) C4'-P energy: -94.300 bonds (distance) P-C4' energy: -103.040 flat angles C4'-P-C4' energy: -112.651 flat angles P-C4'-P energy: -80.392 tors. eta vs tors. theta energy: -126.880 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1494.331599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.331599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.861375 (E_RNA) where: Base-Base interactions energy: -1029.184 where: short stacking energy: -420.141 Base-Backbone interact. energy: -2.268 local terms energy: -465.409323 where: bonds (distance) C4'-P energy: -79.123 bonds (distance) P-C4' energy: -98.046 flat angles C4'-P-C4' energy: -106.452 flat angles P-C4'-P energy: -77.944 tors. eta vs tors. theta energy: -103.844 Dist. restrs. and SS energy: 2.530 (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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2273.741593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.741593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.459986 (E_RNA) where: Base-Base interactions energy: -1604.392 where: short stacking energy: -679.184 Base-Backbone interact. energy: -0.559 local terms energy: -670.508710 where: bonds (distance) C4'-P energy: -117.674 bonds (distance) P-C4' energy: -121.430 flat angles C4'-P-C4' energy: -139.059 flat angles P-C4'-P energy: -88.020 tors. eta vs tors. theta energy: -204.325 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2203.097178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.097178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.919037 (E_RNA) where: Base-Base interactions energy: -1525.351 where: short stacking energy: -645.113 Base-Backbone interact. energy: 4.452 local terms energy: -685.019682 where: bonds (distance) C4'-P energy: -107.210 bonds (distance) P-C4' energy: -118.337 flat angles C4'-P-C4' energy: -133.448 flat angles P-C4'-P energy: -113.251 tors. eta vs tors. theta energy: -212.774 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2137.719815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.719815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.156492 (E_RNA) where: Base-Base interactions energy: -1478.673 where: short stacking energy: -607.832 Base-Backbone interact. energy: -1.738 local terms energy: -659.745020 where: bonds (distance) C4'-P energy: -104.184 bonds (distance) P-C4' energy: -121.177 flat angles C4'-P-C4' energy: -140.474 flat angles P-C4'-P energy: -86.919 tors. eta vs tors. theta energy: -206.990 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2053.808721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.808721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.949881 (E_RNA) where: Base-Base interactions energy: -1431.557 where: short stacking energy: -595.376 Base-Backbone interact. energy: 0.574 local terms energy: -624.967091 where: bonds (distance) C4'-P energy: -125.643 bonds (distance) P-C4' energy: -106.177 flat angles C4'-P-C4' energy: -117.510 flat angles P-C4'-P energy: -84.194 tors. eta vs tors. theta energy: -191.443 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1980.016295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.016295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.848943 (E_RNA) where: Base-Base interactions energy: -1373.898 where: short stacking energy: -576.175 Base-Backbone interact. energy: 1.160 local terms energy: -612.111117 where: bonds (distance) C4'-P energy: -95.455 bonds (distance) P-C4' energy: -110.529 flat angles C4'-P-C4' energy: -121.759 flat angles P-C4'-P energy: -100.162 tors. eta vs tors. theta energy: -184.205 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1807.770718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.770718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.125674 (E_RNA) where: Base-Base interactions energy: -1236.339 where: short stacking energy: -546.891 Base-Backbone interact. energy: -1.827 local terms energy: -571.958745 where: bonds (distance) C4'-P energy: -94.340 bonds (distance) P-C4' energy: -108.973 flat angles C4'-P-C4' energy: -137.978 flat angles P-C4'-P energy: -77.824 tors. eta vs tors. theta energy: -152.843 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1753.917213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.917213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.816648 (E_RNA) where: Base-Base interactions energy: -1179.304 where: short stacking energy: -498.702 Base-Backbone interact. energy: -2.534 local terms energy: -575.978854 where: bonds (distance) C4'-P energy: -126.710 bonds (distance) P-C4' energy: -102.312 flat angles C4'-P-C4' energy: -111.100 flat angles P-C4'-P energy: -74.275 tors. eta vs tors. theta energy: -161.582 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1665.962060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.962060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.920618 (E_RNA) where: Base-Base interactions energy: -1133.553 where: short stacking energy: -460.611 Base-Backbone interact. energy: 2.195 local terms energy: -537.563298 where: bonds (distance) C4'-P energy: -102.581 bonds (distance) P-C4' energy: -110.386 flat angles C4'-P-C4' energy: -116.661 flat angles P-C4'-P energy: -80.108 tors. eta vs tors. theta energy: -127.828 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1580.573864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.573864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.426712 (E_RNA) where: Base-Base interactions energy: -1088.939 where: short stacking energy: -443.989 Base-Backbone interact. energy: -1.001 local terms energy: -493.486598 where: bonds (distance) C4'-P energy: -82.004 bonds (distance) P-C4' energy: -112.604 flat angles C4'-P-C4' energy: -105.870 flat angles P-C4'-P energy: -66.464 tors. eta vs tors. theta energy: -126.545 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1519.228222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.228222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.508771 (E_RNA) where: Base-Base interactions energy: -1067.620 where: short stacking energy: -445.642 Base-Backbone interact. energy: -0.851 local terms energy: -457.037759 where: bonds (distance) C4'-P energy: -77.317 bonds (distance) P-C4' energy: -99.211 flat angles C4'-P-C4' energy: -111.006 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -118.289 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2279.266977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.266977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.419637 (E_RNA) where: Base-Base interactions energy: -1566.262 where: short stacking energy: -662.886 Base-Backbone interact. energy: 0.913 local terms energy: -717.069852 where: bonds (distance) C4'-P energy: -127.004 bonds (distance) P-C4' energy: -129.626 flat angles C4'-P-C4' energy: -141.585 flat angles P-C4'-P energy: -106.002 tors. eta vs tors. theta energy: -212.854 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2201.395250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.395250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.287046 (E_RNA) where: Base-Base interactions energy: -1518.281 where: short stacking energy: -628.840 Base-Backbone interact. energy: -2.686 local terms energy: -685.320168 where: bonds (distance) C4'-P energy: -112.706 bonds (distance) P-C4' energy: -126.787 flat angles C4'-P-C4' energy: -138.380 flat angles P-C4'-P energy: -94.146 tors. eta vs tors. theta energy: -213.301 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2139.924016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.924016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.892189 (E_RNA) where: Base-Base interactions energy: -1472.527 where: short stacking energy: -621.432 Base-Backbone interact. energy: -2.834 local terms energy: -667.530768 where: bonds (distance) C4'-P energy: -121.253 bonds (distance) P-C4' energy: -127.653 flat angles C4'-P-C4' energy: -148.289 flat angles P-C4'-P energy: -72.363 tors. eta vs tors. theta energy: -197.973 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2041.947170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.947170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.221849 (E_RNA) where: Base-Base interactions energy: -1398.479 where: short stacking energy: -574.926 Base-Backbone interact. energy: 1.145 local terms energy: -647.887999 where: bonds (distance) C4'-P energy: -109.606 bonds (distance) P-C4' energy: -114.853 flat angles C4'-P-C4' energy: -141.711 flat angles P-C4'-P energy: -89.884 tors. eta vs tors. theta energy: -191.834 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1984.017742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.017742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.915471 (E_RNA) where: Base-Base interactions energy: -1370.275 where: short stacking energy: -564.964 Base-Backbone interact. energy: 3.335 local terms energy: -618.975793 where: bonds (distance) C4'-P energy: -115.337 bonds (distance) P-C4' energy: -96.373 flat angles C4'-P-C4' energy: -135.518 flat angles P-C4'-P energy: -92.412 tors. eta vs tors. theta energy: -179.337 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1837.274492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.274492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.897935 (E_RNA) where: Base-Base interactions energy: -1279.779 where: short stacking energy: -555.690 Base-Backbone interact. energy: 3.843 local terms energy: -565.962275 where: bonds (distance) C4'-P energy: -91.710 bonds (distance) P-C4' energy: -93.548 flat angles C4'-P-C4' energy: -130.808 flat angles P-C4'-P energy: -79.697 tors. eta vs tors. theta energy: -170.200 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1744.698264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.698264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.882028 (E_RNA) where: Base-Base interactions energy: -1167.263 where: short stacking energy: -484.229 Base-Backbone interact. energy: -1.286 local terms energy: -578.333393 where: bonds (distance) C4'-P energy: -115.760 bonds (distance) P-C4' energy: -105.591 flat angles C4'-P-C4' energy: -125.859 flat angles P-C4'-P energy: -76.105 tors. eta vs tors. theta energy: -155.018 Dist. restrs. and SS energy: 2.184 (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: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1711.523052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.523052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.707088 (E_RNA) where: Base-Base interactions energy: -1165.899 where: short stacking energy: -485.636 Base-Backbone interact. energy: -2.244 local terms energy: -546.563516 where: bonds (distance) C4'-P energy: -105.215 bonds (distance) P-C4' energy: -107.720 flat angles C4'-P-C4' energy: -117.484 flat angles P-C4'-P energy: -72.201 tors. eta vs tors. theta energy: -143.943 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1630.010492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.010492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.011395 (E_RNA) where: Base-Base interactions energy: -1104.318 where: short stacking energy: -469.021 Base-Backbone interact. energy: 5.280 local terms energy: -534.973645 where: bonds (distance) C4'-P energy: -96.298 bonds (distance) P-C4' energy: -105.592 flat angles C4'-P-C4' energy: -113.708 flat angles P-C4'-P energy: -75.096 tors. eta vs tors. theta energy: -144.279 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1499.805550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.805550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.055375 (E_RNA) where: Base-Base interactions energy: -1026.077 where: short stacking energy: -417.873 Base-Backbone interact. energy: 1.621 local terms energy: -486.599951 where: bonds (distance) C4'-P energy: -93.365 bonds (distance) P-C4' energy: -105.258 flat angles C4'-P-C4' energy: -104.277 flat angles P-C4'-P energy: -69.953 tors. eta vs tors. theta energy: -113.747 Dist. restrs. and SS energy: 11.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2289.220181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.220181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.220461 (E_RNA) where: Base-Base interactions energy: -1600.615 where: short stacking energy: -668.464 Base-Backbone interact. energy: -2.851 local terms energy: -687.754876 where: bonds (distance) C4'-P energy: -120.893 bonds (distance) P-C4' energy: -115.905 flat angles C4'-P-C4' energy: -147.009 flat angles P-C4'-P energy: -102.670 tors. eta vs tors. theta energy: -201.279 Dist. restrs. and SS energy: 2.000 (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: 253 Temperature: 0.950000 Total energy: -2216.334172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.334172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.029504 (E_RNA) where: Base-Base interactions energy: -1529.306 where: short stacking energy: -612.293 Base-Backbone interact. energy: -0.661 local terms energy: -691.061894 where: bonds (distance) C4'-P energy: -101.212 bonds (distance) P-C4' energy: -136.349 flat angles C4'-P-C4' energy: -140.729 flat angles P-C4'-P energy: -109.863 tors. eta vs tors. theta energy: -202.909 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2099.734212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.734212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.872187 (E_RNA) where: Base-Base interactions energy: -1461.502 where: short stacking energy: -620.516 Base-Backbone interact. energy: 0.915 local terms energy: -640.285315 where: bonds (distance) C4'-P energy: -109.513 bonds (distance) P-C4' energy: -105.061 flat angles C4'-P-C4' energy: -136.629 flat angles P-C4'-P energy: -85.383 tors. eta vs tors. theta energy: -203.700 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2047.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.056663 (E_RNA) where: Base-Base interactions energy: -1434.371 where: short stacking energy: -589.485 Base-Backbone interact. energy: 0.331 local terms energy: -617.016950 where: bonds (distance) C4'-P energy: -111.761 bonds (distance) P-C4' energy: -115.081 flat angles C4'-P-C4' energy: -133.620 flat angles P-C4'-P energy: -69.176 tors. eta vs tors. theta energy: -187.379 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2006.459133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.459133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.658286 (E_RNA) where: Base-Base interactions energy: -1368.060 where: short stacking energy: -591.551 Base-Backbone interact. energy: 1.537 local terms energy: -643.134477 where: bonds (distance) C4'-P energy: -109.834 bonds (distance) P-C4' energy: -118.236 flat angles C4'-P-C4' energy: -132.500 flat angles P-C4'-P energy: -89.745 tors. eta vs tors. theta energy: -192.819 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1830.918631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.918631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.801174 (E_RNA) where: Base-Base interactions energy: -1249.634 where: short stacking energy: -495.313 Base-Backbone interact. energy: -2.341 local terms energy: -581.826304 where: bonds (distance) C4'-P energy: -106.052 bonds (distance) P-C4' energy: -121.914 flat angles C4'-P-C4' energy: -137.697 flat angles P-C4'-P energy: -68.464 tors. eta vs tors. theta energy: -147.699 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1744.679883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.679883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.269597 (E_RNA) where: Base-Base interactions energy: -1212.096 where: short stacking energy: -480.317 Base-Backbone interact. energy: -2.749 local terms energy: -533.425244 where: bonds (distance) C4'-P energy: -87.177 bonds (distance) P-C4' energy: -83.865 flat angles C4'-P-C4' energy: -126.148 flat angles P-C4'-P energy: -82.712 tors. eta vs tors. theta energy: -153.525 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1671.115790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.816600 (E_RNA) where: Base-Base interactions energy: -1148.721 where: short stacking energy: -507.667 Base-Backbone interact. energy: -1.871 local terms energy: -525.224748 where: bonds (distance) C4'-P energy: -93.627 bonds (distance) P-C4' energy: -94.156 flat angles C4'-P-C4' energy: -111.614 flat angles P-C4'-P energy: -68.693 tors. eta vs tors. theta energy: -157.135 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1643.567328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.567328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.050644 (E_RNA) where: Base-Base interactions energy: -1136.285 where: short stacking energy: -479.290 Base-Backbone interact. energy: 1.160 local terms energy: -512.926059 where: bonds (distance) C4'-P energy: -94.181 bonds (distance) P-C4' energy: -81.859 flat angles C4'-P-C4' energy: -112.682 flat angles P-C4'-P energy: -74.827 tors. eta vs tors. theta energy: -149.378 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1565.068689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.068689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.720556 (E_RNA) where: Base-Base interactions energy: -1070.603 where: short stacking energy: -449.042 Base-Backbone interact. energy: -0.061 local terms energy: -498.056075 where: bonds (distance) C4'-P energy: -76.709 bonds (distance) P-C4' energy: -104.773 flat angles C4'-P-C4' energy: -115.317 flat angles P-C4'-P energy: -70.006 tors. eta vs tors. theta energy: -131.251 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2299.292399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.292399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.092014 (E_RNA) where: Base-Base interactions energy: -1588.257 where: short stacking energy: -651.550 Base-Backbone interact. energy: -0.676 local terms energy: -712.159516 where: bonds (distance) C4'-P energy: -135.832 bonds (distance) P-C4' energy: -118.516 flat angles C4'-P-C4' energy: -139.443 flat angles P-C4'-P energy: -108.339 tors. eta vs tors. theta energy: -210.030 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2212.330544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.330544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.886117 (E_RNA) where: Base-Base interactions energy: -1546.617 where: short stacking energy: -620.563 Base-Backbone interact. energy: -3.064 local terms energy: -666.205333 where: bonds (distance) C4'-P energy: -126.607 bonds (distance) P-C4' energy: -122.409 flat angles C4'-P-C4' energy: -125.129 flat angles P-C4'-P energy: -98.170 tors. eta vs tors. theta energy: -193.890 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2137.917337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.917337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.416242 (E_RNA) where: Base-Base interactions energy: -1445.827 where: short stacking energy: -598.708 Base-Backbone interact. energy: -2.745 local terms energy: -692.844310 where: bonds (distance) C4'-P energy: -112.716 bonds (distance) P-C4' energy: -128.176 flat angles C4'-P-C4' energy: -149.383 flat angles P-C4'-P energy: -102.468 tors. eta vs tors. theta energy: -200.100 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2056.970640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.970640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.334472 (E_RNA) where: Base-Base interactions energy: -1439.989 where: short stacking energy: -588.251 Base-Backbone interact. energy: -1.245 local terms energy: -620.100039 where: bonds (distance) C4'-P energy: -98.614 bonds (distance) P-C4' energy: -108.257 flat angles C4'-P-C4' energy: -138.800 flat angles P-C4'-P energy: -90.112 tors. eta vs tors. theta energy: -184.317 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1981.607154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.607154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.439441 (E_RNA) where: Base-Base interactions energy: -1382.516 where: short stacking energy: -588.312 Base-Backbone interact. energy: -2.012 local terms energy: -600.911541 where: bonds (distance) C4'-P energy: -95.519 bonds (distance) P-C4' energy: -109.606 flat angles C4'-P-C4' energy: -131.963 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -182.466 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1858.473164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.473164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.641170 (E_RNA) where: Base-Base interactions energy: -1288.070 where: short stacking energy: -555.581 Base-Backbone interact. energy: -1.314 local terms energy: -573.257253 where: bonds (distance) C4'-P energy: -113.119 bonds (distance) P-C4' energy: -97.249 flat angles C4'-P-C4' energy: -123.297 flat angles P-C4'-P energy: -71.794 tors. eta vs tors. theta energy: -167.797 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1733.659130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.659130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.585544 (E_RNA) where: Base-Base interactions energy: -1188.036 where: short stacking energy: -481.240 Base-Backbone interact. energy: -1.593 local terms energy: -547.956179 where: bonds (distance) C4'-P energy: -117.715 bonds (distance) P-C4' energy: -91.211 flat angles C4'-P-C4' energy: -111.153 flat angles P-C4'-P energy: -90.159 tors. eta vs tors. theta energy: -137.718 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1662.506250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.506250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.317052 (E_RNA) where: Base-Base interactions energy: -1148.208 where: short stacking energy: -476.204 Base-Backbone interact. energy: -2.904 local terms energy: -516.204782 where: bonds (distance) C4'-P energy: -104.053 bonds (distance) P-C4' energy: -100.844 flat angles C4'-P-C4' energy: -111.499 flat angles P-C4'-P energy: -62.437 tors. eta vs tors. theta energy: -137.371 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1623.590340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.590340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.834208 (E_RNA) where: Base-Base interactions energy: -1153.619 where: short stacking energy: -474.354 Base-Backbone interact. energy: -0.142 local terms energy: -474.073386 where: bonds (distance) C4'-P energy: -81.102 bonds (distance) P-C4' energy: -97.042 flat angles C4'-P-C4' energy: -107.033 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -140.759 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1550.644548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.644548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.746357 (E_RNA) where: Base-Base interactions energy: -1063.351 where: short stacking energy: -444.884 Base-Backbone interact. energy: -1.579 local terms energy: -490.816294 where: bonds (distance) C4'-P energy: -98.476 bonds (distance) P-C4' energy: -101.771 flat angles C4'-P-C4' energy: -117.578 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -121.631 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2273.659933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.659933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.263198 (E_RNA) where: Base-Base interactions energy: -1587.447 where: short stacking energy: -661.827 Base-Backbone interact. energy: -1.440 local terms energy: -687.376186 where: bonds (distance) C4'-P energy: -112.270 bonds (distance) P-C4' energy: -123.316 flat angles C4'-P-C4' energy: -142.757 flat angles P-C4'-P energy: -93.410 tors. eta vs tors. theta energy: -215.624 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2196.006990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.006990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.114018 (E_RNA) where: Base-Base interactions energy: -1528.997 where: short stacking energy: -611.111 Base-Backbone interact. energy: -0.545 local terms energy: -670.571885 where: bonds (distance) C4'-P energy: -114.901 bonds (distance) P-C4' energy: -115.238 flat angles C4'-P-C4' energy: -146.583 flat angles P-C4'-P energy: -102.557 tors. eta vs tors. theta energy: -191.293 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2148.682416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.682416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.671477 (E_RNA) where: Base-Base interactions energy: -1514.782 where: short stacking energy: -625.441 Base-Backbone interact. energy: -2.102 local terms energy: -634.788403 where: bonds (distance) C4'-P energy: -100.308 bonds (distance) P-C4' energy: -113.144 flat angles C4'-P-C4' energy: -138.519 flat angles P-C4'-P energy: -82.956 tors. eta vs tors. theta energy: -199.861 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2062.668308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.668308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.447738 (E_RNA) where: Base-Base interactions energy: -1434.246 where: short stacking energy: -579.919 Base-Backbone interact. energy: -0.508 local terms energy: -630.693047 where: bonds (distance) C4'-P energy: -112.740 bonds (distance) P-C4' energy: -124.653 flat angles C4'-P-C4' energy: -130.685 flat angles P-C4'-P energy: -83.956 tors. eta vs tors. theta energy: -178.658 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1967.155460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.155460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.197419 (E_RNA) where: Base-Base interactions energy: -1376.804 where: short stacking energy: -580.464 Base-Backbone interact. energy: 2.524 local terms energy: -595.916612 where: bonds (distance) C4'-P energy: -110.984 bonds (distance) P-C4' energy: -101.497 flat angles C4'-P-C4' energy: -127.414 flat angles P-C4'-P energy: -78.815 tors. eta vs tors. theta energy: -177.207 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1853.780825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.780825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.018633 (E_RNA) where: Base-Base interactions energy: -1262.498 where: short stacking energy: -512.976 Base-Backbone interact. energy: -0.308 local terms energy: -594.212095 where: bonds (distance) C4'-P energy: -107.520 bonds (distance) P-C4' energy: -106.216 flat angles C4'-P-C4' energy: -129.079 flat angles P-C4'-P energy: -88.189 tors. eta vs tors. theta energy: -163.208 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1800.756644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.756644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.174864 (E_RNA) where: Base-Base interactions energy: -1231.583 where: short stacking energy: -524.034 Base-Backbone interact. energy: -1.268 local terms energy: -570.323439 where: bonds (distance) C4'-P energy: -103.843 bonds (distance) P-C4' energy: -107.292 flat angles C4'-P-C4' energy: -118.150 flat angles P-C4'-P energy: -77.028 tors. eta vs tors. theta energy: -164.010 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1633.782228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.782228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.233841 (E_RNA) where: Base-Base interactions energy: -1104.142 where: short stacking energy: -460.222 Base-Backbone interact. energy: -1.517 local terms energy: -530.574874 where: bonds (distance) C4'-P energy: -97.004 bonds (distance) P-C4' energy: -100.404 flat angles C4'-P-C4' energy: -124.128 flat angles P-C4'-P energy: -79.375 tors. eta vs tors. theta energy: -129.664 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1623.478115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.478115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.158838 (E_RNA) where: Base-Base interactions energy: -1107.553 where: short stacking energy: -454.616 Base-Backbone interact. energy: -1.810 local terms energy: -524.795723 where: bonds (distance) C4'-P energy: -95.184 bonds (distance) P-C4' energy: -108.954 flat angles C4'-P-C4' energy: -109.495 flat angles P-C4'-P energy: -70.864 tors. eta vs tors. theta energy: -140.298 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1492.238804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.238804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.363182 (E_RNA) where: Base-Base interactions energy: -1015.295 where: short stacking energy: -431.941 Base-Backbone interact. energy: -0.010 local terms energy: -484.057377 where: bonds (distance) C4'-P energy: -89.593 bonds (distance) P-C4' energy: -95.895 flat angles C4'-P-C4' energy: -109.786 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -127.960 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2283.457136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.457136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.505221 (E_RNA) where: Base-Base interactions energy: -1576.380 where: short stacking energy: -659.232 Base-Backbone interact. energy: 1.611 local terms energy: -710.735984 where: bonds (distance) C4'-P energy: -140.037 bonds (distance) P-C4' energy: -111.481 flat angles C4'-P-C4' energy: -139.602 flat angles P-C4'-P energy: -110.766 tors. eta vs tors. theta energy: -208.850 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2209.940501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.940501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.347384 (E_RNA) where: Base-Base interactions energy: -1527.781 where: short stacking energy: -621.130 Base-Backbone interact. energy: -1.005 local terms energy: -686.560628 where: bonds (distance) C4'-P energy: -134.389 bonds (distance) P-C4' energy: -122.378 flat angles C4'-P-C4' energy: -149.329 flat angles P-C4'-P energy: -85.721 tors. eta vs tors. theta energy: -194.744 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2139.974606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.974606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.928858 (E_RNA) where: Base-Base interactions energy: -1475.649 where: short stacking energy: -630.744 Base-Backbone interact. energy: -4.791 local terms energy: -663.488170 where: bonds (distance) C4'-P energy: -111.461 bonds (distance) P-C4' energy: -120.853 flat angles C4'-P-C4' energy: -143.511 flat angles P-C4'-P energy: -80.699 tors. eta vs tors. theta energy: -206.965 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2066.482330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.482330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.443920 (E_RNA) where: Base-Base interactions energy: -1435.528 where: short stacking energy: -600.315 Base-Backbone interact. energy: -2.939 local terms energy: -630.976627 where: bonds (distance) C4'-P energy: -114.974 bonds (distance) P-C4' energy: -100.370 flat angles C4'-P-C4' energy: -127.621 flat angles P-C4'-P energy: -95.249 tors. eta vs tors. theta energy: -192.763 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1976.371761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.371761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.494721 (E_RNA) where: Base-Base interactions energy: -1380.356 where: short stacking energy: -585.275 Base-Backbone interact. energy: 0.330 local terms energy: -601.468427 where: bonds (distance) C4'-P energy: -105.400 bonds (distance) P-C4' energy: -88.744 flat angles C4'-P-C4' energy: -139.905 flat angles P-C4'-P energy: -82.642 tors. eta vs tors. theta energy: -184.778 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1843.555377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.555377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.274310 (E_RNA) where: Base-Base interactions energy: -1264.048 where: short stacking energy: -519.057 Base-Backbone interact. energy: -2.992 local terms energy: -580.234290 where: bonds (distance) C4'-P energy: -96.887 bonds (distance) P-C4' energy: -105.302 flat angles C4'-P-C4' energy: -129.329 flat angles P-C4'-P energy: -70.774 tors. eta vs tors. theta energy: -177.941 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1774.039475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.039475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.173041 (E_RNA) where: Base-Base interactions energy: -1229.225 where: short stacking energy: -501.146 Base-Backbone interact. energy: -2.673 local terms energy: -551.274876 where: bonds (distance) C4'-P energy: -96.681 bonds (distance) P-C4' energy: -110.839 flat angles C4'-P-C4' energy: -101.138 flat angles P-C4'-P energy: -86.341 tors. eta vs tors. theta energy: -156.276 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1615.528293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.528293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.475886 (E_RNA) where: Base-Base interactions energy: -1135.411 where: short stacking energy: -448.274 Base-Backbone interact. energy: 2.508 local terms energy: -486.572321 where: bonds (distance) C4'-P energy: -97.502 bonds (distance) P-C4' energy: -94.022 flat angles C4'-P-C4' energy: -98.607 flat angles P-C4'-P energy: -67.251 tors. eta vs tors. theta energy: -129.190 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1645.065810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.065810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.769515 (E_RNA) where: Base-Base interactions energy: -1117.221 where: short stacking energy: -462.183 Base-Backbone interact. energy: -0.720 local terms energy: -531.828215 where: bonds (distance) C4'-P energy: -97.891 bonds (distance) P-C4' energy: -97.969 flat angles C4'-P-C4' energy: -111.127 flat angles P-C4'-P energy: -76.552 tors. eta vs tors. theta energy: -148.290 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1494.791059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.791059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.003060 (E_RNA) where: Base-Base interactions energy: -1004.907 where: short stacking energy: -400.687 Base-Backbone interact. energy: -4.034 local terms energy: -492.061542 where: bonds (distance) C4'-P energy: -94.587 bonds (distance) P-C4' energy: -101.800 flat angles C4'-P-C4' energy: -104.190 flat angles P-C4'-P energy: -74.936 tors. eta vs tors. theta energy: -116.548 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2281.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.272827 (E_RNA) where: Base-Base interactions energy: -1584.378 where: short stacking energy: -658.796 Base-Backbone interact. energy: -0.410 local terms energy: -700.484367 where: bonds (distance) C4'-P energy: -126.197 bonds (distance) P-C4' energy: -125.752 flat angles C4'-P-C4' energy: -135.867 flat angles P-C4'-P energy: -94.592 tors. eta vs tors. theta energy: -218.076 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2170.649620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.649620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.373144 (E_RNA) where: Base-Base interactions energy: -1475.677 where: short stacking energy: -628.193 Base-Backbone interact. energy: -2.032 local terms energy: -694.664327 where: bonds (distance) C4'-P energy: -119.736 bonds (distance) P-C4' energy: -117.214 flat angles C4'-P-C4' energy: -147.073 flat angles P-C4'-P energy: -101.961 tors. eta vs tors. theta energy: -208.679 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2166.044023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.044023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.712968 (E_RNA) where: Base-Base interactions energy: -1509.866 where: short stacking energy: -614.903 Base-Backbone interact. energy: 0.250 local terms energy: -660.096567 where: bonds (distance) C4'-P energy: -106.596 bonds (distance) P-C4' energy: -116.653 flat angles C4'-P-C4' energy: -140.169 flat angles P-C4'-P energy: -102.632 tors. eta vs tors. theta energy: -194.046 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2058.396958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.396958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.371057 (E_RNA) where: Base-Base interactions energy: -1414.597 where: short stacking energy: -602.376 Base-Backbone interact. energy: -2.644 local terms energy: -643.129651 where: bonds (distance) C4'-P energy: -105.980 bonds (distance) P-C4' energy: -117.563 flat angles C4'-P-C4' energy: -141.191 flat angles P-C4'-P energy: -89.671 tors. eta vs tors. theta energy: -188.725 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1962.855693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.855693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.239522 (E_RNA) where: Base-Base interactions energy: -1364.205 where: short stacking energy: -554.518 Base-Backbone interact. energy: -0.097 local terms energy: -603.937567 where: bonds (distance) C4'-P energy: -104.147 bonds (distance) P-C4' energy: -123.871 flat angles C4'-P-C4' energy: -127.234 flat angles P-C4'-P energy: -68.423 tors. eta vs tors. theta energy: -180.262 Dist. restrs. and SS energy: 5.384 (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: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1892.063180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.063180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.789540 (E_RNA) where: Base-Base interactions energy: -1287.367 where: short stacking energy: -544.294 Base-Backbone interact. energy: -2.857 local terms energy: -604.564727 where: bonds (distance) C4'-P energy: -95.544 bonds (distance) P-C4' energy: -125.933 flat angles C4'-P-C4' energy: -125.469 flat angles P-C4'-P energy: -82.591 tors. eta vs tors. theta energy: -175.027 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1707.786947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.786947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.479544 (E_RNA) where: Base-Base interactions energy: -1172.770 where: short stacking energy: -509.169 Base-Backbone interact. energy: -1.085 local terms energy: -541.624738 where: bonds (distance) C4'-P energy: -78.802 bonds (distance) P-C4' energy: -100.312 flat angles C4'-P-C4' energy: -127.649 flat angles P-C4'-P energy: -84.288 tors. eta vs tors. theta energy: -150.573 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1625.650037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.650037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.997209 (E_RNA) where: Base-Base interactions energy: -1086.749 where: short stacking energy: -451.795 Base-Backbone interact. energy: -2.982 local terms energy: -539.266965 where: bonds (distance) C4'-P energy: -77.231 bonds (distance) P-C4' energy: -110.644 flat angles C4'-P-C4' energy: -126.973 flat angles P-C4'-P energy: -80.689 tors. eta vs tors. theta energy: -143.730 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1610.728636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.728636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.080947 (E_RNA) where: Base-Base interactions energy: -1115.997 where: short stacking energy: -462.310 Base-Backbone interact. energy: -0.208 local terms energy: -500.876004 where: bonds (distance) C4'-P energy: -102.780 bonds (distance) P-C4' energy: -88.195 flat angles C4'-P-C4' energy: -106.160 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -136.290 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1529.651522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.651522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.378019 (E_RNA) where: Base-Base interactions energy: -1041.542 where: short stacking energy: -420.674 Base-Backbone interact. energy: -0.204 local terms energy: -495.631596 where: bonds (distance) C4'-P energy: -89.132 bonds (distance) P-C4' energy: -101.549 flat angles C4'-P-C4' energy: -109.859 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -127.114 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2266.170162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.170162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.163847 (E_RNA) where: Base-Base interactions energy: -1554.705 where: short stacking energy: -653.981 Base-Backbone interact. energy: -1.486 local terms energy: -712.973167 where: bonds (distance) C4'-P energy: -125.053 bonds (distance) P-C4' energy: -129.533 flat angles C4'-P-C4' energy: -148.205 flat angles P-C4'-P energy: -98.694 tors. eta vs tors. theta energy: -211.488 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2159.378203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.378203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.117950 (E_RNA) where: Base-Base interactions energy: -1489.116 where: short stacking energy: -636.198 Base-Backbone interact. energy: -0.424 local terms energy: -674.578569 where: bonds (distance) C4'-P energy: -134.957 bonds (distance) P-C4' energy: -99.781 flat angles C4'-P-C4' energy: -136.267 flat angles P-C4'-P energy: -98.187 tors. eta vs tors. theta energy: -205.386 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2164.416206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.416206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.330220 (E_RNA) where: Base-Base interactions energy: -1505.985 where: short stacking energy: -601.774 Base-Backbone interact. energy: -1.374 local terms energy: -661.970529 where: bonds (distance) C4'-P energy: -120.070 bonds (distance) P-C4' energy: -124.542 flat angles C4'-P-C4' energy: -136.024 flat angles P-C4'-P energy: -86.820 tors. eta vs tors. theta energy: -194.515 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2102.317783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.317783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.897234 (E_RNA) where: Base-Base interactions energy: -1450.503 where: short stacking energy: -598.592 Base-Backbone interact. energy: -2.097 local terms energy: -651.297624 where: bonds (distance) C4'-P energy: -103.105 bonds (distance) P-C4' energy: -113.656 flat angles C4'-P-C4' energy: -138.621 flat angles P-C4'-P energy: -95.351 tors. eta vs tors. theta energy: -200.565 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1991.241533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.241533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.783113 (E_RNA) where: Base-Base interactions energy: -1380.601 where: short stacking energy: -565.019 Base-Backbone interact. energy: -1.861 local terms energy: -614.320944 where: bonds (distance) C4'-P energy: -102.039 bonds (distance) P-C4' energy: -120.149 flat angles C4'-P-C4' energy: -128.867 flat angles P-C4'-P energy: -79.337 tors. eta vs tors. theta energy: -183.928 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1847.352395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.352395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.245833 (E_RNA) where: Base-Base interactions energy: -1275.765 where: short stacking energy: -537.066 Base-Backbone interact. energy: -0.601 local terms energy: -576.879455 where: bonds (distance) C4'-P energy: -110.528 bonds (distance) P-C4' energy: -90.838 flat angles C4'-P-C4' energy: -125.175 flat angles P-C4'-P energy: -77.099 tors. eta vs tors. theta energy: -173.239 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1700.126117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.126117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.513621 (E_RNA) where: Base-Base interactions energy: -1166.469 where: short stacking energy: -490.208 Base-Backbone interact. energy: -0.492 local terms energy: -535.552177 where: bonds (distance) C4'-P energy: -93.207 bonds (distance) P-C4' energy: -109.896 flat angles C4'-P-C4' energy: -118.427 flat angles P-C4'-P energy: -72.989 tors. eta vs tors. theta energy: -141.032 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1746.880600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.880600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.261966 (E_RNA) where: Base-Base interactions energy: -1177.398 where: short stacking energy: -484.568 Base-Backbone interact. energy: -2.473 local terms energy: -570.390900 where: bonds (distance) C4'-P energy: -111.369 bonds (distance) P-C4' energy: -96.720 flat angles C4'-P-C4' energy: -132.632 flat angles P-C4'-P energy: -71.862 tors. eta vs tors. theta energy: -157.806 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1588.076579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.076579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.179519 (E_RNA) where: Base-Base interactions energy: -1109.567 where: short stacking energy: -431.970 Base-Backbone interact. energy: -2.016 local terms energy: -481.596527 where: bonds (distance) C4'-P energy: -73.025 bonds (distance) P-C4' energy: -97.269 flat angles C4'-P-C4' energy: -120.969 flat angles P-C4'-P energy: -61.489 tors. eta vs tors. theta energy: -128.844 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1474.658441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.658441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.427594 (E_RNA) where: Base-Base interactions energy: -1005.016 where: short stacking energy: -411.301 Base-Backbone interact. energy: -1.539 local terms energy: -471.872219 where: bonds (distance) C4'-P energy: -92.825 bonds (distance) P-C4' energy: -91.005 flat angles C4'-P-C4' energy: -108.432 flat angles P-C4'-P energy: -59.257 tors. eta vs tors. theta energy: -120.353 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2282.171655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.171655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.651079 (E_RNA) where: Base-Base interactions energy: -1570.650 where: short stacking energy: -664.620 Base-Backbone interact. energy: -0.617 local terms energy: -713.384221 where: bonds (distance) C4'-P energy: -130.887 bonds (distance) P-C4' energy: -122.718 flat angles C4'-P-C4' energy: -148.370 flat angles P-C4'-P energy: -101.540 tors. eta vs tors. theta energy: -209.869 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2180.494172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.494172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.004659 (E_RNA) where: Base-Base interactions energy: -1528.018 where: short stacking energy: -628.355 Base-Backbone interact. energy: -0.483 local terms energy: -660.504299 where: bonds (distance) C4'-P energy: -109.261 bonds (distance) P-C4' energy: -112.415 flat angles C4'-P-C4' energy: -148.155 flat angles P-C4'-P energy: -94.819 tors. eta vs tors. theta energy: -195.855 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2120.000454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.000454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.513098 (E_RNA) where: Base-Base interactions energy: -1479.010 where: short stacking energy: -624.662 Base-Backbone interact. energy: -0.650 local terms energy: -642.852701 where: bonds (distance) C4'-P energy: -103.563 bonds (distance) P-C4' energy: -115.670 flat angles C4'-P-C4' energy: -143.277 flat angles P-C4'-P energy: -92.765 tors. eta vs tors. theta energy: -187.579 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2000.503626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.503626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.846501 (E_RNA) where: Base-Base interactions energy: -1394.881 where: short stacking energy: -572.999 Base-Backbone interact. energy: 0.611 local terms energy: -610.576214 where: bonds (distance) C4'-P energy: -102.146 bonds (distance) P-C4' energy: -122.372 flat angles C4'-P-C4' energy: -122.772 flat angles P-C4'-P energy: -82.978 tors. eta vs tors. theta energy: -180.308 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2030.329399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.329399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.288370 (E_RNA) where: Base-Base interactions energy: -1410.727 where: short stacking energy: -605.840 Base-Backbone interact. energy: 0.149 local terms energy: -623.710488 where: bonds (distance) C4'-P energy: -100.154 bonds (distance) P-C4' energy: -114.659 flat angles C4'-P-C4' energy: -139.405 flat angles P-C4'-P energy: -81.428 tors. eta vs tors. theta energy: -188.065 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1857.427474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.427474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.638149 (E_RNA) where: Base-Base interactions energy: -1294.236 where: short stacking energy: -531.798 Base-Backbone interact. energy: -0.329 local terms energy: -568.073955 where: bonds (distance) C4'-P energy: -103.793 bonds (distance) P-C4' energy: -103.515 flat angles C4'-P-C4' energy: -118.414 flat angles P-C4'-P energy: -66.152 tors. eta vs tors. theta energy: -176.200 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1731.446944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.446944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.312587 (E_RNA) where: Base-Base interactions energy: -1181.148 where: short stacking energy: -480.707 Base-Backbone interact. energy: -1.132 local terms energy: -552.033395 where: bonds (distance) C4'-P energy: -102.916 bonds (distance) P-C4' energy: -101.894 flat angles C4'-P-C4' energy: -114.436 flat angles P-C4'-P energy: -79.015 tors. eta vs tors. theta energy: -153.773 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1719.951455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.951455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.937193 (E_RNA) where: Base-Base interactions energy: -1185.472 where: short stacking energy: -483.771 Base-Backbone interact. energy: -2.319 local terms energy: -536.146080 where: bonds (distance) C4'-P energy: -95.976 bonds (distance) P-C4' energy: -104.978 flat angles C4'-P-C4' energy: -116.871 flat angles P-C4'-P energy: -71.783 tors. eta vs tors. theta energy: -146.538 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1572.654149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.654149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.216334 (E_RNA) where: Base-Base interactions energy: -1091.347 where: short stacking energy: -446.046 Base-Backbone interact. energy: -2.271 local terms energy: -482.598110 where: bonds (distance) C4'-P energy: -92.389 bonds (distance) P-C4' energy: -93.728 flat angles C4'-P-C4' energy: -98.482 flat angles P-C4'-P energy: -71.716 tors. eta vs tors. theta energy: -126.283 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1418.418485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.418485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.472194 (E_RNA) where: Base-Base interactions energy: -995.590 where: short stacking energy: -400.324 Base-Backbone interact. energy: 5.384 local terms energy: -438.265592 where: bonds (distance) C4'-P energy: -73.592 bonds (distance) P-C4' energy: -83.502 flat angles C4'-P-C4' energy: -110.215 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -104.393 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2264.753685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.753685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.725156 (E_RNA) where: Base-Base interactions energy: -1557.294 where: short stacking energy: -643.219 Base-Backbone interact. energy: -2.262 local terms energy: -707.169230 where: bonds (distance) C4'-P energy: -123.564 bonds (distance) P-C4' energy: -127.996 flat angles C4'-P-C4' energy: -144.314 flat angles P-C4'-P energy: -110.755 tors. eta vs tors. theta energy: -200.540 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2233.544286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.544286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.409711 (E_RNA) where: Base-Base interactions energy: -1541.849 where: short stacking energy: -641.996 Base-Backbone interact. energy: -0.221 local terms energy: -695.339131 where: bonds (distance) C4'-P energy: -130.935 bonds (distance) P-C4' energy: -124.829 flat angles C4'-P-C4' energy: -142.751 flat angles P-C4'-P energy: -95.937 tors. eta vs tors. theta energy: -200.887 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2119.073689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.073689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.875587 (E_RNA) where: Base-Base interactions energy: -1490.683 where: short stacking energy: -612.306 Base-Backbone interact. energy: -0.921 local terms energy: -632.271293 where: bonds (distance) C4'-P energy: -90.736 bonds (distance) P-C4' energy: -114.436 flat angles C4'-P-C4' energy: -133.555 flat angles P-C4'-P energy: -88.959 tors. eta vs tors. theta energy: -204.585 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2031.217418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.217418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.733093 (E_RNA) where: Base-Base interactions energy: -1399.877 where: short stacking energy: -574.645 Base-Backbone interact. energy: -0.990 local terms energy: -634.865707 where: bonds (distance) C4'-P energy: -108.844 bonds (distance) P-C4' energy: -120.960 flat angles C4'-P-C4' energy: -139.869 flat angles P-C4'-P energy: -92.163 tors. eta vs tors. theta energy: -173.029 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2064.075635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.075635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.637547 (E_RNA) where: Base-Base interactions energy: -1419.137 where: short stacking energy: -588.644 Base-Backbone interact. energy: -0.144 local terms energy: -646.356116 where: bonds (distance) C4'-P energy: -117.756 bonds (distance) P-C4' energy: -113.836 flat angles C4'-P-C4' energy: -133.053 flat angles P-C4'-P energy: -90.334 tors. eta vs tors. theta energy: -191.376 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1872.976037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.976037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.112218 (E_RNA) where: Base-Base interactions energy: -1273.375 where: short stacking energy: -524.151 Base-Backbone interact. energy: -0.915 local terms energy: -600.821674 where: bonds (distance) C4'-P energy: -108.050 bonds (distance) P-C4' energy: -104.951 flat angles C4'-P-C4' energy: -130.958 flat angles P-C4'-P energy: -91.586 tors. eta vs tors. theta energy: -165.277 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1723.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.282596 (E_RNA) where: Base-Base interactions energy: -1173.352 where: short stacking energy: -478.241 Base-Backbone interact. energy: 0.051 local terms energy: -554.982297 where: bonds (distance) C4'-P energy: -95.283 bonds (distance) P-C4' energy: -116.779 flat angles C4'-P-C4' energy: -116.130 flat angles P-C4'-P energy: -71.176 tors. eta vs tors. theta energy: -155.614 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1642.504849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.504849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.641852 (E_RNA) where: Base-Base interactions energy: -1115.647 where: short stacking energy: -449.699 Base-Backbone interact. energy: -3.312 local terms energy: -526.683158 where: bonds (distance) C4'-P energy: -101.491 bonds (distance) P-C4' energy: -104.834 flat angles C4'-P-C4' energy: -123.977 flat angles P-C4'-P energy: -62.452 tors. eta vs tors. theta energy: -133.928 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1608.305631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.305631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.462562 (E_RNA) where: Base-Base interactions energy: -1120.010 where: short stacking energy: -453.737 Base-Backbone interact. energy: 1.101 local terms energy: -496.553442 where: bonds (distance) C4'-P energy: -92.897 bonds (distance) P-C4' energy: -87.239 flat angles C4'-P-C4' energy: -103.428 flat angles P-C4'-P energy: -74.174 tors. eta vs tors. theta energy: -138.816 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1473.884029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.884029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.034541 (E_RNA) where: Base-Base interactions energy: -1014.178 where: short stacking energy: -410.167 Base-Backbone interact. energy: 0.821 local terms energy: -463.677815 where: bonds (distance) C4'-P energy: -85.937 bonds (distance) P-C4' energy: -84.015 flat angles C4'-P-C4' energy: -112.393 flat angles P-C4'-P energy: -69.205 tors. eta vs tors. theta energy: -112.129 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2269.143546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.143546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.122362 (E_RNA) where: Base-Base interactions energy: -1583.502 where: short stacking energy: -668.166 Base-Backbone interact. energy: -1.234 local terms energy: -687.385948 where: bonds (distance) C4'-P energy: -120.985 bonds (distance) P-C4' energy: -127.946 flat angles C4'-P-C4' energy: -139.018 flat angles P-C4'-P energy: -92.179 tors. eta vs tors. theta energy: -207.258 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2195.527663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.527663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.287292 (E_RNA) where: Base-Base interactions energy: -1511.079 where: short stacking energy: -630.908 Base-Backbone interact. energy: -3.094 local terms energy: -686.114998 where: bonds (distance) C4'-P energy: -130.372 bonds (distance) P-C4' energy: -113.422 flat angles C4'-P-C4' energy: -146.840 flat angles P-C4'-P energy: -99.612 tors. eta vs tors. theta energy: -195.870 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2121.747731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.747731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.470125 (E_RNA) where: Base-Base interactions energy: -1473.073 where: short stacking energy: -607.377 Base-Backbone interact. energy: -3.203 local terms energy: -649.194050 where: bonds (distance) C4'-P energy: -106.587 bonds (distance) P-C4' energy: -108.882 flat angles C4'-P-C4' energy: -137.265 flat angles P-C4'-P energy: -98.645 tors. eta vs tors. theta energy: -197.814 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: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2031.437980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.437980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.500691 (E_RNA) where: Base-Base interactions energy: -1398.451 where: short stacking energy: -575.437 Base-Backbone interact. energy: -2.386 local terms energy: -633.664147 where: bonds (distance) C4'-P energy: -116.457 bonds (distance) P-C4' energy: -107.569 flat angles C4'-P-C4' energy: -130.030 flat angles P-C4'-P energy: -96.269 tors. eta vs tors. theta energy: -183.340 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2062.375345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.375345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.278138 (E_RNA) where: Base-Base interactions energy: -1426.477 where: short stacking energy: -602.451 Base-Backbone interact. energy: -1.284 local terms energy: -636.517093 where: bonds (distance) C4'-P energy: -106.231 bonds (distance) P-C4' energy: -119.242 flat angles C4'-P-C4' energy: -127.330 flat angles P-C4'-P energy: -85.287 tors. eta vs tors. theta energy: -198.427 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1877.798299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.798299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.553733 (E_RNA) where: Base-Base interactions energy: -1298.703 where: short stacking energy: -542.426 Base-Backbone interact. energy: -0.774 local terms energy: -580.076949 where: bonds (distance) C4'-P energy: -111.251 bonds (distance) P-C4' energy: -120.482 flat angles C4'-P-C4' energy: -107.190 flat angles P-C4'-P energy: -71.562 tors. eta vs tors. theta energy: -169.591 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1752.122358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.122358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.391363 (E_RNA) where: Base-Base interactions energy: -1193.155 where: short stacking energy: -490.473 Base-Backbone interact. energy: -1.347 local terms energy: -559.889093 where: bonds (distance) C4'-P energy: -106.800 bonds (distance) P-C4' energy: -103.319 flat angles C4'-P-C4' energy: -112.591 flat angles P-C4'-P energy: -89.473 tors. eta vs tors. theta energy: -147.704 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1665.779371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.779371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.376605 (E_RNA) where: Base-Base interactions energy: -1115.179 where: short stacking energy: -471.802 Base-Backbone interact. energy: -0.208 local terms energy: -552.990229 where: bonds (distance) C4'-P energy: -96.098 bonds (distance) P-C4' energy: -121.302 flat angles C4'-P-C4' energy: -116.308 flat angles P-C4'-P energy: -69.073 tors. eta vs tors. theta energy: -150.210 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1604.731418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.731418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.542606 (E_RNA) where: Base-Base interactions energy: -1122.254 where: short stacking energy: -473.489 Base-Backbone interact. energy: 7.083 local terms energy: -497.372057 where: bonds (distance) C4'-P energy: -93.156 bonds (distance) P-C4' energy: -94.328 flat angles C4'-P-C4' energy: -100.842 flat angles P-C4'-P energy: -65.154 tors. eta vs tors. theta energy: -143.893 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1520.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.544086 (E_RNA) where: Base-Base interactions energy: -1019.018 where: short stacking energy: -416.161 Base-Backbone interact. energy: -3.327 local terms energy: -502.199095 where: bonds (distance) C4'-P energy: -83.064 bonds (distance) P-C4' energy: -107.936 flat angles C4'-P-C4' energy: -118.663 flat angles P-C4'-P energy: -74.536 tors. eta vs tors. theta energy: -117.999 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2271.115238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.115238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.385727 (E_RNA) where: Base-Base interactions energy: -1568.846 where: short stacking energy: -678.161 Base-Backbone interact. energy: -0.089 local terms energy: -704.450395 where: bonds (distance) C4'-P energy: -122.815 bonds (distance) P-C4' energy: -111.619 flat angles C4'-P-C4' energy: -143.124 flat angles P-C4'-P energy: -108.346 tors. eta vs tors. theta energy: -218.547 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2227.182893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.182893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.629982 (E_RNA) where: Base-Base interactions energy: -1546.723 where: short stacking energy: -656.037 Base-Backbone interact. energy: -2.339 local terms energy: -684.568242 where: bonds (distance) C4'-P energy: -126.554 bonds (distance) P-C4' energy: -123.987 flat angles C4'-P-C4' energy: -136.985 flat angles P-C4'-P energy: -89.292 tors. eta vs tors. theta energy: -207.749 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2123.170306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.170306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.522856 (E_RNA) where: Base-Base interactions energy: -1464.327 where: short stacking energy: -600.102 Base-Backbone interact. energy: -2.642 local terms energy: -659.554576 where: bonds (distance) C4'-P energy: -119.000 bonds (distance) P-C4' energy: -110.687 flat angles C4'-P-C4' energy: -127.377 flat angles P-C4'-P energy: -96.663 tors. eta vs tors. theta energy: -205.828 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2058.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.876459 (E_RNA) where: Base-Base interactions energy: -1432.051 where: short stacking energy: -603.255 Base-Backbone interact. energy: -1.368 local terms energy: -628.457051 where: bonds (distance) C4'-P energy: -104.260 bonds (distance) P-C4' energy: -112.438 flat angles C4'-P-C4' energy: -130.986 flat angles P-C4'-P energy: -87.683 tors. eta vs tors. theta energy: -193.089 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2009.916955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.916955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.322200 (E_RNA) where: Base-Base interactions energy: -1374.966 where: short stacking energy: -573.909 Base-Backbone interact. energy: 2.790 local terms energy: -640.146811 where: bonds (distance) C4'-P energy: -111.634 bonds (distance) P-C4' energy: -114.355 flat angles C4'-P-C4' energy: -133.715 flat angles P-C4'-P energy: -89.534 tors. eta vs tors. theta energy: -190.909 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1858.152249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.152249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.170333 (E_RNA) where: Base-Base interactions energy: -1261.487 where: short stacking energy: -529.937 Base-Backbone interact. energy: -0.931 local terms energy: -597.752982 where: bonds (distance) C4'-P energy: -93.496 bonds (distance) P-C4' energy: -114.786 flat angles C4'-P-C4' energy: -120.769 flat angles P-C4'-P energy: -96.590 tors. eta vs tors. theta energy: -172.112 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1790.004007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.004007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.260626 (E_RNA) where: Base-Base interactions energy: -1247.166 where: short stacking energy: -528.691 Base-Backbone interact. energy: -2.322 local terms energy: -544.772325 where: bonds (distance) C4'-P energy: -98.541 bonds (distance) P-C4' energy: -114.073 flat angles C4'-P-C4' energy: -116.224 flat angles P-C4'-P energy: -61.417 tors. eta vs tors. theta energy: -154.517 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1758.498195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.498195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.792964 (E_RNA) where: Base-Base interactions energy: -1205.718 where: short stacking energy: -497.833 Base-Backbone interact. energy: -2.121 local terms energy: -553.953878 where: bonds (distance) C4'-P energy: -111.477 bonds (distance) P-C4' energy: -107.424 flat angles C4'-P-C4' energy: -107.950 flat angles P-C4'-P energy: -77.957 tors. eta vs tors. theta energy: -149.146 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1604.932557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.932557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.532382 (E_RNA) where: Base-Base interactions energy: -1091.379 where: short stacking energy: -465.722 Base-Backbone interact. energy: 3.835 local terms energy: -523.987757 where: bonds (distance) C4'-P energy: -76.947 bonds (distance) P-C4' energy: -120.842 flat angles C4'-P-C4' energy: -115.211 flat angles P-C4'-P energy: -72.685 tors. eta vs tors. theta energy: -138.302 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1419.860259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.860259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.984692 (E_RNA) where: Base-Base interactions energy: -970.442 where: short stacking energy: -399.195 Base-Backbone interact. energy: 2.098 local terms energy: -463.640899 where: bonds (distance) C4'-P energy: -77.396 bonds (distance) P-C4' energy: -109.861 flat angles C4'-P-C4' energy: -111.183 flat angles P-C4'-P energy: -53.044 tors. eta vs tors. theta energy: -112.157 Dist. restrs. and SS energy: 12.124 (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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2281.189649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.189649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.676889 (E_RNA) where: Base-Base interactions energy: -1584.107 where: short stacking energy: -671.584 Base-Backbone interact. energy: -3.457 local terms energy: -697.113535 where: bonds (distance) C4'-P energy: -117.847 bonds (distance) P-C4' energy: -131.616 flat angles C4'-P-C4' energy: -148.266 flat angles P-C4'-P energy: -90.002 tors. eta vs tors. theta energy: -209.382 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2233.163471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.163471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.380026 (E_RNA) where: Base-Base interactions energy: -1536.701 where: short stacking energy: -631.529 Base-Backbone interact. energy: -2.313 local terms energy: -697.365448 where: bonds (distance) C4'-P energy: -123.233 bonds (distance) P-C4' energy: -123.289 flat angles C4'-P-C4' energy: -138.468 flat angles P-C4'-P energy: -102.026 tors. eta vs tors. theta energy: -210.350 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2125.690437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.690437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.676272 (E_RNA) where: Base-Base interactions energy: -1460.986 where: short stacking energy: -621.367 Base-Backbone interact. energy: -2.836 local terms energy: -665.854044 where: bonds (distance) C4'-P energy: -122.712 bonds (distance) P-C4' energy: -106.713 flat angles C4'-P-C4' energy: -130.318 flat angles P-C4'-P energy: -101.080 tors. eta vs tors. theta energy: -205.031 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2102.515147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.515147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.253960 (E_RNA) where: Base-Base interactions energy: -1443.932 where: short stacking energy: -601.226 Base-Backbone interact. energy: -1.685 local terms energy: -659.636509 where: bonds (distance) C4'-P energy: -108.059 bonds (distance) P-C4' energy: -113.208 flat angles C4'-P-C4' energy: -146.748 flat angles P-C4'-P energy: -92.205 tors. eta vs tors. theta energy: -199.416 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1981.691657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.691657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.716750 (E_RNA) where: Base-Base interactions energy: -1356.231 where: short stacking energy: -573.232 Base-Backbone interact. energy: -1.165 local terms energy: -627.320031 where: bonds (distance) C4'-P energy: -118.085 bonds (distance) P-C4' energy: -117.853 flat angles C4'-P-C4' energy: -129.358 flat angles P-C4'-P energy: -76.966 tors. eta vs tors. theta energy: -185.058 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1887.351849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.351849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.887443 (E_RNA) where: Base-Base interactions energy: -1300.507 where: short stacking energy: -554.226 Base-Backbone interact. energy: -2.367 local terms energy: -590.013784 where: bonds (distance) C4'-P energy: -111.638 bonds (distance) P-C4' energy: -115.744 flat angles C4'-P-C4' energy: -115.015 flat angles P-C4'-P energy: -69.854 tors. eta vs tors. theta energy: -177.763 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1775.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.047109 (E_RNA) where: Base-Base interactions energy: -1218.968 where: short stacking energy: -528.222 Base-Backbone interact. energy: -2.607 local terms energy: -558.471852 where: bonds (distance) C4'-P energy: -102.056 bonds (distance) P-C4' energy: -93.504 flat angles C4'-P-C4' energy: -119.718 flat angles P-C4'-P energy: -86.493 tors. eta vs tors. theta energy: -156.701 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1711.854805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.854805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.576094 (E_RNA) where: Base-Base interactions energy: -1200.647 where: short stacking energy: -494.473 Base-Backbone interact. energy: -0.340 local terms energy: -514.588684 where: bonds (distance) C4'-P energy: -101.238 bonds (distance) P-C4' energy: -96.804 flat angles C4'-P-C4' energy: -111.839 flat angles P-C4'-P energy: -61.151 tors. eta vs tors. theta energy: -143.557 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1578.494340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.494340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.505223 (E_RNA) where: Base-Base interactions energy: -1060.950 where: short stacking energy: -438.721 Base-Backbone interact. energy: 3.108 local terms energy: -523.662798 where: bonds (distance) C4'-P energy: -99.478 bonds (distance) P-C4' energy: -111.690 flat angles C4'-P-C4' energy: -117.708 flat angles P-C4'-P energy: -62.861 tors. eta vs tors. theta energy: -131.925 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1455.126781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.126781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.935401 (E_RNA) where: Base-Base interactions energy: -991.209 where: short stacking energy: -401.863 Base-Backbone interact. energy: 1.718 local terms energy: -470.444575 where: bonds (distance) C4'-P energy: -83.155 bonds (distance) P-C4' energy: -111.230 flat angles C4'-P-C4' energy: -97.725 flat angles P-C4'-P energy: -74.952 tors. eta vs tors. theta energy: -103.384 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2290.202088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.202088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.859701 (E_RNA) where: Base-Base interactions energy: -1602.421 where: short stacking energy: -673.996 Base-Backbone interact. energy: 1.762 local terms energy: -692.200784 where: bonds (distance) C4'-P energy: -121.968 bonds (distance) P-C4' energy: -127.277 flat angles C4'-P-C4' energy: -137.694 flat angles P-C4'-P energy: -92.701 tors. eta vs tors. theta energy: -212.560 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2227.955975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.955975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.421578 (E_RNA) where: Base-Base interactions energy: -1533.140 where: short stacking energy: -631.061 Base-Backbone interact. energy: -3.115 local terms energy: -694.166194 where: bonds (distance) C4'-P energy: -124.306 bonds (distance) P-C4' energy: -125.778 flat angles C4'-P-C4' energy: -149.338 flat angles P-C4'-P energy: -96.027 tors. eta vs tors. theta energy: -198.717 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2121.451079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.451079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.533128 (E_RNA) where: Base-Base interactions energy: -1460.350 where: short stacking energy: -605.691 Base-Backbone interact. energy: -2.279 local terms energy: -660.904472 where: bonds (distance) C4'-P energy: -108.032 bonds (distance) P-C4' energy: -122.615 flat angles C4'-P-C4' energy: -141.683 flat angles P-C4'-P energy: -94.786 tors. eta vs tors. theta energy: -193.788 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2054.615028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.615028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.244047 (E_RNA) where: Base-Base interactions energy: -1420.319 where: short stacking energy: -622.079 Base-Backbone interact. energy: -1.980 local terms energy: -633.945540 where: bonds (distance) C4'-P energy: -98.856 bonds (distance) P-C4' energy: -118.203 flat angles C4'-P-C4' energy: -130.397 flat angles P-C4'-P energy: -83.147 tors. eta vs tors. theta energy: -203.342 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1948.137250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.137250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.140597 (E_RNA) where: Base-Base interactions energy: -1344.450 where: short stacking energy: -555.253 Base-Backbone interact. energy: -3.451 local terms energy: -604.240096 where: bonds (distance) C4'-P energy: -101.240 bonds (distance) P-C4' energy: -110.145 flat angles C4'-P-C4' energy: -141.003 flat angles P-C4'-P energy: -74.375 tors. eta vs tors. theta energy: -177.477 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1883.209961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.209961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.374191 (E_RNA) where: Base-Base interactions energy: -1302.186 where: short stacking energy: -550.340 Base-Backbone interact. energy: -1.028 local terms energy: -583.160062 where: bonds (distance) C4'-P energy: -105.038 bonds (distance) P-C4' energy: -102.489 flat angles C4'-P-C4' energy: -120.439 flat angles P-C4'-P energy: -87.220 tors. eta vs tors. theta energy: -167.974 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1809.245199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.245199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.789955 (E_RNA) where: Base-Base interactions energy: -1243.552 where: short stacking energy: -510.470 Base-Backbone interact. energy: -1.355 local terms energy: -566.882794 where: bonds (distance) C4'-P energy: -91.346 bonds (distance) P-C4' energy: -94.815 flat angles C4'-P-C4' energy: -138.051 flat angles P-C4'-P energy: -80.743 tors. eta vs tors. theta energy: -161.928 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1686.722916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.722916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.079222 (E_RNA) where: Base-Base interactions energy: -1180.595 where: short stacking energy: -496.254 Base-Backbone interact. energy: -2.052 local terms energy: -507.432460 where: bonds (distance) C4'-P energy: -91.945 bonds (distance) P-C4' energy: -99.217 flat angles C4'-P-C4' energy: -119.492 flat angles P-C4'-P energy: -52.915 tors. eta vs tors. theta energy: -143.863 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1575.954833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.954833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.208804 (E_RNA) where: Base-Base interactions energy: -1106.325 where: short stacking energy: -457.740 Base-Backbone interact. energy: -2.833 local terms energy: -479.051214 where: bonds (distance) C4'-P energy: -82.324 bonds (distance) P-C4' energy: -101.277 flat angles C4'-P-C4' energy: -104.200 flat angles P-C4'-P energy: -66.802 tors. eta vs tors. theta energy: -124.449 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1478.988974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.988974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.383211 (E_RNA) where: Base-Base interactions energy: -1012.447 where: short stacking energy: -408.088 Base-Backbone interact. energy: 5.219 local terms energy: -476.155167 where: bonds (distance) C4'-P energy: -100.413 bonds (distance) P-C4' energy: -98.515 flat angles C4'-P-C4' energy: -97.921 flat angles P-C4'-P energy: -61.012 tors. eta vs tors. theta energy: -118.293 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2259.522782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.522782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.388059 (E_RNA) where: Base-Base interactions energy: -1558.930 where: short stacking energy: -652.641 Base-Backbone interact. energy: -3.478 local terms energy: -699.979346 where: bonds (distance) C4'-P energy: -130.006 bonds (distance) P-C4' energy: -117.972 flat angles C4'-P-C4' energy: -148.578 flat angles P-C4'-P energy: -95.772 tors. eta vs tors. theta energy: -207.652 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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2240.556303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.556303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.494601 (E_RNA) where: Base-Base interactions energy: -1549.675 where: short stacking energy: -646.211 Base-Backbone interact. energy: -2.572 local terms energy: -691.247807 where: bonds (distance) C4'-P energy: -118.385 bonds (distance) P-C4' energy: -124.528 flat angles C4'-P-C4' energy: -138.752 flat angles P-C4'-P energy: -91.050 tors. eta vs tors. theta energy: -218.533 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2115.976491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.976491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.125816 (E_RNA) where: Base-Base interactions energy: -1455.711 where: short stacking energy: -605.325 Base-Backbone interact. energy: -0.195 local terms energy: -662.220750 where: bonds (distance) C4'-P energy: -113.840 bonds (distance) P-C4' energy: -120.844 flat angles C4'-P-C4' energy: -140.975 flat angles P-C4'-P energy: -91.399 tors. eta vs tors. theta energy: -195.163 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2075.193084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.193084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.125999 (E_RNA) where: Base-Base interactions energy: -1453.354 where: short stacking energy: -616.363 Base-Backbone interact. energy: 0.413 local terms energy: -625.185650 where: bonds (distance) C4'-P energy: -108.321 bonds (distance) P-C4' energy: -97.310 flat angles C4'-P-C4' energy: -154.103 flat angles P-C4'-P energy: -78.607 tors. eta vs tors. theta energy: -186.845 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1969.117352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.117352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.358931 (E_RNA) where: Base-Base interactions energy: -1343.607 where: short stacking energy: -549.020 Base-Backbone interact. energy: -1.660 local terms energy: -626.091692 where: bonds (distance) C4'-P energy: -127.495 bonds (distance) P-C4' energy: -110.461 flat angles C4'-P-C4' energy: -129.262 flat angles P-C4'-P energy: -84.968 tors. eta vs tors. theta energy: -173.905 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1846.489873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.489873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.388413 (E_RNA) where: Base-Base interactions energy: -1274.836 where: short stacking energy: -532.824 Base-Backbone interact. energy: 3.498 local terms energy: -579.051050 where: bonds (distance) C4'-P energy: -105.871 bonds (distance) P-C4' energy: -98.719 flat angles C4'-P-C4' energy: -122.920 flat angles P-C4'-P energy: -80.766 tors. eta vs tors. theta energy: -170.775 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1825.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.864475 (E_RNA) where: Base-Base interactions energy: -1282.823 where: short stacking energy: -526.196 Base-Backbone interact. energy: -4.943 local terms energy: -540.098441 where: bonds (distance) C4'-P energy: -94.787 bonds (distance) P-C4' energy: -89.935 flat angles C4'-P-C4' energy: -112.188 flat angles P-C4'-P energy: -83.691 tors. eta vs tors. theta energy: -159.498 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1724.888467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.888467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.936432 (E_RNA) where: Base-Base interactions energy: -1183.730 where: short stacking energy: -496.923 Base-Backbone interact. energy: -1.409 local terms energy: -543.796773 where: bonds (distance) C4'-P energy: -92.702 bonds (distance) P-C4' energy: -114.922 flat angles C4'-P-C4' energy: -116.051 flat angles P-C4'-P energy: -72.386 tors. eta vs tors. theta energy: -147.737 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1583.657218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.657218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.617651 (E_RNA) where: Base-Base interactions energy: -1073.892 where: short stacking energy: -427.936 Base-Backbone interact. energy: -0.373 local terms energy: -514.352624 where: bonds (distance) C4'-P energy: -98.464 bonds (distance) P-C4' energy: -93.079 flat angles C4'-P-C4' energy: -123.476 flat angles P-C4'-P energy: -69.153 tors. eta vs tors. theta energy: -130.180 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1470.345417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.345417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.131446 (E_RNA) where: Base-Base interactions energy: -1020.765 where: short stacking energy: -438.405 Base-Backbone interact. energy: 3.579 local terms energy: -456.945681 where: bonds (distance) C4'-P energy: -85.966 bonds (distance) P-C4' energy: -88.620 flat angles C4'-P-C4' energy: -113.407 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -124.994 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2286.045511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.045511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.574573 (E_RNA) where: Base-Base interactions energy: -1571.507 where: short stacking energy: -657.718 Base-Backbone interact. energy: -0.910 local terms energy: -716.157866 where: bonds (distance) C4'-P energy: -135.352 bonds (distance) P-C4' energy: -112.565 flat angles C4'-P-C4' energy: -140.496 flat angles P-C4'-P energy: -109.269 tors. eta vs tors. theta energy: -218.477 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2237.067330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.067330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.353557 (E_RNA) where: Base-Base interactions energy: -1559.173 where: short stacking energy: -652.170 Base-Backbone interact. energy: 0.993 local terms energy: -684.173326 where: bonds (distance) C4'-P energy: -116.692 bonds (distance) P-C4' energy: -134.909 flat angles C4'-P-C4' energy: -136.412 flat angles P-C4'-P energy: -88.785 tors. eta vs tors. theta energy: -207.376 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: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2125.018495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.018495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.201194 (E_RNA) where: Base-Base interactions energy: -1458.348 where: short stacking energy: -618.176 Base-Backbone interact. energy: -2.062 local terms energy: -666.791421 where: bonds (distance) C4'-P energy: -108.100 bonds (distance) P-C4' energy: -123.895 flat angles C4'-P-C4' energy: -139.120 flat angles P-C4'-P energy: -92.070 tors. eta vs tors. theta energy: -203.607 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2063.880020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.880020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.185741 (E_RNA) where: Base-Base interactions energy: -1431.925 where: short stacking energy: -588.199 Base-Backbone interact. energy: -1.567 local terms energy: -631.694424 where: bonds (distance) C4'-P energy: -112.124 bonds (distance) P-C4' energy: -95.999 flat angles C4'-P-C4' energy: -126.143 flat angles P-C4'-P energy: -107.945 tors. eta vs tors. theta energy: -189.483 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1923.488196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.488196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.032864 (E_RNA) where: Base-Base interactions energy: -1322.965 where: short stacking energy: -564.816 Base-Backbone interact. energy: -0.669 local terms energy: -603.398702 where: bonds (distance) C4'-P energy: -109.566 bonds (distance) P-C4' energy: -116.609 flat angles C4'-P-C4' energy: -121.019 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -180.263 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1880.768158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.768158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.143420 (E_RNA) where: Base-Base interactions energy: -1306.714 where: short stacking energy: -544.009 Base-Backbone interact. energy: -1.691 local terms energy: -574.738606 where: bonds (distance) C4'-P energy: -94.849 bonds (distance) P-C4' energy: -82.249 flat angles C4'-P-C4' energy: -140.749 flat angles P-C4'-P energy: -89.956 tors. eta vs tors. theta energy: -166.935 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1836.441531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.441531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.006842 (E_RNA) where: Base-Base interactions energy: -1256.410 where: short stacking energy: -514.173 Base-Backbone interact. energy: -1.886 local terms energy: -580.710087 where: bonds (distance) C4'-P energy: -103.301 bonds (distance) P-C4' energy: -105.991 flat angles C4'-P-C4' energy: -125.083 flat angles P-C4'-P energy: -79.285 tors. eta vs tors. theta energy: -167.050 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1621.956532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.956532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.798602 (E_RNA) where: Base-Base interactions energy: -1119.983 where: short stacking energy: -457.391 Base-Backbone interact. energy: -4.818 local terms energy: -500.997491 where: bonds (distance) C4'-P energy: -94.819 bonds (distance) P-C4' energy: -99.291 flat angles C4'-P-C4' energy: -108.176 flat angles P-C4'-P energy: -74.293 tors. eta vs tors. theta energy: -124.418 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1564.434227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.434227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.893237 (E_RNA) where: Base-Base interactions energy: -1069.702 where: short stacking energy: -438.838 Base-Backbone interact. energy: -0.620 local terms energy: -497.571885 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -108.173 flat angles C4'-P-C4' energy: -108.857 flat angles P-C4'-P energy: -74.034 tors. eta vs tors. theta energy: -124.155 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1528.095530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.095530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.152400 (E_RNA) where: Base-Base interactions energy: -1047.326 where: short stacking energy: -410.742 Base-Backbone interact. energy: -0.694 local terms energy: -488.131929 where: bonds (distance) C4'-P energy: -96.428 bonds (distance) P-C4' energy: -81.109 flat angles C4'-P-C4' energy: -111.518 flat angles P-C4'-P energy: -77.063 tors. eta vs tors. theta energy: -122.014 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2284.813427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.813427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.389277 (E_RNA) where: Base-Base interactions energy: -1575.204 where: short stacking energy: -643.170 Base-Backbone interact. energy: -1.493 local terms energy: -709.692660 where: bonds (distance) C4'-P energy: -125.994 bonds (distance) P-C4' energy: -121.792 flat angles C4'-P-C4' energy: -137.489 flat angles P-C4'-P energy: -105.614 tors. eta vs tors. theta energy: -218.803 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2209.954762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.954762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.568808 (E_RNA) where: Base-Base interactions energy: -1518.157 where: short stacking energy: -641.283 Base-Backbone interact. energy: 0.864 local terms energy: -696.276140 where: bonds (distance) C4'-P energy: -118.703 bonds (distance) P-C4' energy: -124.971 flat angles C4'-P-C4' energy: -133.498 flat angles P-C4'-P energy: -106.105 tors. eta vs tors. theta energy: -213.000 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2078.079362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.079362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.893844 (E_RNA) where: Base-Base interactions energy: -1453.523 where: short stacking energy: -597.438 Base-Backbone interact. energy: -1.680 local terms energy: -625.690285 where: bonds (distance) C4'-P energy: -115.987 bonds (distance) P-C4' energy: -109.270 flat angles C4'-P-C4' energy: -130.920 flat angles P-C4'-P energy: -83.788 tors. eta vs tors. theta energy: -185.725 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2064.715008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.715008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.138338 (E_RNA) where: Base-Base interactions energy: -1458.318 where: short stacking energy: -620.484 Base-Backbone interact. energy: 0.345 local terms energy: -610.166142 where: bonds (distance) C4'-P energy: -100.763 bonds (distance) P-C4' energy: -116.467 flat angles C4'-P-C4' energy: -124.861 flat angles P-C4'-P energy: -83.530 tors. eta vs tors. theta energy: -184.545 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1970.126972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.126972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.115047 (E_RNA) where: Base-Base interactions energy: -1380.081 where: short stacking energy: -556.026 Base-Backbone interact. energy: -2.111 local terms energy: -590.922525 where: bonds (distance) C4'-P energy: -110.093 bonds (distance) P-C4' energy: -91.348 flat angles C4'-P-C4' energy: -127.604 flat angles P-C4'-P energy: -80.662 tors. eta vs tors. theta energy: -181.217 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1863.921062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.921062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.869637 (E_RNA) where: Base-Base interactions energy: -1295.328 where: short stacking energy: -530.328 Base-Backbone interact. energy: -1.444 local terms energy: -571.097455 where: bonds (distance) C4'-P energy: -97.546 bonds (distance) P-C4' energy: -99.396 flat angles C4'-P-C4' energy: -126.146 flat angles P-C4'-P energy: -79.940 tors. eta vs tors. theta energy: -168.070 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1834.670848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.670848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.660443 (E_RNA) where: Base-Base interactions energy: -1257.860 where: short stacking energy: -491.510 Base-Backbone interact. energy: -1.201 local terms energy: -578.599644 where: bonds (distance) C4'-P energy: -96.758 bonds (distance) P-C4' energy: -110.935 flat angles C4'-P-C4' energy: -125.786 flat angles P-C4'-P energy: -77.449 tors. eta vs tors. theta energy: -167.671 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1624.287261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.287261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.359063 (E_RNA) where: Base-Base interactions energy: -1103.828 where: short stacking energy: -477.659 Base-Backbone interact. energy: -0.466 local terms energy: -526.065000 where: bonds (distance) C4'-P energy: -96.246 bonds (distance) P-C4' energy: -102.653 flat angles C4'-P-C4' energy: -120.419 flat angles P-C4'-P energy: -79.305 tors. eta vs tors. theta energy: -127.442 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1570.581284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.581284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.335896 (E_RNA) where: Base-Base interactions energy: -1068.521 where: short stacking energy: -408.384 Base-Backbone interact. energy: -3.032 local terms energy: -502.782351 where: bonds (distance) C4'-P energy: -105.041 bonds (distance) P-C4' energy: -97.964 flat angles C4'-P-C4' energy: -104.067 flat angles P-C4'-P energy: -70.901 tors. eta vs tors. theta energy: -124.810 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1534.074895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.074895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.632697 (E_RNA) where: Base-Base interactions energy: -1030.772 where: short stacking energy: -425.710 Base-Backbone interact. energy: -2.798 local terms energy: -510.062094 where: bonds (distance) C4'-P energy: -107.604 bonds (distance) P-C4' energy: -96.861 flat angles C4'-P-C4' energy: -121.795 flat angles P-C4'-P energy: -61.880 tors. eta vs tors. theta energy: -121.921 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2262.130938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.130938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.385626 (E_RNA) where: Base-Base interactions energy: -1569.028 where: short stacking energy: -659.944 Base-Backbone interact. energy: -2.025 local terms energy: -693.332876 where: bonds (distance) C4'-P energy: -116.683 bonds (distance) P-C4' energy: -118.859 flat angles C4'-P-C4' energy: -147.159 flat angles P-C4'-P energy: -105.101 tors. eta vs tors. theta energy: -205.531 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2199.226700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.226700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.769910 (E_RNA) where: Base-Base interactions energy: -1532.361 where: short stacking energy: -640.731 Base-Backbone interact. energy: -1.686 local terms energy: -668.723055 where: bonds (distance) C4'-P energy: -127.117 bonds (distance) P-C4' energy: -114.288 flat angles C4'-P-C4' energy: -138.578 flat angles P-C4'-P energy: -81.925 tors. eta vs tors. theta energy: -206.814 Dist. restrs. and SS energy: 3.543 (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: 268 Temperature: 1.000000 Total energy: -2102.628677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.628677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.261436 (E_RNA) where: Base-Base interactions energy: -1444.615 where: short stacking energy: -611.546 Base-Backbone interact. energy: -0.065 local terms energy: -659.581275 where: bonds (distance) C4'-P energy: -122.289 bonds (distance) P-C4' energy: -112.707 flat angles C4'-P-C4' energy: -132.688 flat angles P-C4'-P energy: -93.062 tors. eta vs tors. theta energy: -198.835 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2066.234272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.234272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.041923 (E_RNA) where: Base-Base interactions energy: -1416.713 where: short stacking energy: -628.817 Base-Backbone interact. energy: -3.813 local terms energy: -648.515721 where: bonds (distance) C4'-P energy: -97.262 bonds (distance) P-C4' energy: -123.436 flat angles C4'-P-C4' energy: -143.298 flat angles P-C4'-P energy: -83.331 tors. eta vs tors. theta energy: -201.189 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1932.059805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.059805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.143733 (E_RNA) where: Base-Base interactions energy: -1344.526 where: short stacking energy: -563.545 Base-Backbone interact. energy: -0.173 local terms energy: -591.444625 where: bonds (distance) C4'-P energy: -109.529 bonds (distance) P-C4' energy: -111.361 flat angles C4'-P-C4' energy: -123.383 flat angles P-C4'-P energy: -81.931 tors. eta vs tors. theta energy: -165.240 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1887.859600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.859600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.692952 (E_RNA) where: Base-Base interactions energy: -1325.284 where: short stacking energy: -549.025 Base-Backbone interact. energy: -4.441 local terms energy: -559.967414 where: bonds (distance) C4'-P energy: -95.779 bonds (distance) P-C4' energy: -109.265 flat angles C4'-P-C4' energy: -125.337 flat angles P-C4'-P energy: -68.014 tors. eta vs tors. theta energy: -161.573 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1785.175563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.175563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.194276 (E_RNA) where: Base-Base interactions energy: -1228.324 where: short stacking energy: -504.622 Base-Backbone interact. energy: -1.142 local terms energy: -557.728533 where: bonds (distance) C4'-P energy: -107.397 bonds (distance) P-C4' energy: -101.064 flat angles C4'-P-C4' energy: -122.415 flat angles P-C4'-P energy: -65.176 tors. eta vs tors. theta energy: -161.677 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1651.187738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.187738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.554332 (E_RNA) where: Base-Base interactions energy: -1126.600 where: short stacking energy: -429.385 Base-Backbone interact. energy: -1.596 local terms energy: -526.357726 where: bonds (distance) C4'-P energy: -113.141 bonds (distance) P-C4' energy: -102.911 flat angles C4'-P-C4' energy: -103.975 flat angles P-C4'-P energy: -76.228 tors. eta vs tors. theta energy: -130.102 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1647.260247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.260247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.359750 (E_RNA) where: Base-Base interactions energy: -1114.589 where: short stacking energy: -456.475 Base-Backbone interact. energy: -0.348 local terms energy: -536.422620 where: bonds (distance) C4'-P energy: -111.963 bonds (distance) P-C4' energy: -108.294 flat angles C4'-P-C4' energy: -116.917 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -140.458 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1523.146535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.146535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.081433 (E_RNA) where: Base-Base interactions energy: -1075.935 where: short stacking energy: -414.927 Base-Backbone interact. energy: -0.701 local terms energy: -450.446216 where: bonds (distance) C4'-P energy: -80.393 bonds (distance) P-C4' energy: -80.864 flat angles C4'-P-C4' energy: -112.381 flat angles P-C4'-P energy: -62.098 tors. eta vs tors. theta energy: -114.710 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2258.388081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.388081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.725649 (E_RNA) where: Base-Base interactions energy: -1563.490 where: short stacking energy: -663.455 Base-Backbone interact. energy: -1.657 local terms energy: -695.579159 where: bonds (distance) C4'-P energy: -111.261 bonds (distance) P-C4' energy: -132.436 flat angles C4'-P-C4' energy: -147.147 flat angles P-C4'-P energy: -93.323 tors. eta vs tors. theta energy: -211.412 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2199.212786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.212786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.792715 (E_RNA) where: Base-Base interactions energy: -1519.145 where: short stacking energy: -607.910 Base-Backbone interact. energy: -3.072 local terms energy: -680.576342 where: bonds (distance) C4'-P energy: -123.321 bonds (distance) P-C4' energy: -120.137 flat angles C4'-P-C4' energy: -134.360 flat angles P-C4'-P energy: -100.235 tors. eta vs tors. theta energy: -202.524 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2136.810896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.810896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.013350 (E_RNA) where: Base-Base interactions energy: -1485.234 where: short stacking energy: -644.051 Base-Backbone interact. energy: -1.575 local terms energy: -653.204092 where: bonds (distance) C4'-P energy: -109.579 bonds (distance) P-C4' energy: -114.474 flat angles C4'-P-C4' energy: -132.879 flat angles P-C4'-P energy: -94.770 tors. eta vs tors. theta energy: -201.502 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2070.974979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.974979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.446679 (E_RNA) where: Base-Base interactions energy: -1424.696 where: short stacking energy: -609.691 Base-Backbone interact. energy: -2.480 local terms energy: -646.270718 where: bonds (distance) C4'-P energy: -107.406 bonds (distance) P-C4' energy: -113.960 flat angles C4'-P-C4' energy: -146.981 flat angles P-C4'-P energy: -81.023 tors. eta vs tors. theta energy: -196.901 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1931.063837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.063837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.721350 (E_RNA) where: Base-Base interactions energy: -1332.146 where: short stacking energy: -545.375 Base-Backbone interact. energy: -0.344 local terms energy: -601.231369 where: bonds (distance) C4'-P energy: -120.986 bonds (distance) P-C4' energy: -100.335 flat angles C4'-P-C4' energy: -129.939 flat angles P-C4'-P energy: -80.921 tors. eta vs tors. theta energy: -169.050 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1843.098816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.098816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.576638 (E_RNA) where: Base-Base interactions energy: -1252.388 where: short stacking energy: -511.258 Base-Backbone interact. energy: -2.561 local terms energy: -591.627653 where: bonds (distance) C4'-P energy: -107.070 bonds (distance) P-C4' energy: -114.832 flat angles C4'-P-C4' energy: -112.704 flat angles P-C4'-P energy: -92.521 tors. eta vs tors. theta energy: -164.500 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1793.549749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.549749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.923339 (E_RNA) where: Base-Base interactions energy: -1226.970 where: short stacking energy: -513.474 Base-Backbone interact. energy: 3.574 local terms energy: -572.527341 where: bonds (distance) C4'-P energy: -89.763 bonds (distance) P-C4' energy: -114.193 flat angles C4'-P-C4' energy: -135.680 flat angles P-C4'-P energy: -78.923 tors. eta vs tors. theta energy: -153.967 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1660.906830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.906830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.681563 (E_RNA) where: Base-Base interactions energy: -1134.633 where: short stacking energy: -481.140 Base-Backbone interact. energy: -2.600 local terms energy: -527.448408 where: bonds (distance) C4'-P energy: -91.831 bonds (distance) P-C4' energy: -108.224 flat angles C4'-P-C4' energy: -112.672 flat angles P-C4'-P energy: -69.338 tors. eta vs tors. theta energy: -145.384 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1644.726606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.726606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.318362 (E_RNA) where: Base-Base interactions energy: -1116.434 where: short stacking energy: -465.458 Base-Backbone interact. energy: 0.484 local terms energy: -534.368156 where: bonds (distance) C4'-P energy: -85.630 bonds (distance) P-C4' energy: -102.631 flat angles C4'-P-C4' energy: -116.335 flat angles P-C4'-P energy: -82.489 tors. eta vs tors. theta energy: -147.283 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1523.587175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.587175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.409457 (E_RNA) where: Base-Base interactions energy: -1049.672 where: short stacking energy: -431.164 Base-Backbone interact. energy: 6.313 local terms energy: -483.050040 where: bonds (distance) C4'-P energy: -85.037 bonds (distance) P-C4' energy: -96.103 flat angles C4'-P-C4' energy: -111.112 flat angles P-C4'-P energy: -78.253 tors. eta vs tors. theta energy: -112.545 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2293.359465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.359465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.099459 (E_RNA) where: Base-Base interactions energy: -1601.075 where: short stacking energy: -674.011 Base-Backbone interact. energy: -1.521 local terms energy: -692.503023 where: bonds (distance) C4'-P energy: -111.684 bonds (distance) P-C4' energy: -113.149 flat angles C4'-P-C4' energy: -154.920 flat angles P-C4'-P energy: -99.525 tors. eta vs tors. theta energy: -213.225 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2220.487867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.487867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.176710 (E_RNA) where: Base-Base interactions energy: -1526.275 where: short stacking energy: -641.332 Base-Backbone interact. energy: -3.060 local terms energy: -696.840949 where: bonds (distance) C4'-P energy: -125.902 bonds (distance) P-C4' energy: -123.949 flat angles C4'-P-C4' energy: -143.131 flat angles P-C4'-P energy: -89.353 tors. eta vs tors. theta energy: -214.506 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2102.414791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.414791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.510649 (E_RNA) where: Base-Base interactions energy: -1458.678 where: short stacking energy: -611.505 Base-Backbone interact. energy: -2.686 local terms energy: -643.146612 where: bonds (distance) C4'-P energy: -113.069 bonds (distance) P-C4' energy: -124.094 flat angles C4'-P-C4' energy: -137.084 flat angles P-C4'-P energy: -75.157 tors. eta vs tors. theta energy: -193.742 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2046.081358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.081358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.011249 (E_RNA) where: Base-Base interactions energy: -1434.755 where: short stacking energy: -573.122 Base-Backbone interact. energy: -3.589 local terms energy: -611.666956 where: bonds (distance) C4'-P energy: -88.317 bonds (distance) P-C4' energy: -105.064 flat angles C4'-P-C4' energy: -130.068 flat angles P-C4'-P energy: -103.260 tors. eta vs tors. theta energy: -184.958 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1959.412202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.412202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.635701 (E_RNA) where: Base-Base interactions energy: -1351.884 where: short stacking energy: -554.136 Base-Backbone interact. energy: 0.896 local terms energy: -611.648258 where: bonds (distance) C4'-P energy: -119.766 bonds (distance) P-C4' energy: -107.176 flat angles C4'-P-C4' energy: -132.554 flat angles P-C4'-P energy: -71.841 tors. eta vs tors. theta energy: -180.311 Dist. restrs. and SS energy: 3.223 (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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1866.815340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.815340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.347130 (E_RNA) where: Base-Base interactions energy: -1289.754 where: short stacking energy: -546.654 Base-Backbone interact. energy: -0.097 local terms energy: -579.496019 where: bonds (distance) C4'-P energy: -94.317 bonds (distance) P-C4' energy: -111.151 flat angles C4'-P-C4' energy: -120.759 flat angles P-C4'-P energy: -81.690 tors. eta vs tors. theta energy: -171.579 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1747.545804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.545804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.178609 (E_RNA) where: Base-Base interactions energy: -1172.334 where: short stacking energy: -486.867 Base-Backbone interact. energy: -2.178 local terms energy: -578.666623 where: bonds (distance) C4'-P energy: -109.908 bonds (distance) P-C4' energy: -111.053 flat angles C4'-P-C4' energy: -133.109 flat angles P-C4'-P energy: -81.429 tors. eta vs tors. theta energy: -143.168 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1678.050628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.050628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.706210 (E_RNA) where: Base-Base interactions energy: -1196.498 where: short stacking energy: -502.061 Base-Backbone interact. energy: -2.358 local terms energy: -483.849852 where: bonds (distance) C4'-P energy: -79.285 bonds (distance) P-C4' energy: -81.444 flat angles C4'-P-C4' energy: -122.220 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -132.720 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1592.140043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.140043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.204939 (E_RNA) where: Base-Base interactions energy: -1114.893 where: short stacking energy: -446.601 Base-Backbone interact. energy: -0.707 local terms energy: -478.604392 where: bonds (distance) C4'-P energy: -71.173 bonds (distance) P-C4' energy: -99.738 flat angles C4'-P-C4' energy: -113.565 flat angles P-C4'-P energy: -69.232 tors. eta vs tors. theta energy: -124.896 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1466.024852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.024852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.275258 (E_RNA) where: Base-Base interactions energy: -1008.073 where: short stacking energy: -401.178 Base-Backbone interact. energy: 0.771 local terms energy: -463.972563 where: bonds (distance) C4'-P energy: -79.406 bonds (distance) P-C4' energy: -98.934 flat angles C4'-P-C4' energy: -115.454 flat angles P-C4'-P energy: -59.004 tors. eta vs tors. theta energy: -111.174 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2252.283778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.986282 (E_RNA) where: Base-Base interactions energy: -1572.828 where: short stacking energy: -640.781 Base-Backbone interact. energy: -3.245 local terms energy: -677.913858 where: bonds (distance) C4'-P energy: -120.420 bonds (distance) P-C4' energy: -118.497 flat angles C4'-P-C4' energy: -140.915 flat angles P-C4'-P energy: -89.061 tors. eta vs tors. theta energy: -209.021 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2237.194705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.194705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.298772 (E_RNA) where: Base-Base interactions energy: -1556.856 where: short stacking energy: -660.066 Base-Backbone interact. energy: -1.636 local terms energy: -681.806753 where: bonds (distance) C4'-P energy: -117.308 bonds (distance) P-C4' energy: -121.104 flat angles C4'-P-C4' energy: -142.827 flat angles P-C4'-P energy: -89.679 tors. eta vs tors. theta energy: -210.889 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2114.363373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.363373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.284138 (E_RNA) where: Base-Base interactions energy: -1446.707 where: short stacking energy: -603.788 Base-Backbone interact. energy: 3.938 local terms energy: -673.514938 where: bonds (distance) C4'-P energy: -117.548 bonds (distance) P-C4' energy: -122.145 flat angles C4'-P-C4' energy: -137.373 flat angles P-C4'-P energy: -99.090 tors. eta vs tors. theta energy: -197.359 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2096.152181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.152181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.973420 (E_RNA) where: Base-Base interactions energy: -1427.217 where: short stacking energy: -605.757 Base-Backbone interact. energy: -2.102 local terms energy: -670.653781 where: bonds (distance) C4'-P energy: -122.877 bonds (distance) P-C4' energy: -118.856 flat angles C4'-P-C4' energy: -137.146 flat angles P-C4'-P energy: -92.718 tors. eta vs tors. theta energy: -199.057 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1896.560121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.560121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.738505 (E_RNA) where: Base-Base interactions energy: -1305.212 where: short stacking energy: -535.313 Base-Backbone interact. energy: -1.885 local terms energy: -591.641795 where: bonds (distance) C4'-P energy: -115.256 bonds (distance) P-C4' energy: -110.691 flat angles C4'-P-C4' energy: -119.103 flat angles P-C4'-P energy: -79.873 tors. eta vs tors. theta energy: -166.718 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1862.743359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.743359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.920761 (E_RNA) where: Base-Base interactions energy: -1287.811 where: short stacking energy: -530.290 Base-Backbone interact. energy: -1.968 local terms energy: -576.142255 where: bonds (distance) C4'-P energy: -99.441 bonds (distance) P-C4' energy: -105.144 flat angles C4'-P-C4' energy: -123.735 flat angles P-C4'-P energy: -75.372 tors. eta vs tors. theta energy: -172.451 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1772.400383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.400383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.624077 (E_RNA) where: Base-Base interactions energy: -1202.264 where: short stacking energy: -488.903 Base-Backbone interact. energy: -0.787 local terms energy: -572.572609 where: bonds (distance) C4'-P energy: -105.100 bonds (distance) P-C4' energy: -107.907 flat angles C4'-P-C4' energy: -118.605 flat angles P-C4'-P energy: -80.966 tors. eta vs tors. theta energy: -159.994 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1666.817351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.817351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.109891 (E_RNA) where: Base-Base interactions energy: -1132.910 where: short stacking energy: -462.753 Base-Backbone interact. energy: 4.608 local terms energy: -540.808597 where: bonds (distance) C4'-P energy: -96.383 bonds (distance) P-C4' energy: -116.332 flat angles C4'-P-C4' energy: -108.325 flat angles P-C4'-P energy: -85.921 tors. eta vs tors. theta energy: -133.848 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1600.936322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.936322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.690128 (E_RNA) where: Base-Base interactions energy: -1058.674 where: short stacking energy: -438.031 Base-Backbone interact. energy: -1.216 local terms energy: -547.800411 where: bonds (distance) C4'-P energy: -97.756 bonds (distance) P-C4' energy: -117.640 flat angles C4'-P-C4' energy: -120.262 flat angles P-C4'-P energy: -85.498 tors. eta vs tors. theta energy: -126.645 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1445.939882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.939882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.831147 (E_RNA) where: Base-Base interactions energy: -1016.060 where: short stacking energy: -384.252 Base-Backbone interact. energy: 1.950 local terms energy: -436.721603 where: bonds (distance) C4'-P energy: -88.998 bonds (distance) P-C4' energy: -101.248 flat angles C4'-P-C4' energy: -95.387 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -113.223 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2276.614261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.614261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.463979 (E_RNA) where: Base-Base interactions energy: -1576.617 where: short stacking energy: -646.082 Base-Backbone interact. energy: -1.702 local terms energy: -700.144765 where: bonds (distance) C4'-P energy: -120.975 bonds (distance) P-C4' energy: -126.662 flat angles C4'-P-C4' energy: -135.744 flat angles P-C4'-P energy: -104.033 tors. eta vs tors. theta energy: -212.731 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2203.460864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.460864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.517158 (E_RNA) where: Base-Base interactions energy: -1542.480 where: short stacking energy: -636.262 Base-Backbone interact. energy: -3.349 local terms energy: -661.688301 where: bonds (distance) C4'-P energy: -113.063 bonds (distance) P-C4' energy: -127.983 flat angles C4'-P-C4' energy: -129.975 flat angles P-C4'-P energy: -88.307 tors. eta vs tors. theta energy: -202.360 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2138.984920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.984920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.668665 (E_RNA) where: Base-Base interactions energy: -1485.947 where: short stacking energy: -620.651 Base-Backbone interact. energy: -0.624 local terms energy: -656.097191 where: bonds (distance) C4'-P energy: -123.893 bonds (distance) P-C4' energy: -114.589 flat angles C4'-P-C4' energy: -131.845 flat angles P-C4'-P energy: -88.092 tors. eta vs tors. theta energy: -197.678 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2056.390756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.390756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.003806 (E_RNA) where: Base-Base interactions energy: -1421.541 where: short stacking energy: -599.081 Base-Backbone interact. energy: -2.083 local terms energy: -637.379252 where: bonds (distance) C4'-P energy: -108.785 bonds (distance) P-C4' energy: -113.870 flat angles C4'-P-C4' energy: -131.180 flat angles P-C4'-P energy: -89.936 tors. eta vs tors. theta energy: -193.608 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1963.369247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.369247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.878825 (E_RNA) where: Base-Base interactions energy: -1347.029 where: short stacking energy: -581.255 Base-Backbone interact. energy: -1.464 local terms energy: -617.386406 where: bonds (distance) C4'-P energy: -118.420 bonds (distance) P-C4' energy: -104.495 flat angles C4'-P-C4' energy: -126.517 flat angles P-C4'-P energy: -84.860 tors. eta vs tors. theta energy: -183.094 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1880.812587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.812587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.667096 (E_RNA) where: Base-Base interactions energy: -1276.974 where: short stacking energy: -540.319 Base-Backbone interact. energy: 2.916 local terms energy: -609.609274 where: bonds (distance) C4'-P energy: -110.526 bonds (distance) P-C4' energy: -120.916 flat angles C4'-P-C4' energy: -123.784 flat angles P-C4'-P energy: -82.252 tors. eta vs tors. theta energy: -172.131 Dist. restrs. and SS energy: 2.855 (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: 272 Temperature: 1.200000 Total energy: -1768.198710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.198710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.364929 (E_RNA) where: Base-Base interactions energy: -1236.922 where: short stacking energy: -524.254 Base-Backbone interact. energy: -0.556 local terms energy: -532.887668 where: bonds (distance) C4'-P energy: -81.715 bonds (distance) P-C4' energy: -96.097 flat angles C4'-P-C4' energy: -123.295 flat angles P-C4'-P energy: -73.437 tors. eta vs tors. theta energy: -158.344 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1646.102750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.102750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.143665 (E_RNA) where: Base-Base interactions energy: -1123.258 where: short stacking energy: -461.594 Base-Backbone interact. energy: 1.390 local terms energy: -527.275193 where: bonds (distance) C4'-P energy: -115.485 bonds (distance) P-C4' energy: -91.229 flat angles C4'-P-C4' energy: -111.163 flat angles P-C4'-P energy: -81.022 tors. eta vs tors. theta energy: -128.375 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1593.923789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.923789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.172689 (E_RNA) where: Base-Base interactions energy: -1090.582 where: short stacking energy: -432.153 Base-Backbone interact. energy: -2.238 local terms energy: -508.352690 where: bonds (distance) C4'-P energy: -95.596 bonds (distance) P-C4' energy: -97.055 flat angles C4'-P-C4' energy: -118.100 flat angles P-C4'-P energy: -71.690 tors. eta vs tors. theta energy: -125.912 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1418.836826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.836826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.059839 (E_RNA) where: Base-Base interactions energy: -995.989 where: short stacking energy: -402.176 Base-Backbone interact. energy: -3.319 local terms energy: -431.751236 where: bonds (distance) C4'-P energy: -98.097 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -88.492 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -103.316 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2275.681717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.681717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.942524 (E_RNA) where: Base-Base interactions energy: -1589.743 where: short stacking energy: -662.338 Base-Backbone interact. energy: -2.406 local terms energy: -684.793300 where: bonds (distance) C4'-P energy: -117.140 bonds (distance) P-C4' energy: -113.821 flat angles C4'-P-C4' energy: -141.422 flat angles P-C4'-P energy: -100.363 tors. eta vs tors. theta energy: -212.047 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2185.676287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.676287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.336062 (E_RNA) where: Base-Base interactions energy: -1506.719 where: short stacking energy: -614.430 Base-Backbone interact. energy: -0.801 local terms energy: -679.815450 where: bonds (distance) C4'-P energy: -115.870 bonds (distance) P-C4' energy: -129.701 flat angles C4'-P-C4' energy: -137.107 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -194.672 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2154.833586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.833586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.465487 (E_RNA) where: Base-Base interactions energy: -1493.031 where: short stacking energy: -623.715 Base-Backbone interact. energy: -1.798 local terms energy: -662.637075 where: bonds (distance) C4'-P energy: -104.482 bonds (distance) P-C4' energy: -122.718 flat angles C4'-P-C4' energy: -138.894 flat angles P-C4'-P energy: -89.181 tors. eta vs tors. theta energy: -207.362 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2041.900053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.900053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.726514 (E_RNA) where: Base-Base interactions energy: -1406.060 where: short stacking energy: -595.210 Base-Backbone interact. energy: -2.110 local terms energy: -637.556529 where: bonds (distance) C4'-P energy: -115.237 bonds (distance) P-C4' energy: -106.956 flat angles C4'-P-C4' energy: -127.276 flat angles P-C4'-P energy: -96.105 tors. eta vs tors. theta energy: -191.983 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1953.316572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.316572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.081865 (E_RNA) where: Base-Base interactions energy: -1331.560 where: short stacking energy: -550.860 Base-Backbone interact. energy: -2.998 local terms energy: -621.523889 where: bonds (distance) C4'-P energy: -119.738 bonds (distance) P-C4' energy: -117.936 flat angles C4'-P-C4' energy: -127.233 flat angles P-C4'-P energy: -69.407 tors. eta vs tors. theta energy: -187.209 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1886.431259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.431259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.481691 (E_RNA) where: Base-Base interactions energy: -1300.634 where: short stacking energy: -535.028 Base-Backbone interact. energy: -2.595 local terms energy: -585.253255 where: bonds (distance) C4'-P energy: -112.094 bonds (distance) P-C4' energy: -109.430 flat angles C4'-P-C4' energy: -139.490 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -156.162 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1811.179889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.179889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.919898 (E_RNA) where: Base-Base interactions energy: -1219.683 where: short stacking energy: -525.876 Base-Backbone interact. energy: -1.441 local terms energy: -594.795612 where: bonds (distance) C4'-P energy: -91.562 bonds (distance) P-C4' energy: -126.124 flat angles C4'-P-C4' energy: -127.749 flat angles P-C4'-P energy: -78.449 tors. eta vs tors. theta energy: -170.912 Dist. restrs. and SS energy: 4.740 (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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1648.545186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.545186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.434102 (E_RNA) where: Base-Base interactions energy: -1128.727 where: short stacking energy: -481.845 Base-Backbone interact. energy: 0.599 local terms energy: -523.306600 where: bonds (distance) C4'-P energy: -103.258 bonds (distance) P-C4' energy: -100.469 flat angles C4'-P-C4' energy: -114.555 flat angles P-C4'-P energy: -60.692 tors. eta vs tors. theta energy: -144.333 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1628.129110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.129110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.564446 (E_RNA) where: Base-Base interactions energy: -1108.654 where: short stacking energy: -456.078 Base-Backbone interact. energy: -0.452 local terms energy: -523.458165 where: bonds (distance) C4'-P energy: -89.995 bonds (distance) P-C4' energy: -90.482 flat angles C4'-P-C4' energy: -123.373 flat angles P-C4'-P energy: -93.444 tors. eta vs tors. theta energy: -126.164 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1464.097995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.097995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.969181 (E_RNA) where: Base-Base interactions energy: -991.863 where: short stacking energy: -400.591 Base-Backbone interact. energy: -0.512 local terms energy: -481.593692 where: bonds (distance) C4'-P energy: -101.759 bonds (distance) P-C4' energy: -95.092 flat angles C4'-P-C4' energy: -105.513 flat angles P-C4'-P energy: -75.199 tors. eta vs tors. theta energy: -104.031 Dist. restrs. and SS energy: 9.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2262.243270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.243270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.622295 (E_RNA) where: Base-Base interactions energy: -1540.246 where: short stacking energy: -639.370 Base-Backbone interact. energy: -2.547 local terms energy: -724.829090 where: bonds (distance) C4'-P energy: -125.580 bonds (distance) P-C4' energy: -138.777 flat angles C4'-P-C4' energy: -150.298 flat angles P-C4'-P energy: -109.185 tors. eta vs tors. theta energy: -200.989 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2162.917563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.917563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.690181 (E_RNA) where: Base-Base interactions energy: -1496.376 where: short stacking energy: -610.128 Base-Backbone interact. energy: -3.144 local terms energy: -665.170517 where: bonds (distance) C4'-P energy: -111.885 bonds (distance) P-C4' energy: -128.534 flat angles C4'-P-C4' energy: -131.002 flat angles P-C4'-P energy: -103.052 tors. eta vs tors. theta energy: -190.697 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2184.889910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.889910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.140590 (E_RNA) where: Base-Base interactions energy: -1530.092 where: short stacking energy: -654.184 Base-Backbone interact. energy: -3.476 local terms energy: -655.572506 where: bonds (distance) C4'-P energy: -111.146 bonds (distance) P-C4' energy: -124.926 flat angles C4'-P-C4' energy: -129.190 flat angles P-C4'-P energy: -81.714 tors. eta vs tors. theta energy: -208.596 Dist. restrs. and SS energy: 4.251 (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: 274 Temperature: 1.050000 Total energy: -2029.335121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.335121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.332198 (E_RNA) where: Base-Base interactions energy: -1407.320 where: short stacking energy: -588.517 Base-Backbone interact. energy: 0.628 local terms energy: -625.639691 where: bonds (distance) C4'-P energy: -112.494 bonds (distance) P-C4' energy: -112.013 flat angles C4'-P-C4' energy: -135.747 flat angles P-C4'-P energy: -85.799 tors. eta vs tors. theta energy: -179.587 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1898.184880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.184880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.420118 (E_RNA) where: Base-Base interactions energy: -1307.869 where: short stacking energy: -548.125 Base-Backbone interact. energy: 7.517 local terms energy: -602.068016 where: bonds (distance) C4'-P energy: -109.189 bonds (distance) P-C4' energy: -110.202 flat angles C4'-P-C4' energy: -128.178 flat angles P-C4'-P energy: -80.427 tors. eta vs tors. theta energy: -174.072 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1926.801010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.801010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.944555 (E_RNA) where: Base-Base interactions energy: -1322.971 where: short stacking energy: -531.330 Base-Backbone interact. energy: -3.260 local terms energy: -601.713785 where: bonds (distance) C4'-P energy: -105.524 bonds (distance) P-C4' energy: -115.392 flat angles C4'-P-C4' energy: -124.837 flat angles P-C4'-P energy: -86.547 tors. eta vs tors. theta energy: -169.414 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1791.687967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.687967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.164791 (E_RNA) where: Base-Base interactions energy: -1233.612 where: short stacking energy: -508.442 Base-Backbone interact. energy: -3.001 local terms energy: -558.551871 where: bonds (distance) C4'-P energy: -86.717 bonds (distance) P-C4' energy: -109.253 flat angles C4'-P-C4' energy: -114.497 flat angles P-C4'-P energy: -75.957 tors. eta vs tors. theta energy: -172.129 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1666.534972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.534972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.840431 (E_RNA) where: Base-Base interactions energy: -1124.298 where: short stacking energy: -477.338 Base-Backbone interact. energy: -1.296 local terms energy: -545.246629 where: bonds (distance) C4'-P energy: -99.618 bonds (distance) P-C4' energy: -116.432 flat angles C4'-P-C4' energy: -118.560 flat angles P-C4'-P energy: -59.874 tors. eta vs tors. theta energy: -150.761 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1650.484972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.484972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.800689 (E_RNA) where: Base-Base interactions energy: -1137.113 where: short stacking energy: -485.415 Base-Backbone interact. energy: -1.211 local terms energy: -515.476668 where: bonds (distance) C4'-P energy: -89.249 bonds (distance) P-C4' energy: -105.125 flat angles C4'-P-C4' energy: -101.021 flat angles P-C4'-P energy: -78.273 tors. eta vs tors. theta energy: -141.809 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1401.505714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.505714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.449768 (E_RNA) where: Base-Base interactions energy: -930.843 where: short stacking energy: -378.764 Base-Backbone interact. energy: 0.759 local terms energy: -484.365116 where: bonds (distance) C4'-P energy: -114.178 bonds (distance) P-C4' energy: -99.646 flat angles C4'-P-C4' energy: -106.750 flat angles P-C4'-P energy: -71.337 tors. eta vs tors. theta energy: -92.455 Dist. restrs. and SS energy: 12.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2259.043574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.043574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.560226 (E_RNA) where: Base-Base interactions energy: -1556.097 where: short stacking energy: -653.957 Base-Backbone interact. energy: 0.031 local terms energy: -706.493551 where: bonds (distance) C4'-P energy: -126.871 bonds (distance) P-C4' energy: -132.749 flat angles C4'-P-C4' energy: -139.535 flat angles P-C4'-P energy: -103.996 tors. eta vs tors. theta energy: -203.342 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2185.476736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.476736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.494624 (E_RNA) where: Base-Base interactions energy: -1512.159 where: short stacking energy: -642.819 Base-Backbone interact. energy: -2.840 local terms energy: -674.496286 where: bonds (distance) C4'-P energy: -114.506 bonds (distance) P-C4' energy: -119.694 flat angles C4'-P-C4' energy: -142.969 flat angles P-C4'-P energy: -93.078 tors. eta vs tors. theta energy: -204.250 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2129.359130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.359130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.358376 (E_RNA) where: Base-Base interactions energy: -1464.977 where: short stacking energy: -608.968 Base-Backbone interact. energy: -1.307 local terms energy: -667.074648 where: bonds (distance) C4'-P energy: -122.125 bonds (distance) P-C4' energy: -117.978 flat angles C4'-P-C4' energy: -136.944 flat angles P-C4'-P energy: -99.299 tors. eta vs tors. theta energy: -190.729 Dist. restrs. and SS energy: 3.999 (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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2020.787604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.787604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.957412 (E_RNA) where: Base-Base interactions energy: -1409.739 where: short stacking energy: -584.526 Base-Backbone interact. energy: -1.633 local terms energy: -612.585667 where: bonds (distance) C4'-P energy: -103.619 bonds (distance) P-C4' energy: -101.784 flat angles C4'-P-C4' energy: -135.101 flat angles P-C4'-P energy: -80.116 tors. eta vs tors. theta energy: -191.965 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1889.029916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.029916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.261264 (E_RNA) where: Base-Base interactions energy: -1306.277 where: short stacking energy: -539.295 Base-Backbone interact. energy: 0.134 local terms energy: -586.118262 where: bonds (distance) C4'-P energy: -107.317 bonds (distance) P-C4' energy: -109.714 flat angles C4'-P-C4' energy: -127.238 flat angles P-C4'-P energy: -81.430 tors. eta vs tors. theta energy: -160.420 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1946.732526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.732526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.663557 (E_RNA) where: Base-Base interactions energy: -1325.654 where: short stacking energy: -564.715 Base-Backbone interact. energy: -2.285 local terms energy: -622.725512 where: bonds (distance) C4'-P energy: -96.506 bonds (distance) P-C4' energy: -114.518 flat angles C4'-P-C4' energy: -147.871 flat angles P-C4'-P energy: -81.968 tors. eta vs tors. theta energy: -181.861 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1779.415185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.415185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.360880 (E_RNA) where: Base-Base interactions energy: -1188.139 where: short stacking energy: -527.905 Base-Backbone interact. energy: 0.440 local terms energy: -595.661865 where: bonds (distance) C4'-P energy: -111.525 bonds (distance) P-C4' energy: -109.744 flat angles C4'-P-C4' energy: -139.448 flat angles P-C4'-P energy: -79.773 tors. eta vs tors. theta energy: -155.172 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1674.423113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.423113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.248015 (E_RNA) where: Base-Base interactions energy: -1167.746 where: short stacking energy: -471.184 Base-Backbone interact. energy: -0.434 local terms energy: -512.067659 where: bonds (distance) C4'-P energy: -85.252 bonds (distance) P-C4' energy: -109.066 flat angles C4'-P-C4' energy: -121.084 flat angles P-C4'-P energy: -63.745 tors. eta vs tors. theta energy: -132.921 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1649.395712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.395712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.021239 (E_RNA) where: Base-Base interactions energy: -1149.014 where: short stacking energy: -490.864 Base-Backbone interact. energy: -0.241 local terms energy: -503.765824 where: bonds (distance) C4'-P energy: -108.381 bonds (distance) P-C4' energy: -96.862 flat angles C4'-P-C4' energy: -112.976 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -140.732 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1479.201410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.201410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.669993 (E_RNA) where: Base-Base interactions energy: -1016.262 where: short stacking energy: -413.045 Base-Backbone interact. energy: 0.358 local terms energy: -467.765454 where: bonds (distance) C4'-P energy: -97.808 bonds (distance) P-C4' energy: -88.887 flat angles C4'-P-C4' energy: -106.014 flat angles P-C4'-P energy: -65.777 tors. eta vs tors. theta energy: -109.281 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2252.601124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.601124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.019142 (E_RNA) where: Base-Base interactions energy: -1568.892 where: short stacking energy: -648.785 Base-Backbone interact. energy: -1.056 local terms energy: -684.071522 where: bonds (distance) C4'-P energy: -117.427 bonds (distance) P-C4' energy: -122.794 flat angles C4'-P-C4' energy: -149.533 flat angles P-C4'-P energy: -90.211 tors. eta vs tors. theta energy: -204.106 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2219.718298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.718298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.328176 (E_RNA) where: Base-Base interactions energy: -1530.824 where: short stacking energy: -633.963 Base-Backbone interact. energy: -1.752 local terms energy: -690.752115 where: bonds (distance) C4'-P energy: -114.644 bonds (distance) P-C4' energy: -126.788 flat angles C4'-P-C4' energy: -151.357 flat angles P-C4'-P energy: -90.366 tors. eta vs tors. theta energy: -207.596 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2111.630905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.630905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.068762 (E_RNA) where: Base-Base interactions energy: -1460.029 where: short stacking energy: -597.078 Base-Backbone interact. energy: -0.941 local terms energy: -653.098678 where: bonds (distance) C4'-P energy: -116.263 bonds (distance) P-C4' energy: -112.408 flat angles C4'-P-C4' energy: -135.428 flat angles P-C4'-P energy: -98.351 tors. eta vs tors. theta energy: -190.649 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2098.834555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.834555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.619382 (E_RNA) where: Base-Base interactions energy: -1452.789 where: short stacking energy: -606.394 Base-Backbone interact. energy: -2.007 local terms energy: -646.822672 where: bonds (distance) C4'-P energy: -103.875 bonds (distance) P-C4' energy: -113.427 flat angles C4'-P-C4' energy: -147.618 flat angles P-C4'-P energy: -81.515 tors. eta vs tors. theta energy: -200.389 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1891.846500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.846500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.509700 (E_RNA) where: Base-Base interactions energy: -1306.736 where: short stacking energy: -526.294 Base-Backbone interact. energy: -3.048 local terms energy: -587.725505 where: bonds (distance) C4'-P energy: -100.658 bonds (distance) P-C4' energy: -108.732 flat angles C4'-P-C4' energy: -123.252 flat angles P-C4'-P energy: -85.547 tors. eta vs tors. theta energy: -169.536 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1855.857740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.857740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.413978 (E_RNA) where: Base-Base interactions energy: -1257.275 where: short stacking energy: -533.320 Base-Backbone interact. energy: -1.211 local terms energy: -598.927763 where: bonds (distance) C4'-P energy: -111.541 bonds (distance) P-C4' energy: -115.726 flat angles C4'-P-C4' energy: -125.064 flat angles P-C4'-P energy: -83.674 tors. eta vs tors. theta energy: -162.923 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1760.072813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.072813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.291093 (E_RNA) where: Base-Base interactions energy: -1208.987 where: short stacking energy: -514.001 Base-Backbone interact. energy: -3.161 local terms energy: -551.143535 where: bonds (distance) C4'-P energy: -86.355 bonds (distance) P-C4' energy: -117.978 flat angles C4'-P-C4' energy: -120.588 flat angles P-C4'-P energy: -73.484 tors. eta vs tors. theta energy: -152.739 Dist. restrs. and SS energy: 3.218 (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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1690.589220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.589220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.063176 (E_RNA) where: Base-Base interactions energy: -1146.072 where: short stacking energy: -471.779 Base-Backbone interact. energy: 2.402 local terms energy: -550.393434 where: bonds (distance) C4'-P energy: -106.416 bonds (distance) P-C4' energy: -120.637 flat angles C4'-P-C4' energy: -103.212 flat angles P-C4'-P energy: -69.581 tors. eta vs tors. theta energy: -150.548 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1633.301518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.301518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.365898 (E_RNA) where: Base-Base interactions energy: -1143.031 where: short stacking energy: -468.071 Base-Backbone interact. energy: -1.826 local terms energy: -494.509124 where: bonds (distance) C4'-P energy: -79.088 bonds (distance) P-C4' energy: -109.015 flat angles C4'-P-C4' energy: -104.994 flat angles P-C4'-P energy: -61.559 tors. eta vs tors. theta energy: -139.854 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1479.773280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.773280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.502782 (E_RNA) where: Base-Base interactions energy: -1049.632 where: short stacking energy: -432.080 Base-Backbone interact. energy: 1.485 local terms energy: -438.356032 where: bonds (distance) C4'-P energy: -85.379 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -102.659 flat angles P-C4'-P energy: -61.331 tors. eta vs tors. theta energy: -117.753 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2257.530963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.530963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.020330 (E_RNA) where: Base-Base interactions energy: -1575.131 where: short stacking energy: -663.292 Base-Backbone interact. energy: -0.920 local terms energy: -683.969176 where: bonds (distance) C4'-P energy: -103.424 bonds (distance) P-C4' energy: -129.323 flat angles C4'-P-C4' energy: -137.610 flat angles P-C4'-P energy: -104.571 tors. eta vs tors. theta energy: -209.042 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2242.375563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.375563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.793900 (E_RNA) where: Base-Base interactions energy: -1563.516 where: short stacking energy: -643.231 Base-Backbone interact. energy: -4.026 local terms energy: -677.251761 where: bonds (distance) C4'-P energy: -127.341 bonds (distance) P-C4' energy: -113.388 flat angles C4'-P-C4' energy: -133.514 flat angles P-C4'-P energy: -91.316 tors. eta vs tors. theta energy: -211.693 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2125.239327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.239327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.207026 (E_RNA) where: Base-Base interactions energy: -1472.310 where: short stacking energy: -619.750 Base-Backbone interact. energy: -0.710 local terms energy: -655.187165 where: bonds (distance) C4'-P energy: -118.611 bonds (distance) P-C4' energy: -110.149 flat angles C4'-P-C4' energy: -140.291 flat angles P-C4'-P energy: -92.288 tors. eta vs tors. theta energy: -193.848 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2124.004318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.004318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.209651 (E_RNA) where: Base-Base interactions energy: -1461.608 where: short stacking energy: -618.836 Base-Backbone interact. energy: -1.690 local terms energy: -663.911733 where: bonds (distance) C4'-P energy: -116.874 bonds (distance) P-C4' energy: -118.033 flat angles C4'-P-C4' energy: -146.967 flat angles P-C4'-P energy: -79.757 tors. eta vs tors. theta energy: -202.281 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1890.426155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.426155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.400823 (E_RNA) where: Base-Base interactions energy: -1290.651 where: short stacking energy: -535.803 Base-Backbone interact. energy: -3.252 local terms energy: -599.498435 where: bonds (distance) C4'-P energy: -84.983 bonds (distance) P-C4' energy: -117.661 flat angles C4'-P-C4' energy: -136.289 flat angles P-C4'-P energy: -90.145 tors. eta vs tors. theta energy: -170.420 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: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1857.498790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.498790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.472354 (E_RNA) where: Base-Base interactions energy: -1260.441 where: short stacking energy: -528.458 Base-Backbone interact. energy: -1.898 local terms energy: -598.133397 where: bonds (distance) C4'-P energy: -110.158 bonds (distance) P-C4' energy: -113.567 flat angles C4'-P-C4' energy: -129.113 flat angles P-C4'-P energy: -75.971 tors. eta vs tors. theta energy: -169.324 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1871.484154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.484154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.314857 (E_RNA) where: Base-Base interactions energy: -1288.280 where: short stacking energy: -544.439 Base-Backbone interact. energy: -0.824 local terms energy: -586.211090 where: bonds (distance) C4'-P energy: -105.958 bonds (distance) P-C4' energy: -117.006 flat angles C4'-P-C4' energy: -123.985 flat angles P-C4'-P energy: -65.436 tors. eta vs tors. theta energy: -173.826 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1670.199309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.199309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.977823 (E_RNA) where: Base-Base interactions energy: -1137.040 where: short stacking energy: -476.121 Base-Backbone interact. energy: 0.052 local terms energy: -535.989677 where: bonds (distance) C4'-P energy: -90.722 bonds (distance) P-C4' energy: -106.770 flat angles C4'-P-C4' energy: -109.824 flat angles P-C4'-P energy: -84.330 tors. eta vs tors. theta energy: -144.344 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1679.996909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.996909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.267200 (E_RNA) where: Base-Base interactions energy: -1164.113 where: short stacking energy: -483.329 Base-Backbone interact. energy: 1.079 local terms energy: -524.232842 where: bonds (distance) C4'-P energy: -96.013 bonds (distance) P-C4' energy: -101.530 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -76.771 tors. eta vs tors. theta energy: -146.883 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1458.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.373709 (E_RNA) where: Base-Base interactions energy: -1026.405 where: short stacking energy: -420.923 Base-Backbone interact. energy: 5.859 local terms energy: -447.828033 where: bonds (distance) C4'-P energy: -92.579 bonds (distance) P-C4' energy: -85.917 flat angles C4'-P-C4' energy: -107.404 flat angles P-C4'-P energy: -52.469 tors. eta vs tors. theta energy: -109.460 Dist. restrs. and SS energy: 9.580 (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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2261.706680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.706680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.823043 (E_RNA) where: Base-Base interactions energy: -1558.723 where: short stacking energy: -657.895 Base-Backbone interact. energy: -2.289 local terms energy: -703.811067 where: bonds (distance) C4'-P energy: -116.217 bonds (distance) P-C4' energy: -125.044 flat angles C4'-P-C4' energy: -150.007 flat angles P-C4'-P energy: -99.947 tors. eta vs tors. theta energy: -212.596 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2230.764948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.764948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.496257 (E_RNA) where: Base-Base interactions energy: -1561.220 where: short stacking energy: -634.470 Base-Backbone interact. energy: -0.498 local terms energy: -670.778574 where: bonds (distance) C4'-P energy: -110.567 bonds (distance) P-C4' energy: -115.905 flat angles C4'-P-C4' energy: -140.795 flat angles P-C4'-P energy: -101.458 tors. eta vs tors. theta energy: -202.054 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2113.637711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.637711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.046594 (E_RNA) where: Base-Base interactions energy: -1477.418 where: short stacking energy: -630.969 Base-Backbone interact. energy: -0.573 local terms energy: -639.054952 where: bonds (distance) C4'-P energy: -104.563 bonds (distance) P-C4' energy: -112.567 flat angles C4'-P-C4' energy: -133.020 flat angles P-C4'-P energy: -83.957 tors. eta vs tors. theta energy: -204.948 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2054.239964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.239964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.757473 (E_RNA) where: Base-Base interactions energy: -1416.947 where: short stacking energy: -582.010 Base-Backbone interact. energy: -0.185 local terms energy: -640.625322 where: bonds (distance) C4'-P energy: -111.743 bonds (distance) P-C4' energy: -113.621 flat angles C4'-P-C4' energy: -136.878 flat angles P-C4'-P energy: -83.857 tors. eta vs tors. theta energy: -194.527 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1864.557077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.557077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.979023 (E_RNA) where: Base-Base interactions energy: -1267.859 where: short stacking energy: -547.419 Base-Backbone interact. energy: -3.204 local terms energy: -596.916865 where: bonds (distance) C4'-P energy: -113.900 bonds (distance) P-C4' energy: -114.597 flat angles C4'-P-C4' energy: -126.303 flat angles P-C4'-P energy: -73.764 tors. eta vs tors. theta energy: -168.353 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1824.890032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.890032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.259137 (E_RNA) where: Base-Base interactions energy: -1240.764 where: short stacking energy: -511.224 Base-Backbone interact. energy: -0.957 local terms energy: -587.538375 where: bonds (distance) C4'-P energy: -127.066 bonds (distance) P-C4' energy: -102.459 flat angles C4'-P-C4' energy: -127.596 flat angles P-C4'-P energy: -72.825 tors. eta vs tors. theta energy: -157.592 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1868.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.801506 (E_RNA) where: Base-Base interactions energy: -1276.143 where: short stacking energy: -533.914 Base-Backbone interact. energy: -0.552 local terms energy: -594.107047 where: bonds (distance) C4'-P energy: -106.095 bonds (distance) P-C4' energy: -106.985 flat angles C4'-P-C4' energy: -116.793 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -182.474 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1653.885111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.885111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.675662 (E_RNA) where: Base-Base interactions energy: -1147.215 where: short stacking energy: -461.636 Base-Backbone interact. energy: -1.324 local terms energy: -510.137185 where: bonds (distance) C4'-P energy: -86.378 bonds (distance) P-C4' energy: -109.299 flat angles C4'-P-C4' energy: -114.961 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -143.022 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1667.701219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.701219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.061393 (E_RNA) where: Base-Base interactions energy: -1133.636 where: short stacking energy: -467.516 Base-Backbone interact. energy: -4.069 local terms energy: -533.355858 where: bonds (distance) C4'-P energy: -101.436 bonds (distance) P-C4' energy: -102.520 flat angles C4'-P-C4' energy: -116.177 flat angles P-C4'-P energy: -70.994 tors. eta vs tors. theta energy: -142.229 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1495.937637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.937637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.415027 (E_RNA) where: Base-Base interactions energy: -1050.197 where: short stacking energy: -432.263 Base-Backbone interact. energy: -4.065 local terms energy: -448.153096 where: bonds (distance) C4'-P energy: -101.125 bonds (distance) P-C4' energy: -83.111 flat angles C4'-P-C4' energy: -95.612 flat angles P-C4'-P energy: -54.823 tors. eta vs tors. theta energy: -113.481 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2254.797996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.797996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.476769 (E_RNA) where: Base-Base interactions energy: -1585.777 where: short stacking energy: -642.498 Base-Backbone interact. energy: -3.533 local terms energy: -670.165995 where: bonds (distance) C4'-P energy: -130.292 bonds (distance) P-C4' energy: -121.089 flat angles C4'-P-C4' energy: -137.738 flat angles P-C4'-P energy: -75.818 tors. eta vs tors. theta energy: -205.229 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2212.714013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.714013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.959128 (E_RNA) where: Base-Base interactions energy: -1535.883 where: short stacking energy: -645.674 Base-Backbone interact. energy: -1.114 local terms energy: -677.962281 where: bonds (distance) C4'-P energy: -118.892 bonds (distance) P-C4' energy: -120.240 flat angles C4'-P-C4' energy: -137.925 flat angles P-C4'-P energy: -93.819 tors. eta vs tors. theta energy: -207.087 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2125.301570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.301570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.997699 (E_RNA) where: Base-Base interactions energy: -1463.861 where: short stacking energy: -637.535 Base-Backbone interact. energy: -1.398 local terms energy: -663.738361 where: bonds (distance) C4'-P energy: -114.227 bonds (distance) P-C4' energy: -121.291 flat angles C4'-P-C4' energy: -144.412 flat angles P-C4'-P energy: -85.636 tors. eta vs tors. theta energy: -198.172 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2109.142203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.142203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.554106 (E_RNA) where: Base-Base interactions energy: -1450.725 where: short stacking energy: -615.373 Base-Backbone interact. energy: 3.068 local terms energy: -665.897042 where: bonds (distance) C4'-P energy: -114.232 bonds (distance) P-C4' energy: -116.345 flat angles C4'-P-C4' energy: -146.980 flat angles P-C4'-P energy: -89.317 tors. eta vs tors. theta energy: -199.023 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1875.095770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.095770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.575538 (E_RNA) where: Base-Base interactions energy: -1296.239 where: short stacking energy: -528.590 Base-Backbone interact. energy: -0.896 local terms energy: -582.440861 where: bonds (distance) C4'-P energy: -107.150 bonds (distance) P-C4' energy: -119.507 flat angles C4'-P-C4' energy: -120.767 flat angles P-C4'-P energy: -81.834 tors. eta vs tors. theta energy: -153.183 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1797.198682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.198682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.199471 (E_RNA) where: Base-Base interactions energy: -1235.206 where: short stacking energy: -509.509 Base-Backbone interact. energy: 0.476 local terms energy: -565.469455 where: bonds (distance) C4'-P energy: -104.114 bonds (distance) P-C4' energy: -117.344 flat angles C4'-P-C4' energy: -120.037 flat angles P-C4'-P energy: -59.482 tors. eta vs tors. theta energy: -164.492 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1835.792870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.792870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.707934 (E_RNA) where: Base-Base interactions energy: -1249.237 where: short stacking energy: -528.167 Base-Backbone interact. energy: -1.612 local terms energy: -589.858270 where: bonds (distance) C4'-P energy: -106.940 bonds (distance) P-C4' energy: -105.647 flat angles C4'-P-C4' energy: -130.937 flat angles P-C4'-P energy: -81.828 tors. eta vs tors. theta energy: -164.507 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1688.016925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.016925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.282727 (E_RNA) where: Base-Base interactions energy: -1169.597 where: short stacking energy: -472.001 Base-Backbone interact. energy: -2.686 local terms energy: -518.999142 where: bonds (distance) C4'-P energy: -86.717 bonds (distance) P-C4' energy: -105.212 flat angles C4'-P-C4' energy: -118.975 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -150.683 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1624.373467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.373467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.113844 (E_RNA) where: Base-Base interactions energy: -1120.247 where: short stacking energy: -464.932 Base-Backbone interact. energy: -2.863 local terms energy: -505.003424 where: bonds (distance) C4'-P energy: -99.064 bonds (distance) P-C4' energy: -92.265 flat angles C4'-P-C4' energy: -114.216 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -137.189 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1457.087789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.087789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.018527 (E_RNA) where: Base-Base interactions energy: -1013.368 where: short stacking energy: -401.303 Base-Backbone interact. energy: -1.360 local terms energy: -445.290527 where: bonds (distance) C4'-P energy: -82.362 bonds (distance) P-C4' energy: -85.661 flat angles C4'-P-C4' energy: -104.514 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -104.374 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2253.100499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.100499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.984426 (E_RNA) where: Base-Base interactions energy: -1557.016 where: short stacking energy: -660.326 Base-Backbone interact. energy: -1.971 local terms energy: -697.997233 where: bonds (distance) C4'-P energy: -117.446 bonds (distance) P-C4' energy: -127.336 flat angles C4'-P-C4' energy: -141.554 flat angles P-C4'-P energy: -101.977 tors. eta vs tors. theta energy: -209.684 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2212.384999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.384999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.852372 (E_RNA) where: Base-Base interactions energy: -1533.801 where: short stacking energy: -640.752 Base-Backbone interact. energy: 0.041 local terms energy: -681.091653 where: bonds (distance) C4'-P energy: -119.695 bonds (distance) P-C4' energy: -119.844 flat angles C4'-P-C4' energy: -137.484 flat angles P-C4'-P energy: -103.895 tors. eta vs tors. theta energy: -200.173 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2111.638343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.638343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.783637 (E_RNA) where: Base-Base interactions energy: -1474.250 where: short stacking energy: -592.433 Base-Backbone interact. energy: -2.765 local terms energy: -636.768701 where: bonds (distance) C4'-P energy: -108.200 bonds (distance) P-C4' energy: -113.190 flat angles C4'-P-C4' energy: -132.370 flat angles P-C4'-P energy: -93.374 tors. eta vs tors. theta energy: -189.634 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2090.272059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.272059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.150995 (E_RNA) where: Base-Base interactions energy: -1440.021 where: short stacking energy: -598.064 Base-Backbone interact. energy: 0.253 local terms energy: -653.383056 where: bonds (distance) C4'-P energy: -120.187 bonds (distance) P-C4' energy: -116.552 flat angles C4'-P-C4' energy: -132.553 flat angles P-C4'-P energy: -82.607 tors. eta vs tors. theta energy: -201.484 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1868.594435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.594435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.183778 (E_RNA) where: Base-Base interactions energy: -1286.938 where: short stacking energy: -531.933 Base-Backbone interact. energy: -1.100 local terms energy: -584.145429 where: bonds (distance) C4'-P energy: -117.011 bonds (distance) P-C4' energy: -102.470 flat angles C4'-P-C4' energy: -111.763 flat angles P-C4'-P energy: -96.042 tors. eta vs tors. theta energy: -156.858 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1799.718839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.718839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.078628 (E_RNA) where: Base-Base interactions energy: -1237.457 where: short stacking energy: -540.125 Base-Backbone interact. energy: 2.669 local terms energy: -568.290325 where: bonds (distance) C4'-P energy: -96.279 bonds (distance) P-C4' energy: -104.096 flat angles C4'-P-C4' energy: -126.004 flat angles P-C4'-P energy: -78.867 tors. eta vs tors. theta energy: -163.043 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1742.667660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.667660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.372165 (E_RNA) where: Base-Base interactions energy: -1201.098 where: short stacking energy: -521.109 Base-Backbone interact. energy: 0.075 local terms energy: -544.349448 where: bonds (distance) C4'-P energy: -108.546 bonds (distance) P-C4' energy: -85.506 flat angles C4'-P-C4' energy: -115.430 flat angles P-C4'-P energy: -79.676 tors. eta vs tors. theta energy: -155.192 Dist. restrs. and SS energy: 2.705 (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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1697.715525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.715525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.462531 (E_RNA) where: Base-Base interactions energy: -1168.757 where: short stacking energy: -503.676 Base-Backbone interact. energy: -2.958 local terms energy: -532.747243 where: bonds (distance) C4'-P energy: -94.794 bonds (distance) P-C4' energy: -96.066 flat angles C4'-P-C4' energy: -113.838 flat angles P-C4'-P energy: -84.055 tors. eta vs tors. theta energy: -143.995 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1610.418512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.418512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.354691 (E_RNA) where: Base-Base interactions energy: -1135.450 where: short stacking energy: -473.981 Base-Backbone interact. energy: 0.407 local terms energy: -477.311460 where: bonds (distance) C4'-P energy: -88.448 bonds (distance) P-C4' energy: -80.524 flat angles C4'-P-C4' energy: -120.213 flat angles P-C4'-P energy: -68.139 tors. eta vs tors. theta energy: -119.988 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1466.868671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.868671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.834698 (E_RNA) where: Base-Base interactions energy: -1016.238 where: short stacking energy: -412.522 Base-Backbone interact. energy: -2.886 local terms energy: -452.710449 where: bonds (distance) C4'-P energy: -83.090 bonds (distance) P-C4' energy: -76.508 flat angles C4'-P-C4' energy: -108.461 flat angles P-C4'-P energy: -66.387 tors. eta vs tors. theta energy: -118.265 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2238.515516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.515516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.355173 (E_RNA) where: Base-Base interactions energy: -1544.918 where: short stacking energy: -658.628 Base-Backbone interact. energy: -2.828 local terms energy: -694.609563 where: bonds (distance) C4'-P energy: -110.619 bonds (distance) P-C4' energy: -125.697 flat angles C4'-P-C4' energy: -142.552 flat angles P-C4'-P energy: -108.088 tors. eta vs tors. theta energy: -207.653 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2183.159348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.159348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.256125 (E_RNA) where: Base-Base interactions energy: -1531.385 where: short stacking energy: -635.954 Base-Backbone interact. energy: -1.045 local terms energy: -653.826446 where: bonds (distance) C4'-P energy: -100.759 bonds (distance) P-C4' energy: -110.329 flat angles C4'-P-C4' energy: -139.254 flat angles P-C4'-P energy: -94.144 tors. eta vs tors. theta energy: -209.341 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2158.611108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.611108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.839522 (E_RNA) where: Base-Base interactions energy: -1477.193 where: short stacking energy: -606.887 Base-Backbone interact. energy: 0.884 local terms energy: -684.529817 where: bonds (distance) C4'-P energy: -105.522 bonds (distance) P-C4' energy: -124.813 flat angles C4'-P-C4' energy: -146.382 flat angles P-C4'-P energy: -102.767 tors. eta vs tors. theta energy: -205.046 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2078.238822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.238822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.571925 (E_RNA) where: Base-Base interactions energy: -1435.463 where: short stacking energy: -615.619 Base-Backbone interact. energy: -2.138 local terms energy: -642.970403 where: bonds (distance) C4'-P energy: -112.955 bonds (distance) P-C4' energy: -123.181 flat angles C4'-P-C4' energy: -129.710 flat angles P-C4'-P energy: -83.336 tors. eta vs tors. theta energy: -193.787 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1876.604308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.604308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.354609 (E_RNA) where: Base-Base interactions energy: -1286.168 where: short stacking energy: -548.684 Base-Backbone interact. energy: -3.847 local terms energy: -590.340400 where: bonds (distance) C4'-P energy: -109.587 bonds (distance) P-C4' energy: -108.358 flat angles C4'-P-C4' energy: -128.889 flat angles P-C4'-P energy: -87.331 tors. eta vs tors. theta energy: -156.176 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1844.283072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.283072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.097344 (E_RNA) where: Base-Base interactions energy: -1253.638 where: short stacking energy: -540.500 Base-Backbone interact. energy: 6.325 local terms energy: -599.784762 where: bonds (distance) C4'-P energy: -111.553 bonds (distance) P-C4' energy: -109.243 flat angles C4'-P-C4' energy: -132.552 flat angles P-C4'-P energy: -64.265 tors. eta vs tors. theta energy: -182.172 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1786.644476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.644476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.626575 (E_RNA) where: Base-Base interactions energy: -1230.150 where: short stacking energy: -508.036 Base-Backbone interact. energy: -2.451 local terms energy: -557.025414 where: bonds (distance) C4'-P energy: -103.455 bonds (distance) P-C4' energy: -114.009 flat angles C4'-P-C4' energy: -117.916 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -160.889 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1737.002292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.002292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.229052 (E_RNA) where: Base-Base interactions energy: -1193.732 where: short stacking energy: -496.567 Base-Backbone interact. energy: -6.722 local terms energy: -542.774352 where: bonds (distance) C4'-P energy: -97.202 bonds (distance) P-C4' energy: -96.141 flat angles C4'-P-C4' energy: -121.822 flat angles P-C4'-P energy: -72.311 tors. eta vs tors. theta energy: -155.298 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1592.747315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.747315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.934598 (E_RNA) where: Base-Base interactions energy: -1071.603 where: short stacking energy: -441.370 Base-Backbone interact. energy: 2.583 local terms energy: -528.914544 where: bonds (distance) C4'-P energy: -95.759 bonds (distance) P-C4' energy: -98.526 flat angles C4'-P-C4' energy: -119.334 flat angles P-C4'-P energy: -83.167 tors. eta vs tors. theta energy: -132.128 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1409.385563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.385563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.328197 (E_RNA) where: Base-Base interactions energy: -958.403 where: short stacking energy: -389.506 Base-Backbone interact. energy: 0.094 local terms energy: -460.018833 where: bonds (distance) C4'-P energy: -89.276 bonds (distance) P-C4' energy: -102.644 flat angles C4'-P-C4' energy: -100.013 flat angles P-C4'-P energy: -51.257 tors. eta vs tors. theta energy: -116.829 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2256.514438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.514438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.328562 (E_RNA) where: Base-Base interactions energy: -1560.244 where: short stacking energy: -663.437 Base-Backbone interact. energy: -3.652 local terms energy: -696.432427 where: bonds (distance) C4'-P energy: -125.312 bonds (distance) P-C4' energy: -122.737 flat angles C4'-P-C4' energy: -142.703 flat angles P-C4'-P energy: -96.374 tors. eta vs tors. theta energy: -209.306 Dist. restrs. and SS energy: 3.814 (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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2196.729093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.729093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.518975 (E_RNA) where: Base-Base interactions energy: -1516.795 where: short stacking energy: -643.300 Base-Backbone interact. energy: -3.552 local terms energy: -679.171947 where: bonds (distance) C4'-P energy: -141.052 bonds (distance) P-C4' energy: -124.858 flat angles C4'-P-C4' energy: -140.276 flat angles P-C4'-P energy: -75.324 tors. eta vs tors. theta energy: -197.662 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2143.079258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.079258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.985275 (E_RNA) where: Base-Base interactions energy: -1474.885 where: short stacking energy: -605.263 Base-Backbone interact. energy: 0.650 local terms energy: -671.749760 where: bonds (distance) C4'-P energy: -125.713 bonds (distance) P-C4' energy: -125.683 flat angles C4'-P-C4' energy: -135.859 flat angles P-C4'-P energy: -85.011 tors. eta vs tors. theta energy: -199.483 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2094.551631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.551631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.926044 (E_RNA) where: Base-Base interactions energy: -1414.274 where: short stacking energy: -578.028 Base-Backbone interact. energy: -0.421 local terms energy: -682.231325 where: bonds (distance) C4'-P energy: -131.642 bonds (distance) P-C4' energy: -104.884 flat angles C4'-P-C4' energy: -139.087 flat angles P-C4'-P energy: -105.963 tors. eta vs tors. theta energy: -200.656 Dist. restrs. and SS energy: 2.374 (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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1931.209604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.209604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.120518 (E_RNA) where: Base-Base interactions energy: -1320.043 where: short stacking energy: -539.797 Base-Backbone interact. energy: -2.670 local terms energy: -611.407594 where: bonds (distance) C4'-P energy: -110.731 bonds (distance) P-C4' energy: -102.632 flat angles C4'-P-C4' energy: -131.056 flat angles P-C4'-P energy: -82.447 tors. eta vs tors. theta energy: -184.541 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1847.338205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.338205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.870865 (E_RNA) where: Base-Base interactions energy: -1255.682 where: short stacking energy: -518.567 Base-Backbone interact. energy: -1.442 local terms energy: -592.747540 where: bonds (distance) C4'-P energy: -88.436 bonds (distance) P-C4' energy: -123.076 flat angles C4'-P-C4' energy: -133.370 flat angles P-C4'-P energy: -98.246 tors. eta vs tors. theta energy: -149.620 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1788.441814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.441814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.908709 (E_RNA) where: Base-Base interactions energy: -1218.274 where: short stacking energy: -485.879 Base-Backbone interact. energy: -2.277 local terms energy: -570.358470 where: bonds (distance) C4'-P energy: -95.011 bonds (distance) P-C4' energy: -110.403 flat angles C4'-P-C4' energy: -122.913 flat angles P-C4'-P energy: -85.844 tors. eta vs tors. theta energy: -156.187 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1713.495890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.495890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.047939 (E_RNA) where: Base-Base interactions energy: -1165.988 where: short stacking energy: -485.313 Base-Backbone interact. energy: -0.574 local terms energy: -550.485827 where: bonds (distance) C4'-P energy: -109.887 bonds (distance) P-C4' energy: -101.815 flat angles C4'-P-C4' energy: -115.693 flat angles P-C4'-P energy: -88.721 tors. eta vs tors. theta energy: -134.369 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1589.533257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.533257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.150559 (E_RNA) where: Base-Base interactions energy: -1086.180 where: short stacking energy: -448.394 Base-Backbone interact. energy: 3.205 local terms energy: -520.175282 where: bonds (distance) C4'-P energy: -100.515 bonds (distance) P-C4' energy: -93.403 flat angles C4'-P-C4' energy: -120.203 flat angles P-C4'-P energy: -83.155 tors. eta vs tors. theta energy: -122.900 Dist. restrs. and SS energy: 13.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1471.037781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.037781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.647202 (E_RNA) where: Base-Base interactions energy: -1010.957 where: short stacking energy: -417.758 Base-Backbone interact. energy: -1.269 local terms energy: -462.420965 where: bonds (distance) C4'-P energy: -96.756 bonds (distance) P-C4' energy: -97.317 flat angles C4'-P-C4' energy: -90.367 flat angles P-C4'-P energy: -71.420 tors. eta vs tors. theta energy: -106.562 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2255.316684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.316684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.085715 (E_RNA) where: Base-Base interactions energy: -1569.473 where: short stacking energy: -669.137 Base-Backbone interact. energy: 0.358 local terms energy: -690.970553 where: bonds (distance) C4'-P energy: -125.479 bonds (distance) P-C4' energy: -119.191 flat angles C4'-P-C4' energy: -142.618 flat angles P-C4'-P energy: -92.861 tors. eta vs tors. theta energy: -210.820 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2192.486818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.486818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.837026 (E_RNA) where: Base-Base interactions energy: -1511.708 where: short stacking energy: -655.782 Base-Backbone interact. energy: -1.945 local terms energy: -682.184026 where: bonds (distance) C4'-P energy: -129.496 bonds (distance) P-C4' energy: -110.053 flat angles C4'-P-C4' energy: -133.583 flat angles P-C4'-P energy: -95.101 tors. eta vs tors. theta energy: -213.951 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2178.210258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.210258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.100192 (E_RNA) where: Base-Base interactions energy: -1497.463 where: short stacking energy: -613.577 Base-Backbone interact. energy: -1.120 local terms energy: -682.517684 where: bonds (distance) C4'-P energy: -120.217 bonds (distance) P-C4' energy: -121.452 flat angles C4'-P-C4' energy: -136.672 flat angles P-C4'-P energy: -97.441 tors. eta vs tors. theta energy: -206.735 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2100.734707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.734707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.115673 (E_RNA) where: Base-Base interactions energy: -1467.112 where: short stacking energy: -611.189 Base-Backbone interact. energy: -0.159 local terms energy: -635.844801 where: bonds (distance) C4'-P energy: -105.709 bonds (distance) P-C4' energy: -108.558 flat angles C4'-P-C4' energy: -132.917 flat angles P-C4'-P energy: -93.559 tors. eta vs tors. theta energy: -195.103 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1920.533688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.533688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.251059 (E_RNA) where: Base-Base interactions energy: -1317.420 where: short stacking energy: -550.145 Base-Backbone interact. energy: -0.223 local terms energy: -605.608277 where: bonds (distance) C4'-P energy: -101.937 bonds (distance) P-C4' energy: -108.234 flat angles C4'-P-C4' energy: -134.939 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -184.262 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1835.135135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.135135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.824574 (E_RNA) where: Base-Base interactions energy: -1280.862 where: short stacking energy: -529.462 Base-Backbone interact. energy: -1.772 local terms energy: -555.190715 where: bonds (distance) C4'-P energy: -95.235 bonds (distance) P-C4' energy: -105.203 flat angles C4'-P-C4' energy: -116.270 flat angles P-C4'-P energy: -58.434 tors. eta vs tors. theta energy: -180.048 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1744.517467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.517467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.730318 (E_RNA) where: Base-Base interactions energy: -1204.885 where: short stacking energy: -504.031 Base-Backbone interact. energy: 0.803 local terms energy: -542.647916 where: bonds (distance) C4'-P energy: -86.364 bonds (distance) P-C4' energy: -120.691 flat angles C4'-P-C4' energy: -118.922 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -154.194 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1639.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.395536 (E_RNA) where: Base-Base interactions energy: -1133.514 where: short stacking energy: -472.854 Base-Backbone interact. energy: 1.384 local terms energy: -512.265888 where: bonds (distance) C4'-P energy: -106.703 bonds (distance) P-C4' energy: -90.802 flat angles C4'-P-C4' energy: -111.278 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -136.976 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1545.925540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.925540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.667243 (E_RNA) where: Base-Base interactions energy: -1066.194 where: short stacking energy: -425.203 Base-Backbone interact. energy: 0.166 local terms energy: -484.638651 where: bonds (distance) C4'-P energy: -99.531 bonds (distance) P-C4' energy: -105.697 flat angles C4'-P-C4' energy: -111.078 flat angles P-C4'-P energy: -60.727 tors. eta vs tors. theta energy: -107.606 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1503.289255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.289255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.815334 (E_RNA) where: Base-Base interactions energy: -1052.405 where: short stacking energy: -439.609 Base-Backbone interact. energy: -1.769 local terms energy: -454.641487 where: bonds (distance) C4'-P energy: -97.989 bonds (distance) P-C4' energy: -71.112 flat angles C4'-P-C4' energy: -100.205 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -127.804 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2248.205376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.205376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.587658 (E_RNA) where: Base-Base interactions energy: -1544.119 where: short stacking energy: -651.739 Base-Backbone interact. energy: -1.690 local terms energy: -705.778549 where: bonds (distance) C4'-P energy: -127.731 bonds (distance) P-C4' energy: -122.722 flat angles C4'-P-C4' energy: -143.244 flat angles P-C4'-P energy: -96.260 tors. eta vs tors. theta energy: -215.823 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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2206.371996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.371996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.285095 (E_RNA) where: Base-Base interactions energy: -1534.278 where: short stacking energy: -629.314 Base-Backbone interact. energy: -1.845 local terms energy: -673.161443 where: bonds (distance) C4'-P energy: -116.485 bonds (distance) P-C4' energy: -114.760 flat angles C4'-P-C4' energy: -138.975 flat angles P-C4'-P energy: -99.086 tors. eta vs tors. theta energy: -203.857 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2208.229231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.229231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.690792 (E_RNA) where: Base-Base interactions energy: -1520.430 where: short stacking energy: -645.358 Base-Backbone interact. energy: -2.909 local terms energy: -686.351342 where: bonds (distance) C4'-P energy: -116.488 bonds (distance) P-C4' energy: -120.054 flat angles C4'-P-C4' energy: -144.067 flat angles P-C4'-P energy: -96.009 tors. eta vs tors. theta energy: -209.733 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2094.486907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.486907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.159886 (E_RNA) where: Base-Base interactions energy: -1439.334 where: short stacking energy: -602.968 Base-Backbone interact. energy: -2.281 local terms energy: -654.544481 where: bonds (distance) C4'-P energy: -114.058 bonds (distance) P-C4' energy: -126.728 flat angles C4'-P-C4' energy: -135.598 flat angles P-C4'-P energy: -79.811 tors. eta vs tors. theta energy: -198.350 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1857.050183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.050183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.272732 (E_RNA) where: Base-Base interactions energy: -1243.530 where: short stacking energy: -529.174 Base-Backbone interact. energy: 0.516 local terms energy: -617.259066 where: bonds (distance) C4'-P energy: -124.947 bonds (distance) P-C4' energy: -114.744 flat angles C4'-P-C4' energy: -128.947 flat angles P-C4'-P energy: -76.790 tors. eta vs tors. theta energy: -171.831 Dist. restrs. and SS energy: 3.223 (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: 284 Temperature: 1.150000 Total energy: -1884.825683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.825683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.537789 (E_RNA) where: Base-Base interactions energy: -1287.761 where: short stacking energy: -543.089 Base-Backbone interact. energy: 0.101 local terms energy: -606.877524 where: bonds (distance) C4'-P energy: -106.564 bonds (distance) P-C4' energy: -118.475 flat angles C4'-P-C4' energy: -128.865 flat angles P-C4'-P energy: -80.303 tors. eta vs tors. theta energy: -172.670 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: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1770.405492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.405492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.096589 (E_RNA) where: Base-Base interactions energy: -1220.905 where: short stacking energy: -505.848 Base-Backbone interact. energy: -1.438 local terms energy: -551.753927 where: bonds (distance) C4'-P energy: -81.523 bonds (distance) P-C4' energy: -106.052 flat angles C4'-P-C4' energy: -109.795 flat angles P-C4'-P energy: -87.257 tors. eta vs tors. theta energy: -167.127 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1692.720126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.720126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.264051 (E_RNA) where: Base-Base interactions energy: -1159.903 where: short stacking energy: -474.599 Base-Backbone interact. energy: 4.287 local terms energy: -539.647874 where: bonds (distance) C4'-P energy: -93.733 bonds (distance) P-C4' energy: -105.774 flat angles C4'-P-C4' energy: -125.532 flat angles P-C4'-P energy: -69.302 tors. eta vs tors. theta energy: -145.308 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1561.842676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.842676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.623381 (E_RNA) where: Base-Base interactions energy: -1077.900 where: short stacking energy: -442.633 Base-Backbone interact. energy: -1.021 local terms energy: -488.702374 where: bonds (distance) C4'-P energy: -84.193 bonds (distance) P-C4' energy: -92.428 flat angles C4'-P-C4' energy: -118.004 flat angles P-C4'-P energy: -64.926 tors. eta vs tors. theta energy: -129.151 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1490.520056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.520056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.782344 (E_RNA) where: Base-Base interactions energy: -1051.427 where: short stacking energy: -419.508 Base-Backbone interact. energy: -0.108 local terms energy: -442.247910 where: bonds (distance) C4'-P energy: -73.287 bonds (distance) P-C4' energy: -84.295 flat angles C4'-P-C4' energy: -100.945 flat angles P-C4'-P energy: -63.822 tors. eta vs tors. theta energy: -119.899 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2239.652440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.652440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.478651 (E_RNA) where: Base-Base interactions energy: -1562.717 where: short stacking energy: -648.735 Base-Backbone interact. energy: -1.603 local terms energy: -678.159225 where: bonds (distance) C4'-P energy: -123.959 bonds (distance) P-C4' energy: -117.512 flat angles C4'-P-C4' energy: -142.514 flat angles P-C4'-P energy: -84.966 tors. eta vs tors. theta energy: -209.208 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2219.718128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.718128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.608860 (E_RNA) where: Base-Base interactions energy: -1516.346 where: short stacking energy: -638.547 Base-Backbone interact. energy: -0.986 local terms energy: -706.276613 where: bonds (distance) C4'-P energy: -131.708 bonds (distance) P-C4' energy: -127.112 flat angles C4'-P-C4' energy: -135.171 flat angles P-C4'-P energy: -100.152 tors. eta vs tors. theta energy: -212.134 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2192.563718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.563718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.735371 (E_RNA) where: Base-Base interactions energy: -1524.600 where: short stacking energy: -640.289 Base-Backbone interact. energy: -1.712 local terms energy: -669.423917 where: bonds (distance) C4'-P energy: -113.578 bonds (distance) P-C4' energy: -124.668 flat angles C4'-P-C4' energy: -136.815 flat angles P-C4'-P energy: -90.824 tors. eta vs tors. theta energy: -203.539 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2087.400381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.400381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.519720 (E_RNA) where: Base-Base interactions energy: -1445.409 where: short stacking energy: -623.614 Base-Backbone interact. energy: 0.150 local terms energy: -645.259963 where: bonds (distance) C4'-P energy: -109.517 bonds (distance) P-C4' energy: -131.247 flat angles C4'-P-C4' energy: -122.277 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -193.524 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1887.883402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.883402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.798521 (E_RNA) where: Base-Base interactions energy: -1304.795 where: short stacking energy: -548.758 Base-Backbone interact. energy: -2.927 local terms energy: -582.077153 where: bonds (distance) C4'-P energy: -94.586 bonds (distance) P-C4' energy: -121.742 flat angles C4'-P-C4' energy: -115.369 flat angles P-C4'-P energy: -79.911 tors. eta vs tors. theta energy: -170.469 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1817.390295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.390295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.441903 (E_RNA) where: Base-Base interactions energy: -1220.988 where: short stacking energy: -525.022 Base-Backbone interact. energy: -2.941 local terms energy: -598.513152 where: bonds (distance) C4'-P energy: -109.150 bonds (distance) P-C4' energy: -109.760 flat angles C4'-P-C4' energy: -130.242 flat angles P-C4'-P energy: -76.119 tors. eta vs tors. theta energy: -173.242 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1816.431542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.431542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.085571 (E_RNA) where: Base-Base interactions energy: -1284.175 where: short stacking energy: -525.693 Base-Backbone interact. energy: -0.393 local terms energy: -534.517360 where: bonds (distance) C4'-P energy: -107.562 bonds (distance) P-C4' energy: -81.523 flat angles C4'-P-C4' energy: -120.027 flat angles P-C4'-P energy: -73.983 tors. eta vs tors. theta energy: -151.423 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1695.324404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.324404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.351661 (E_RNA) where: Base-Base interactions energy: -1155.683 where: short stacking energy: -502.871 Base-Backbone interact. energy: 0.666 local terms energy: -544.334541 where: bonds (distance) C4'-P energy: -105.048 bonds (distance) P-C4' energy: -94.231 flat angles C4'-P-C4' energy: -119.832 flat angles P-C4'-P energy: -73.380 tors. eta vs tors. theta energy: -151.844 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1561.959009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.959009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.136449 (E_RNA) where: Base-Base interactions energy: -1069.565 where: short stacking energy: -450.874 Base-Backbone interact. energy: 0.229 local terms energy: -503.800045 where: bonds (distance) C4'-P energy: -95.711 bonds (distance) P-C4' energy: -98.299 flat angles C4'-P-C4' energy: -118.883 flat angles P-C4'-P energy: -63.798 tors. eta vs tors. theta energy: -127.109 Dist. restrs. and SS energy: 11.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1507.955940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.955940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.734242 (E_RNA) where: Base-Base interactions energy: -1032.326 where: short stacking energy: -413.635 Base-Backbone interact. energy: 1.901 local terms energy: -484.309828 where: bonds (distance) C4'-P energy: -95.100 bonds (distance) P-C4' energy: -111.838 flat angles C4'-P-C4' energy: -99.679 flat angles P-C4'-P energy: -65.411 tors. eta vs tors. theta energy: -112.282 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2286.046450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.046450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.336186 (E_RNA) where: Base-Base interactions energy: -1588.047 where: short stacking energy: -655.680 Base-Backbone interact. energy: 0.628 local terms energy: -701.917112 where: bonds (distance) C4'-P energy: -116.048 bonds (distance) P-C4' energy: -118.054 flat angles C4'-P-C4' energy: -151.718 flat angles P-C4'-P energy: -98.890 tors. eta vs tors. theta energy: -217.207 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2205.267974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.267974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.034672 (E_RNA) where: Base-Base interactions energy: -1546.100 where: short stacking energy: -643.525 Base-Backbone interact. energy: -2.025 local terms energy: -659.909959 where: bonds (distance) C4'-P energy: -116.008 bonds (distance) P-C4' energy: -118.983 flat angles C4'-P-C4' energy: -145.248 flat angles P-C4'-P energy: -73.578 tors. eta vs tors. theta energy: -206.092 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2159.411391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.411391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.074406 (E_RNA) where: Base-Base interactions energy: -1508.209 where: short stacking energy: -640.613 Base-Backbone interact. energy: -2.526 local terms energy: -653.339792 where: bonds (distance) C4'-P energy: -116.062 bonds (distance) P-C4' energy: -106.049 flat angles C4'-P-C4' energy: -138.044 flat angles P-C4'-P energy: -87.200 tors. eta vs tors. theta energy: -205.985 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2081.489878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.489878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.452995 (E_RNA) where: Base-Base interactions energy: -1448.523 where: short stacking energy: -624.630 Base-Backbone interact. energy: -2.062 local terms energy: -633.867063 where: bonds (distance) C4'-P energy: -103.041 bonds (distance) P-C4' energy: -123.121 flat angles C4'-P-C4' energy: -123.287 flat angles P-C4'-P energy: -85.678 tors. eta vs tors. theta energy: -198.741 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1896.247045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.247045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.974627 (E_RNA) where: Base-Base interactions energy: -1305.897 where: short stacking energy: -539.461 Base-Backbone interact. energy: -1.914 local terms energy: -592.163158 where: bonds (distance) C4'-P energy: -93.510 bonds (distance) P-C4' energy: -114.455 flat angles C4'-P-C4' energy: -128.833 flat angles P-C4'-P energy: -80.387 tors. eta vs tors. theta energy: -174.978 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1838.021382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.021382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.892590 (E_RNA) where: Base-Base interactions energy: -1267.246 where: short stacking energy: -529.198 Base-Backbone interact. energy: -3.762 local terms energy: -569.884757 where: bonds (distance) C4'-P energy: -104.215 bonds (distance) P-C4' energy: -90.674 flat angles C4'-P-C4' energy: -126.258 flat angles P-C4'-P energy: -84.115 tors. eta vs tors. theta energy: -164.623 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1806.299373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.299373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.048526 (E_RNA) where: Base-Base interactions energy: -1262.269 where: short stacking energy: -517.852 Base-Backbone interact. energy: 0.251 local terms energy: -546.029699 where: bonds (distance) C4'-P energy: -96.771 bonds (distance) P-C4' energy: -100.744 flat angles C4'-P-C4' energy: -110.770 flat angles P-C4'-P energy: -80.071 tors. eta vs tors. theta energy: -157.673 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1711.683998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.683998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.545294 (E_RNA) where: Base-Base interactions energy: -1179.856 where: short stacking energy: -496.422 Base-Backbone interact. energy: -2.384 local terms energy: -532.305660 where: bonds (distance) C4'-P energy: -111.381 bonds (distance) P-C4' energy: -70.329 flat angles C4'-P-C4' energy: -118.057 flat angles P-C4'-P energy: -71.382 tors. eta vs tors. theta energy: -161.158 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1600.931682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.931682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.053185 (E_RNA) where: Base-Base interactions energy: -1090.353 where: short stacking energy: -458.648 Base-Backbone interact. energy: -0.823 local terms energy: -513.877102 where: bonds (distance) C4'-P energy: -93.657 bonds (distance) P-C4' energy: -89.311 flat angles C4'-P-C4' energy: -113.019 flat angles P-C4'-P energy: -83.541 tors. eta vs tors. theta energy: -134.349 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1514.156527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.156527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.419799 (E_RNA) where: Base-Base interactions energy: -1036.167 where: short stacking energy: -429.184 Base-Backbone interact. energy: -1.763 local terms energy: -481.489914 where: bonds (distance) C4'-P energy: -93.615 bonds (distance) P-C4' energy: -93.424 flat angles C4'-P-C4' energy: -104.605 flat angles P-C4'-P energy: -77.790 tors. eta vs tors. theta energy: -112.057 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2285.977175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.977175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.042618 (E_RNA) where: Base-Base interactions energy: -1585.681 where: short stacking energy: -666.846 Base-Backbone interact. energy: -1.550 local terms energy: -700.811001 where: bonds (distance) C4'-P energy: -123.322 bonds (distance) P-C4' energy: -121.973 flat angles C4'-P-C4' energy: -139.667 flat angles P-C4'-P energy: -101.177 tors. eta vs tors. theta energy: -214.673 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2217.658832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.658832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.044931 (E_RNA) where: Base-Base interactions energy: -1537.483 where: short stacking energy: -632.767 Base-Backbone interact. energy: -3.146 local terms energy: -679.415839 where: bonds (distance) C4'-P energy: -124.650 bonds (distance) P-C4' energy: -112.557 flat angles C4'-P-C4' energy: -132.988 flat angles P-C4'-P energy: -105.297 tors. eta vs tors. theta energy: -203.924 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2155.981185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.981185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.126177 (E_RNA) where: Base-Base interactions energy: -1473.058 where: short stacking energy: -626.707 Base-Backbone interact. energy: -3.024 local terms energy: -682.043838 where: bonds (distance) C4'-P energy: -113.361 bonds (distance) P-C4' energy: -120.002 flat angles C4'-P-C4' energy: -143.337 flat angles P-C4'-P energy: -97.962 tors. eta vs tors. theta energy: -207.382 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2094.548668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.548668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.289074 (E_RNA) where: Base-Base interactions energy: -1447.962 where: short stacking energy: -608.075 Base-Backbone interact. energy: -2.623 local terms energy: -646.704007 where: bonds (distance) C4'-P energy: -125.369 bonds (distance) P-C4' energy: -103.231 flat angles C4'-P-C4' energy: -134.495 flat angles P-C4'-P energy: -86.243 tors. eta vs tors. theta energy: -197.366 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1923.385877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.385877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.570076 (E_RNA) where: Base-Base interactions energy: -1300.280 where: short stacking energy: -547.827 Base-Backbone interact. energy: -1.374 local terms energy: -623.915620 where: bonds (distance) C4'-P energy: -114.132 bonds (distance) P-C4' energy: -121.054 flat angles C4'-P-C4' energy: -130.242 flat angles P-C4'-P energy: -93.974 tors. eta vs tors. theta energy: -164.513 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1853.631361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.631361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.414152 (E_RNA) where: Base-Base interactions energy: -1263.838 where: short stacking energy: -528.477 Base-Backbone interact. energy: -1.143 local terms energy: -592.433079 where: bonds (distance) C4'-P energy: -102.704 bonds (distance) P-C4' energy: -99.627 flat angles C4'-P-C4' energy: -132.409 flat angles P-C4'-P energy: -81.089 tors. eta vs tors. theta energy: -176.604 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1821.339314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.339314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.511141 (E_RNA) where: Base-Base interactions energy: -1267.406 where: short stacking energy: -510.730 Base-Backbone interact. energy: -1.556 local terms energy: -554.549062 where: bonds (distance) C4'-P energy: -98.227 bonds (distance) P-C4' energy: -98.521 flat angles C4'-P-C4' energy: -133.617 flat angles P-C4'-P energy: -63.874 tors. eta vs tors. theta energy: -160.311 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1655.001828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.001828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.287748 (E_RNA) where: Base-Base interactions energy: -1140.572 where: short stacking energy: -475.255 Base-Backbone interact. energy: 3.637 local terms energy: -521.352099 where: bonds (distance) C4'-P energy: -103.304 bonds (distance) P-C4' energy: -105.787 flat angles C4'-P-C4' energy: -103.433 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -139.984 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1596.456510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.456510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.261195 (E_RNA) where: Base-Base interactions energy: -1120.837 where: short stacking energy: -460.283 Base-Backbone interact. energy: 0.768 local terms energy: -481.192104 where: bonds (distance) C4'-P energy: -82.362 bonds (distance) P-C4' energy: -88.316 flat angles C4'-P-C4' energy: -115.171 flat angles P-C4'-P energy: -67.576 tors. eta vs tors. theta energy: -127.768 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1523.549797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.549797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.429833 (E_RNA) where: Base-Base interactions energy: -1035.140 where: short stacking energy: -425.915 Base-Backbone interact. energy: -0.868 local terms energy: -495.422619 where: bonds (distance) C4'-P energy: -80.463 bonds (distance) P-C4' energy: -102.182 flat angles C4'-P-C4' energy: -114.911 flat angles P-C4'-P energy: -71.622 tors. eta vs tors. theta energy: -126.245 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2258.549926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.549926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.365536 (E_RNA) where: Base-Base interactions energy: -1558.843 where: short stacking energy: -653.042 Base-Backbone interact. energy: -2.321 local terms energy: -699.201300 where: bonds (distance) C4'-P energy: -131.396 bonds (distance) P-C4' energy: -112.709 flat angles C4'-P-C4' energy: -143.358 flat angles P-C4'-P energy: -96.239 tors. eta vs tors. theta energy: -215.499 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2209.811045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.811045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.443915 (E_RNA) where: Base-Base interactions energy: -1540.353 where: short stacking energy: -646.594 Base-Backbone interact. energy: -2.887 local terms energy: -669.203971 where: bonds (distance) C4'-P energy: -124.987 bonds (distance) P-C4' energy: -114.371 flat angles C4'-P-C4' energy: -139.344 flat angles P-C4'-P energy: -88.071 tors. eta vs tors. theta energy: -202.431 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2182.924834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.924834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.560090 (E_RNA) where: Base-Base interactions energy: -1517.705 where: short stacking energy: -609.188 Base-Backbone interact. energy: -1.433 local terms energy: -666.422030 where: bonds (distance) C4'-P energy: -116.035 bonds (distance) P-C4' energy: -118.038 flat angles C4'-P-C4' energy: -141.259 flat angles P-C4'-P energy: -85.651 tors. eta vs tors. theta energy: -205.438 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2110.793865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.793865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.567992 (E_RNA) where: Base-Base interactions energy: -1443.669 where: short stacking energy: -578.709 Base-Backbone interact. energy: -1.980 local terms energy: -666.918971 where: bonds (distance) C4'-P energy: -128.254 bonds (distance) P-C4' energy: -119.635 flat angles C4'-P-C4' energy: -131.002 flat angles P-C4'-P energy: -90.394 tors. eta vs tors. theta energy: -197.633 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1910.769557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.769557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.075107 (E_RNA) where: Base-Base interactions energy: -1326.850 where: short stacking energy: -575.622 Base-Backbone interact. energy: -3.689 local terms energy: -582.536124 where: bonds (distance) C4'-P energy: -98.854 bonds (distance) P-C4' energy: -109.645 flat angles C4'-P-C4' energy: -123.353 flat angles P-C4'-P energy: -80.178 tors. eta vs tors. theta energy: -170.506 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1808.790169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.790169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.512833 (E_RNA) where: Base-Base interactions energy: -1247.642 where: short stacking energy: -527.100 Base-Backbone interact. energy: 0.177 local terms energy: -564.047158 where: bonds (distance) C4'-P energy: -107.111 bonds (distance) P-C4' energy: -104.855 flat angles C4'-P-C4' energy: -116.113 flat angles P-C4'-P energy: -81.838 tors. eta vs tors. theta energy: -154.130 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1840.552630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.552630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.248052 (E_RNA) where: Base-Base interactions energy: -1270.896 where: short stacking energy: -525.747 Base-Backbone interact. energy: -0.408 local terms energy: -571.944614 where: bonds (distance) C4'-P energy: -95.619 bonds (distance) P-C4' energy: -101.537 flat angles C4'-P-C4' energy: -110.725 flat angles P-C4'-P energy: -89.738 tors. eta vs tors. theta energy: -174.326 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1654.088630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.088630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.198194 (E_RNA) where: Base-Base interactions energy: -1120.847 where: short stacking energy: -466.499 Base-Backbone interact. energy: -0.575 local terms energy: -536.776543 where: bonds (distance) C4'-P energy: -94.795 bonds (distance) P-C4' energy: -102.723 flat angles C4'-P-C4' energy: -116.072 flat angles P-C4'-P energy: -74.501 tors. eta vs tors. theta energy: -148.686 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1598.951536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.951536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.944877 (E_RNA) where: Base-Base interactions energy: -1106.982 where: short stacking energy: -457.857 Base-Backbone interact. energy: 2.721 local terms energy: -498.683706 where: bonds (distance) C4'-P energy: -93.250 bonds (distance) P-C4' energy: -101.304 flat angles C4'-P-C4' energy: -125.618 flat angles P-C4'-P energy: -56.741 tors. eta vs tors. theta energy: -121.770 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1496.520235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.520235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.610419 (E_RNA) where: Base-Base interactions energy: -1036.191 where: short stacking energy: -421.329 Base-Backbone interact. energy: -3.940 local terms energy: -461.479696 where: bonds (distance) C4'-P energy: -104.139 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -92.170 flat angles P-C4'-P energy: -66.696 tors. eta vs tors. theta energy: -113.550 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2267.881344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.881344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.572948 (E_RNA) where: Base-Base interactions energy: -1581.481 where: short stacking energy: -655.808 Base-Backbone interact. energy: -1.555 local terms energy: -688.536807 where: bonds (distance) C4'-P energy: -109.730 bonds (distance) P-C4' energy: -122.089 flat angles C4'-P-C4' energy: -137.917 flat angles P-C4'-P energy: -111.204 tors. eta vs tors. theta energy: -207.596 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2220.848837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.848837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.912460 (E_RNA) where: Base-Base interactions energy: -1538.732 where: short stacking energy: -622.995 Base-Backbone interact. energy: -2.248 local terms energy: -682.932060 where: bonds (distance) C4'-P energy: -125.847 bonds (distance) P-C4' energy: -121.300 flat angles C4'-P-C4' energy: -129.882 flat angles P-C4'-P energy: -94.554 tors. eta vs tors. theta energy: -211.349 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2207.078286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.078286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.337539 (E_RNA) where: Base-Base interactions energy: -1548.508 where: short stacking energy: -642.349 Base-Backbone interact. energy: 2.102 local terms energy: -662.931728 where: bonds (distance) C4'-P energy: -118.037 bonds (distance) P-C4' energy: -106.287 flat angles C4'-P-C4' energy: -131.033 flat angles P-C4'-P energy: -95.057 tors. eta vs tors. theta energy: -212.517 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2076.365563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.365563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.002391 (E_RNA) where: Base-Base interactions energy: -1439.171 where: short stacking energy: -574.007 Base-Backbone interact. energy: 0.479 local terms energy: -642.309868 where: bonds (distance) C4'-P energy: -111.142 bonds (distance) P-C4' energy: -113.882 flat angles C4'-P-C4' energy: -136.435 flat angles P-C4'-P energy: -84.215 tors. eta vs tors. theta energy: -196.635 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1912.567530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.567530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.500460 (E_RNA) where: Base-Base interactions energy: -1317.883 where: short stacking energy: -550.040 Base-Backbone interact. energy: -3.534 local terms energy: -595.083621 where: bonds (distance) C4'-P energy: -113.270 bonds (distance) P-C4' energy: -113.582 flat angles C4'-P-C4' energy: -119.149 flat angles P-C4'-P energy: -83.337 tors. eta vs tors. theta energy: -165.746 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1888.126633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.126633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.215015 (E_RNA) where: Base-Base interactions energy: -1285.229 where: short stacking energy: -544.647 Base-Backbone interact. energy: -0.405 local terms energy: -606.581020 where: bonds (distance) C4'-P energy: -106.782 bonds (distance) P-C4' energy: -125.583 flat angles C4'-P-C4' energy: -121.253 flat angles P-C4'-P energy: -80.390 tors. eta vs tors. theta energy: -172.573 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1788.142624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.142624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.695111 (E_RNA) where: Base-Base interactions energy: -1239.291 where: short stacking energy: -508.787 Base-Backbone interact. energy: 2.758 local terms energy: -553.161930 where: bonds (distance) C4'-P energy: -109.150 bonds (distance) P-C4' energy: -98.147 flat angles C4'-P-C4' energy: -120.554 flat angles P-C4'-P energy: -76.338 tors. eta vs tors. theta energy: -148.973 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1651.075046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.075046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.861745 (E_RNA) where: Base-Base interactions energy: -1131.183 where: short stacking energy: -467.831 Base-Backbone interact. energy: -0.212 local terms energy: -522.466695 where: bonds (distance) C4'-P energy: -94.404 bonds (distance) P-C4' energy: -96.178 flat angles C4'-P-C4' energy: -126.863 flat angles P-C4'-P energy: -71.752 tors. eta vs tors. theta energy: -133.270 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1610.593143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.593143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.457019 (E_RNA) where: Base-Base interactions energy: -1104.398 where: short stacking energy: -454.155 Base-Backbone interact. energy: 1.629 local terms energy: -509.688143 where: bonds (distance) C4'-P energy: -80.740 bonds (distance) P-C4' energy: -105.034 flat angles C4'-P-C4' energy: -113.195 flat angles P-C4'-P energy: -74.729 tors. eta vs tors. theta energy: -135.990 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1496.778511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.778511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.671924 (E_RNA) where: Base-Base interactions energy: -1017.262 where: short stacking energy: -424.780 Base-Backbone interact. energy: 0.335 local terms energy: -487.744780 where: bonds (distance) C4'-P energy: -83.228 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -118.119 flat angles P-C4'-P energy: -70.331 tors. eta vs tors. theta energy: -134.513 Dist. restrs. and SS energy: 7.893 (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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2289.108665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.108665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.838291 (E_RNA) where: Base-Base interactions energy: -1572.220 where: short stacking energy: -666.929 Base-Backbone interact. energy: -3.229 local terms energy: -716.389912 where: bonds (distance) C4'-P energy: -122.268 bonds (distance) P-C4' energy: -138.625 flat angles C4'-P-C4' energy: -137.445 flat angles P-C4'-P energy: -99.036 tors. eta vs tors. theta energy: -219.016 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2207.574240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.574240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.421522 (E_RNA) where: Base-Base interactions energy: -1516.725 where: short stacking energy: -646.304 Base-Backbone interact. energy: -3.883 local terms energy: -690.812941 where: bonds (distance) C4'-P energy: -112.820 bonds (distance) P-C4' energy: -109.667 flat angles C4'-P-C4' energy: -156.037 flat angles P-C4'-P energy: -99.625 tors. eta vs tors. theta energy: -212.665 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2173.208826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.208826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.729113 (E_RNA) where: Base-Base interactions energy: -1499.475 where: short stacking energy: -628.928 Base-Backbone interact. energy: -2.011 local terms energy: -673.242612 where: bonds (distance) C4'-P energy: -112.393 bonds (distance) P-C4' energy: -119.184 flat angles C4'-P-C4' energy: -142.707 flat angles P-C4'-P energy: -89.367 tors. eta vs tors. theta energy: -209.591 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2078.643156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.643156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.304353 (E_RNA) where: Base-Base interactions energy: -1464.996 where: short stacking energy: -612.189 Base-Backbone interact. energy: -1.757 local terms energy: -614.551775 where: bonds (distance) C4'-P energy: -107.192 bonds (distance) P-C4' energy: -108.874 flat angles C4'-P-C4' energy: -131.907 flat angles P-C4'-P energy: -79.605 tors. eta vs tors. theta energy: -186.974 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2004.236383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.236383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.005959 (E_RNA) where: Base-Base interactions energy: -1381.802 where: short stacking energy: -578.123 Base-Backbone interact. energy: -2.490 local terms energy: -623.714004 where: bonds (distance) C4'-P energy: -107.947 bonds (distance) P-C4' energy: -122.188 flat angles C4'-P-C4' energy: -126.723 flat angles P-C4'-P energy: -87.175 tors. eta vs tors. theta energy: -179.681 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1862.926310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.926310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.956692 (E_RNA) where: Base-Base interactions energy: -1283.851 where: short stacking energy: -535.091 Base-Backbone interact. energy: -0.951 local terms energy: -587.154649 where: bonds (distance) C4'-P energy: -99.120 bonds (distance) P-C4' energy: -113.862 flat angles C4'-P-C4' energy: -119.267 flat angles P-C4'-P energy: -78.880 tors. eta vs tors. theta energy: -176.025 Dist. restrs. and SS energy: 9.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1792.989454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.989454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.359879 (E_RNA) where: Base-Base interactions energy: -1232.632 where: short stacking energy: -525.820 Base-Backbone interact. energy: 4.199 local terms energy: -569.927240 where: bonds (distance) C4'-P energy: -107.667 bonds (distance) P-C4' energy: -107.202 flat angles C4'-P-C4' energy: -123.790 flat angles P-C4'-P energy: -75.278 tors. eta vs tors. theta energy: -155.990 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1644.730811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.730811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.267023 (E_RNA) where: Base-Base interactions energy: -1144.757 where: short stacking energy: -477.321 Base-Backbone interact. energy: -1.238 local terms energy: -505.271553 where: bonds (distance) C4'-P energy: -92.056 bonds (distance) P-C4' energy: -91.202 flat angles C4'-P-C4' energy: -117.257 flat angles P-C4'-P energy: -55.966 tors. eta vs tors. theta energy: -148.790 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1569.172196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.172196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.907966 (E_RNA) where: Base-Base interactions energy: -1067.483 where: short stacking energy: -458.483 Base-Backbone interact. energy: -0.284 local terms energy: -504.140725 where: bonds (distance) C4'-P energy: -101.443 bonds (distance) P-C4' energy: -101.565 flat angles C4'-P-C4' energy: -116.695 flat angles P-C4'-P energy: -59.346 tors. eta vs tors. theta energy: -125.091 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1509.878041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.878041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.199309 (E_RNA) where: Base-Base interactions energy: -1066.310 where: short stacking energy: -443.584 Base-Backbone interact. energy: 1.550 local terms energy: -451.439034 where: bonds (distance) C4'-P energy: -92.583 bonds (distance) P-C4' energy: -88.141 flat angles C4'-P-C4' energy: -101.543 flat angles P-C4'-P energy: -61.348 tors. eta vs tors. theta energy: -107.824 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2275.628194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.628194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.673263 (E_RNA) where: Base-Base interactions energy: -1554.613 where: short stacking energy: -661.969 Base-Backbone interact. energy: -1.481 local terms energy: -723.579480 where: bonds (distance) C4'-P energy: -133.007 bonds (distance) P-C4' energy: -136.715 flat angles C4'-P-C4' energy: -135.527 flat angles P-C4'-P energy: -104.892 tors. eta vs tors. theta energy: -213.438 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2225.737858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.737858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.956840 (E_RNA) where: Base-Base interactions energy: -1543.660 where: short stacking energy: -649.685 Base-Backbone interact. energy: -2.103 local terms energy: -683.194684 where: bonds (distance) C4'-P energy: -121.389 bonds (distance) P-C4' energy: -121.006 flat angles C4'-P-C4' energy: -142.351 flat angles P-C4'-P energy: -95.163 tors. eta vs tors. theta energy: -203.285 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2169.377045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.377045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.775945 (E_RNA) where: Base-Base interactions energy: -1487.766 where: short stacking energy: -611.099 Base-Backbone interact. energy: -2.753 local terms energy: -682.256922 where: bonds (distance) C4'-P energy: -121.540 bonds (distance) P-C4' energy: -136.669 flat angles C4'-P-C4' energy: -131.154 flat angles P-C4'-P energy: -90.717 tors. eta vs tors. theta energy: -202.177 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2057.718240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.718240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.254269 (E_RNA) where: Base-Base interactions energy: -1434.066 where: short stacking energy: -629.443 Base-Backbone interact. energy: 0.561 local terms energy: -626.748714 where: bonds (distance) C4'-P energy: -110.976 bonds (distance) P-C4' energy: -109.047 flat angles C4'-P-C4' energy: -119.092 flat angles P-C4'-P energy: -87.093 tors. eta vs tors. theta energy: -200.541 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1977.766121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.766121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.369463 (E_RNA) where: Base-Base interactions energy: -1352.821 where: short stacking energy: -563.850 Base-Backbone interact. energy: -1.009 local terms energy: -627.539515 where: bonds (distance) C4'-P energy: -92.926 bonds (distance) P-C4' energy: -120.359 flat angles C4'-P-C4' energy: -140.336 flat angles P-C4'-P energy: -95.141 tors. eta vs tors. theta energy: -178.777 Dist. restrs. and SS energy: 3.603 (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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1823.121158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.121158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.233915 (E_RNA) where: Base-Base interactions energy: -1241.800 where: short stacking energy: -519.653 Base-Backbone interact. energy: -1.056 local terms energy: -584.377743 where: bonds (distance) C4'-P energy: -88.676 bonds (distance) P-C4' energy: -121.268 flat angles C4'-P-C4' energy: -123.243 flat angles P-C4'-P energy: -71.654 tors. eta vs tors. theta energy: -179.536 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1797.793769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.793769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.732631 (E_RNA) where: Base-Base interactions energy: -1215.678 where: short stacking energy: -510.472 Base-Backbone interact. energy: -2.090 local terms energy: -585.964628 where: bonds (distance) C4'-P energy: -106.960 bonds (distance) P-C4' energy: -117.124 flat angles C4'-P-C4' energy: -115.035 flat angles P-C4'-P energy: -87.891 tors. eta vs tors. theta energy: -158.954 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1649.881247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.881247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.344133 (E_RNA) where: Base-Base interactions energy: -1119.111 where: short stacking energy: -472.416 Base-Backbone interact. energy: 0.865 local terms energy: -536.097909 where: bonds (distance) C4'-P energy: -102.576 bonds (distance) P-C4' energy: -110.181 flat angles C4'-P-C4' energy: -121.428 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -139.077 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1586.885820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.885820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.251709 (E_RNA) where: Base-Base interactions energy: -1115.539 where: short stacking energy: -442.519 Base-Backbone interact. energy: 3.969 local terms energy: -480.682195 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -92.837 flat angles C4'-P-C4' energy: -104.646 flat angles P-C4'-P energy: -79.991 tors. eta vs tors. theta energy: -125.675 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1551.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.468143 (E_RNA) where: Base-Base interactions energy: -1060.715 where: short stacking energy: -446.594 Base-Backbone interact. energy: 2.387 local terms energy: -500.139423 where: bonds (distance) C4'-P energy: -95.261 bonds (distance) P-C4' energy: -85.287 flat angles C4'-P-C4' energy: -110.915 flat angles P-C4'-P energy: -78.916 tors. eta vs tors. theta energy: -129.761 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2234.016250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.016250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.942126 (E_RNA) where: Base-Base interactions energy: -1556.488 where: short stacking energy: -655.716 Base-Backbone interact. energy: -1.628 local terms energy: -678.825545 where: bonds (distance) C4'-P energy: -129.162 bonds (distance) P-C4' energy: -118.715 flat angles C4'-P-C4' energy: -142.011 flat angles P-C4'-P energy: -86.885 tors. eta vs tors. theta energy: -202.053 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2273.322189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.322189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.222371 (E_RNA) where: Base-Base interactions energy: -1576.790 where: short stacking energy: -683.775 Base-Backbone interact. energy: 6.943 local terms energy: -708.375495 where: bonds (distance) C4'-P energy: -129.296 bonds (distance) P-C4' energy: -122.564 flat angles C4'-P-C4' energy: -152.018 flat angles P-C4'-P energy: -87.480 tors. eta vs tors. theta energy: -217.018 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2198.549763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.549763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.035549 (E_RNA) where: Base-Base interactions energy: -1530.140 where: short stacking energy: -623.957 Base-Backbone interact. energy: -0.109 local terms energy: -669.786563 where: bonds (distance) C4'-P energy: -121.069 bonds (distance) P-C4' energy: -119.390 flat angles C4'-P-C4' energy: -135.195 flat angles P-C4'-P energy: -80.322 tors. eta vs tors. theta energy: -213.809 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2046.016946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.016946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.066843 (E_RNA) where: Base-Base interactions energy: -1403.990 where: short stacking energy: -575.419 Base-Backbone interact. energy: -2.064 local terms energy: -642.012330 where: bonds (distance) C4'-P energy: -99.468 bonds (distance) P-C4' energy: -116.839 flat angles C4'-P-C4' energy: -136.212 flat angles P-C4'-P energy: -103.092 tors. eta vs tors. theta energy: -186.401 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1940.897446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.897446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.886676 (E_RNA) where: Base-Base interactions energy: -1335.114 where: short stacking energy: -531.969 Base-Backbone interact. energy: -1.526 local terms energy: -606.246039 where: bonds (distance) C4'-P energy: -119.996 bonds (distance) P-C4' energy: -114.151 flat angles C4'-P-C4' energy: -110.051 flat angles P-C4'-P energy: -94.343 tors. eta vs tors. theta energy: -167.705 Dist. restrs. and SS energy: 1.989 (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: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1888.621718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.621718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.900894 (E_RNA) where: Base-Base interactions energy: -1285.151 where: short stacking energy: -524.477 Base-Backbone interact. energy: 0.143 local terms energy: -605.893040 where: bonds (distance) C4'-P energy: -96.712 bonds (distance) P-C4' energy: -118.079 flat angles C4'-P-C4' energy: -127.363 flat angles P-C4'-P energy: -98.934 tors. eta vs tors. theta energy: -164.806 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1793.858228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.858228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.631820 (E_RNA) where: Base-Base interactions energy: -1224.658 where: short stacking energy: -503.706 Base-Backbone interact. energy: -3.430 local terms energy: -570.543588 where: bonds (distance) C4'-P energy: -110.491 bonds (distance) P-C4' energy: -113.300 flat angles C4'-P-C4' energy: -121.885 flat angles P-C4'-P energy: -80.763 tors. eta vs tors. theta energy: -144.104 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1677.641269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.641269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.105728 (E_RNA) where: Base-Base interactions energy: -1113.262 where: short stacking energy: -448.419 Base-Backbone interact. energy: 1.931 local terms energy: -568.774239 where: bonds (distance) C4'-P energy: -105.511 bonds (distance) P-C4' energy: -113.701 flat angles C4'-P-C4' energy: -115.571 flat angles P-C4'-P energy: -94.314 tors. eta vs tors. theta energy: -139.676 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1590.495067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.495067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.672230 (E_RNA) where: Base-Base interactions energy: -1090.094 where: short stacking energy: -449.433 Base-Backbone interact. energy: -1.602 local terms energy: -503.975697 where: bonds (distance) C4'-P energy: -85.277 bonds (distance) P-C4' energy: -117.572 flat angles C4'-P-C4' energy: -113.793 flat angles P-C4'-P energy: -61.107 tors. eta vs tors. theta energy: -126.227 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1494.584263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.584263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.639569 (E_RNA) where: Base-Base interactions energy: -1016.138 where: short stacking energy: -414.264 Base-Backbone interact. energy: -1.473 local terms energy: -488.028485 where: bonds (distance) C4'-P energy: -100.180 bonds (distance) P-C4' energy: -98.631 flat angles C4'-P-C4' energy: -103.351 flat angles P-C4'-P energy: -70.635 tors. eta vs tors. theta energy: -115.231 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2230.285175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.285175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.439539 (E_RNA) where: Base-Base interactions energy: -1537.987 where: short stacking energy: -643.594 Base-Backbone interact. energy: -2.394 local terms energy: -692.057728 where: bonds (distance) C4'-P energy: -114.809 bonds (distance) P-C4' energy: -126.579 flat angles C4'-P-C4' energy: -147.064 flat angles P-C4'-P energy: -100.183 tors. eta vs tors. theta energy: -203.423 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2263.449733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.449733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.949755 (E_RNA) where: Base-Base interactions energy: -1563.137 where: short stacking energy: -644.511 Base-Backbone interact. energy: -3.205 local terms energy: -699.608110 where: bonds (distance) C4'-P energy: -125.700 bonds (distance) P-C4' energy: -119.147 flat angles C4'-P-C4' energy: -147.879 flat angles P-C4'-P energy: -101.682 tors. eta vs tors. theta energy: -205.200 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2192.221468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.221468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.341252 (E_RNA) where: Base-Base interactions energy: -1548.558 where: short stacking energy: -612.420 Base-Backbone interact. energy: -1.011 local terms energy: -645.772062 where: bonds (distance) C4'-P energy: -96.170 bonds (distance) P-C4' energy: -118.819 flat angles C4'-P-C4' energy: -138.360 flat angles P-C4'-P energy: -83.353 tors. eta vs tors. theta energy: -209.071 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2070.703811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.703811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.857939 (E_RNA) where: Base-Base interactions energy: -1426.313 where: short stacking energy: -584.311 Base-Backbone interact. energy: -2.155 local terms energy: -644.390547 where: bonds (distance) C4'-P energy: -113.682 bonds (distance) P-C4' energy: -119.078 flat angles C4'-P-C4' energy: -142.636 flat angles P-C4'-P energy: -88.607 tors. eta vs tors. theta energy: -180.388 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1978.821304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.821304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.726023 (E_RNA) where: Base-Base interactions energy: -1354.751 where: short stacking energy: -544.225 Base-Backbone interact. energy: -2.822 local terms energy: -624.153370 where: bonds (distance) C4'-P energy: -115.163 bonds (distance) P-C4' energy: -109.510 flat angles C4'-P-C4' energy: -128.987 flat angles P-C4'-P energy: -89.456 tors. eta vs tors. theta energy: -181.037 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1857.191056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.191056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.451390 (E_RNA) where: Base-Base interactions energy: -1281.311 where: short stacking energy: -536.187 Base-Backbone interact. energy: 0.869 local terms energy: -579.008700 where: bonds (distance) C4'-P energy: -119.876 bonds (distance) P-C4' energy: -105.476 flat angles C4'-P-C4' energy: -126.157 flat angles P-C4'-P energy: -61.472 tors. eta vs tors. theta energy: -166.028 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1741.950875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.950875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.844230 (E_RNA) where: Base-Base interactions energy: -1215.959 where: short stacking energy: -510.738 Base-Backbone interact. energy: -2.961 local terms energy: -525.924182 where: bonds (distance) C4'-P energy: -78.530 bonds (distance) P-C4' energy: -111.699 flat angles C4'-P-C4' energy: -113.008 flat angles P-C4'-P energy: -72.649 tors. eta vs tors. theta energy: -150.037 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1640.957034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.957034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.839997 (E_RNA) where: Base-Base interactions energy: -1147.127 where: short stacking energy: -484.795 Base-Backbone interact. energy: -1.603 local terms energy: -498.109913 where: bonds (distance) C4'-P energy: -85.929 bonds (distance) P-C4' energy: -101.719 flat angles C4'-P-C4' energy: -103.720 flat angles P-C4'-P energy: -68.252 tors. eta vs tors. theta energy: -138.490 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1599.351846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.351846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.252400 (E_RNA) where: Base-Base interactions energy: -1094.247 where: short stacking energy: -469.248 Base-Backbone interact. energy: -2.001 local terms energy: -506.003759 where: bonds (distance) C4'-P energy: -100.313 bonds (distance) P-C4' energy: -95.224 flat angles C4'-P-C4' energy: -108.445 flat angles P-C4'-P energy: -65.120 tors. eta vs tors. theta energy: -136.902 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1463.960325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.960325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.557499 (E_RNA) where: Base-Base interactions energy: -1022.680 where: short stacking energy: -410.809 Base-Backbone interact. energy: 0.463 local terms energy: -446.340742 where: bonds (distance) C4'-P energy: -75.116 bonds (distance) P-C4' energy: -83.815 flat angles C4'-P-C4' energy: -101.557 flat angles P-C4'-P energy: -62.020 tors. eta vs tors. theta energy: -123.833 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2284.878992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.878992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.957099 (E_RNA) where: Base-Base interactions energy: -1570.402 where: short stacking energy: -666.189 Base-Backbone interact. energy: -1.562 local terms energy: -715.993060 where: bonds (distance) C4'-P energy: -119.943 bonds (distance) P-C4' energy: -131.572 flat angles C4'-P-C4' energy: -144.530 flat angles P-C4'-P energy: -102.454 tors. eta vs tors. theta energy: -217.494 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2196.225451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.225451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.914755 (E_RNA) where: Base-Base interactions energy: -1525.702 where: short stacking energy: -635.011 Base-Backbone interact. energy: -2.804 local terms energy: -669.408361 where: bonds (distance) C4'-P energy: -118.961 bonds (distance) P-C4' energy: -117.343 flat angles C4'-P-C4' energy: -127.166 flat angles P-C4'-P energy: -96.874 tors. eta vs tors. theta energy: -209.063 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2176.334531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.334531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.524287 (E_RNA) where: Base-Base interactions energy: -1498.553 where: short stacking energy: -624.998 Base-Backbone interact. energy: -1.265 local terms energy: -678.706360 where: bonds (distance) C4'-P energy: -126.306 bonds (distance) P-C4' energy: -126.861 flat angles C4'-P-C4' energy: -139.717 flat angles P-C4'-P energy: -80.151 tors. eta vs tors. theta energy: -205.671 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2052.902700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.902700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.504763 (E_RNA) where: Base-Base interactions energy: -1437.798 where: short stacking energy: -612.136 Base-Backbone interact. energy: -1.663 local terms energy: -617.044203 where: bonds (distance) C4'-P energy: -100.345 bonds (distance) P-C4' energy: -110.120 flat angles C4'-P-C4' energy: -141.521 flat angles P-C4'-P energy: -76.803 tors. eta vs tors. theta energy: -188.256 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1952.719393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.719393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.657986 (E_RNA) where: Base-Base interactions energy: -1340.872 where: short stacking energy: -580.230 Base-Backbone interact. energy: 0.939 local terms energy: -615.724615 where: bonds (distance) C4'-P energy: -99.557 bonds (distance) P-C4' energy: -110.826 flat angles C4'-P-C4' energy: -137.783 flat angles P-C4'-P energy: -85.396 tors. eta vs tors. theta energy: -182.162 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1912.243017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.243017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.989167 (E_RNA) where: Base-Base interactions energy: -1319.722 where: short stacking energy: -543.091 Base-Backbone interact. energy: 1.776 local terms energy: -600.043146 where: bonds (distance) C4'-P energy: -101.552 bonds (distance) P-C4' energy: -118.900 flat angles C4'-P-C4' energy: -117.051 flat angles P-C4'-P energy: -96.323 tors. eta vs tors. theta energy: -166.216 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1790.169651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.169651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.606924 (E_RNA) where: Base-Base interactions energy: -1239.632 where: short stacking energy: -514.757 Base-Backbone interact. energy: -2.341 local terms energy: -550.634301 where: bonds (distance) C4'-P energy: -109.108 bonds (distance) P-C4' energy: -99.877 flat angles C4'-P-C4' energy: -110.671 flat angles P-C4'-P energy: -71.318 tors. eta vs tors. theta energy: -159.662 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1683.760266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.760266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.641823 (E_RNA) where: Base-Base interactions energy: -1157.054 where: short stacking energy: -479.547 Base-Backbone interact. energy: -2.118 local terms energy: -527.470238 where: bonds (distance) C4'-P energy: -101.788 bonds (distance) P-C4' energy: -83.125 flat angles C4'-P-C4' energy: -109.173 flat angles P-C4'-P energy: -84.944 tors. eta vs tors. theta energy: -148.440 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1580.795847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.795847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.216040 (E_RNA) where: Base-Base interactions energy: -1075.347 where: short stacking energy: -430.932 Base-Backbone interact. energy: -2.164 local terms energy: -506.705515 where: bonds (distance) C4'-P energy: -97.720 bonds (distance) P-C4' energy: -103.363 flat angles C4'-P-C4' energy: -109.613 flat angles P-C4'-P energy: -64.422 tors. eta vs tors. theta energy: -131.587 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1534.305170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.305170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.076959 (E_RNA) where: Base-Base interactions energy: -1080.701 where: short stacking energy: -444.563 Base-Backbone interact. energy: 0.651 local terms energy: -458.026470 where: bonds (distance) C4'-P energy: -74.194 bonds (distance) P-C4' energy: -85.450 flat angles C4'-P-C4' energy: -96.216 flat angles P-C4'-P energy: -76.431 tors. eta vs tors. theta energy: -125.735 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2286.925857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.925857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.506667 (E_RNA) where: Base-Base interactions energy: -1583.851 where: short stacking energy: -659.545 Base-Backbone interact. energy: -1.466 local terms energy: -704.190401 where: bonds (distance) C4'-P energy: -120.136 bonds (distance) P-C4' energy: -124.449 flat angles C4'-P-C4' energy: -150.358 flat angles P-C4'-P energy: -95.097 tors. eta vs tors. theta energy: -214.151 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2220.026930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.026930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.619167 (E_RNA) where: Base-Base interactions energy: -1499.705 where: short stacking energy: -639.742 Base-Backbone interact. energy: -0.380 local terms energy: -722.534360 where: bonds (distance) C4'-P energy: -133.438 bonds (distance) P-C4' energy: -126.355 flat angles C4'-P-C4' energy: -149.280 flat angles P-C4'-P energy: -103.110 tors. eta vs tors. theta energy: -210.352 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2172.945628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.945628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.195392 (E_RNA) where: Base-Base interactions energy: -1485.322 where: short stacking energy: -620.252 Base-Backbone interact. energy: -1.058 local terms energy: -689.814744 where: bonds (distance) C4'-P energy: -109.637 bonds (distance) P-C4' energy: -127.901 flat angles C4'-P-C4' energy: -149.637 flat angles P-C4'-P energy: -95.478 tors. eta vs tors. theta energy: -207.162 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2034.952545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.952545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.878314 (E_RNA) where: Base-Base interactions energy: -1397.427 where: short stacking energy: -583.945 Base-Backbone interact. energy: -2.069 local terms energy: -637.382328 where: bonds (distance) C4'-P energy: -107.603 bonds (distance) P-C4' energy: -111.262 flat angles C4'-P-C4' energy: -136.277 flat angles P-C4'-P energy: -87.806 tors. eta vs tors. theta energy: -194.434 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1928.784922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.784922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.163640 (E_RNA) where: Base-Base interactions energy: -1336.585 where: short stacking energy: -561.147 Base-Backbone interact. energy: -2.786 local terms energy: -592.792915 where: bonds (distance) C4'-P energy: -106.107 bonds (distance) P-C4' energy: -89.652 flat angles C4'-P-C4' energy: -133.972 flat angles P-C4'-P energy: -82.437 tors. eta vs tors. theta energy: -180.625 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1880.028764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.028764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.656346 (E_RNA) where: Base-Base interactions energy: -1289.267 where: short stacking energy: -532.013 Base-Backbone interact. energy: -1.252 local terms energy: -593.137101 where: bonds (distance) C4'-P energy: -93.652 bonds (distance) P-C4' energy: -112.085 flat angles C4'-P-C4' energy: -121.419 flat angles P-C4'-P energy: -90.397 tors. eta vs tors. theta energy: -175.585 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1754.652406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.652406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.661052 (E_RNA) where: Base-Base interactions energy: -1168.366 where: short stacking energy: -488.071 Base-Backbone interact. energy: -0.957 local terms energy: -589.337275 where: bonds (distance) C4'-P energy: -109.566 bonds (distance) P-C4' energy: -115.671 flat angles C4'-P-C4' energy: -130.802 flat angles P-C4'-P energy: -70.611 tors. eta vs tors. theta energy: -162.688 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1680.953169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.953169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.585676 (E_RNA) where: Base-Base interactions energy: -1165.475 where: short stacking energy: -487.045 Base-Backbone interact. energy: -1.348 local terms energy: -515.762502 where: bonds (distance) C4'-P energy: -85.532 bonds (distance) P-C4' energy: -100.195 flat angles C4'-P-C4' energy: -118.057 flat angles P-C4'-P energy: -79.162 tors. eta vs tors. theta energy: -132.817 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1569.937263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.937263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.222297 (E_RNA) where: Base-Base interactions energy: -1052.343 where: short stacking energy: -436.130 Base-Backbone interact. energy: -1.811 local terms energy: -521.068212 where: bonds (distance) C4'-P energy: -103.710 bonds (distance) P-C4' energy: -89.870 flat angles C4'-P-C4' energy: -112.204 flat angles P-C4'-P energy: -85.366 tors. eta vs tors. theta energy: -129.917 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1567.935514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.935514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.716180 (E_RNA) where: Base-Base interactions energy: -1086.828 where: short stacking energy: -453.851 Base-Backbone interact. energy: -0.209 local terms energy: -482.679813 where: bonds (distance) C4'-P energy: -96.995 bonds (distance) P-C4' energy: -90.190 flat angles C4'-P-C4' energy: -102.827 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -139.056 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2269.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.762056 (E_RNA) where: Base-Base interactions energy: -1567.891 where: short stacking energy: -661.142 Base-Backbone interact. energy: -1.896 local terms energy: -700.975078 where: bonds (distance) C4'-P energy: -112.959 bonds (distance) P-C4' energy: -131.308 flat angles C4'-P-C4' energy: -133.580 flat angles P-C4'-P energy: -105.888 tors. eta vs tors. theta energy: -217.240 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2208.805891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.805891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.897625 (E_RNA) where: Base-Base interactions energy: -1520.432 where: short stacking energy: -628.952 Base-Backbone interact. energy: -1.962 local terms energy: -688.504211 where: bonds (distance) C4'-P energy: -125.409 bonds (distance) P-C4' energy: -119.615 flat angles C4'-P-C4' energy: -135.248 flat angles P-C4'-P energy: -101.584 tors. eta vs tors. theta energy: -206.648 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2157.745084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.745084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.485594 (E_RNA) where: Base-Base interactions energy: -1513.059 where: short stacking energy: -639.548 Base-Backbone interact. energy: 1.563 local terms energy: -649.989627 where: bonds (distance) C4'-P energy: -106.917 bonds (distance) P-C4' energy: -108.604 flat angles C4'-P-C4' energy: -139.317 flat angles P-C4'-P energy: -94.587 tors. eta vs tors. theta energy: -200.565 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2082.465384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.465384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.865779 (E_RNA) where: Base-Base interactions energy: -1445.932 where: short stacking energy: -590.052 Base-Backbone interact. energy: -2.728 local terms energy: -636.205465 where: bonds (distance) C4'-P energy: -111.268 bonds (distance) P-C4' energy: -116.873 flat angles C4'-P-C4' energy: -135.160 flat angles P-C4'-P energy: -87.025 tors. eta vs tors. theta energy: -185.880 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1920.064458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.064458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.900818 (E_RNA) where: Base-Base interactions energy: -1307.045 where: short stacking energy: -538.723 Base-Backbone interact. energy: -0.330 local terms energy: -618.524901 where: bonds (distance) C4'-P energy: -100.672 bonds (distance) P-C4' energy: -133.408 flat angles C4'-P-C4' energy: -130.933 flat angles P-C4'-P energy: -82.393 tors. eta vs tors. theta energy: -171.120 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1849.566076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.566076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.426614 (E_RNA) where: Base-Base interactions energy: -1269.804 where: short stacking energy: -522.780 Base-Backbone interact. energy: 1.638 local terms energy: -586.260497 where: bonds (distance) C4'-P energy: -101.418 bonds (distance) P-C4' energy: -114.238 flat angles C4'-P-C4' energy: -126.677 flat angles P-C4'-P energy: -80.708 tors. eta vs tors. theta energy: -163.219 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1711.135448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.135448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.319727 (E_RNA) where: Base-Base interactions energy: -1168.647 where: short stacking energy: -481.440 Base-Backbone interact. energy: -0.809 local terms energy: -543.863395 where: bonds (distance) C4'-P energy: -106.390 bonds (distance) P-C4' energy: -102.598 flat angles C4'-P-C4' energy: -120.557 flat angles P-C4'-P energy: -65.822 tors. eta vs tors. theta energy: -148.496 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1648.683362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.683362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.865890 (E_RNA) where: Base-Base interactions energy: -1121.804 where: short stacking energy: -464.157 Base-Backbone interact. energy: -1.381 local terms energy: -529.681270 where: bonds (distance) C4'-P energy: -79.183 bonds (distance) P-C4' energy: -108.186 flat angles C4'-P-C4' energy: -121.062 flat angles P-C4'-P energy: -78.790 tors. eta vs tors. theta energy: -142.461 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1503.239653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.239653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.124667 (E_RNA) where: Base-Base interactions energy: -1029.928 where: short stacking energy: -402.804 Base-Backbone interact. energy: 0.362 local terms energy: -479.558685 where: bonds (distance) C4'-P energy: -93.293 bonds (distance) P-C4' energy: -123.124 flat angles C4'-P-C4' energy: -93.246 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -107.264 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1530.960507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.960507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.255318 (E_RNA) where: Base-Base interactions energy: -1078.510 where: short stacking energy: -452.689 Base-Backbone interact. energy: -2.430 local terms energy: -456.315190 where: bonds (distance) C4'-P energy: -83.610 bonds (distance) P-C4' energy: -88.793 flat angles C4'-P-C4' energy: -96.908 flat angles P-C4'-P energy: -65.337 tors. eta vs tors. theta energy: -121.667 Dist. restrs. and SS energy: 6.295 (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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2254.245604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.245604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.340976 (E_RNA) where: Base-Base interactions energy: -1566.456 where: short stacking energy: -647.333 Base-Backbone interact. energy: -1.468 local terms energy: -689.417241 where: bonds (distance) C4'-P energy: -125.115 bonds (distance) P-C4' energy: -124.285 flat angles C4'-P-C4' energy: -142.201 flat angles P-C4'-P energy: -94.901 tors. eta vs tors. theta energy: -202.915 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2186.689919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.689919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.484314 (E_RNA) where: Base-Base interactions energy: -1515.998 where: short stacking energy: -623.158 Base-Backbone interact. energy: -1.388 local terms energy: -671.099006 where: bonds (distance) C4'-P energy: -122.241 bonds (distance) P-C4' energy: -117.440 flat angles C4'-P-C4' energy: -137.034 flat angles P-C4'-P energy: -87.807 tors. eta vs tors. theta energy: -206.576 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2147.491138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.491138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.410253 (E_RNA) where: Base-Base interactions energy: -1496.119 where: short stacking energy: -620.532 Base-Backbone interact. energy: 3.404 local terms energy: -661.695057 where: bonds (distance) C4'-P energy: -112.216 bonds (distance) P-C4' energy: -113.707 flat angles C4'-P-C4' energy: -144.574 flat angles P-C4'-P energy: -94.111 tors. eta vs tors. theta energy: -197.087 Dist. restrs. and SS energy: 6.919 (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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2099.037382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.037382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.984452 (E_RNA) where: Base-Base interactions energy: -1436.000 where: short stacking energy: -602.397 Base-Backbone interact. energy: -2.908 local terms energy: -663.076068 where: bonds (distance) C4'-P energy: -114.802 bonds (distance) P-C4' energy: -108.681 flat angles C4'-P-C4' energy: -144.894 flat angles P-C4'-P energy: -103.227 tors. eta vs tors. theta energy: -191.472 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1952.111693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.111693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.826436 (E_RNA) where: Base-Base interactions energy: -1332.490 where: short stacking energy: -562.164 Base-Backbone interact. energy: -1.604 local terms energy: -619.731684 where: bonds (distance) C4'-P energy: -103.031 bonds (distance) P-C4' energy: -114.763 flat angles C4'-P-C4' energy: -127.821 flat angles P-C4'-P energy: -87.114 tors. eta vs tors. theta energy: -187.003 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1874.927546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.927546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.473580 (E_RNA) where: Base-Base interactions energy: -1295.278 where: short stacking energy: -534.209 Base-Backbone interact. energy: -0.093 local terms energy: -582.102633 where: bonds (distance) C4'-P energy: -92.581 bonds (distance) P-C4' energy: -109.392 flat angles C4'-P-C4' energy: -129.882 flat angles P-C4'-P energy: -86.255 tors. eta vs tors. theta energy: -163.993 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1756.333313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.333313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.647886 (E_RNA) where: Base-Base interactions energy: -1209.000 where: short stacking energy: -488.742 Base-Backbone interact. energy: -2.582 local terms energy: -549.065442 where: bonds (distance) C4'-P energy: -92.972 bonds (distance) P-C4' energy: -94.678 flat angles C4'-P-C4' energy: -127.649 flat angles P-C4'-P energy: -82.402 tors. eta vs tors. theta energy: -151.364 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1664.483260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.483260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.275174 (E_RNA) where: Base-Base interactions energy: -1119.818 where: short stacking energy: -482.291 Base-Backbone interact. energy: -4.060 local terms energy: -544.397314 where: bonds (distance) C4'-P energy: -84.875 bonds (distance) P-C4' energy: -121.921 flat angles C4'-P-C4' energy: -103.563 flat angles P-C4'-P energy: -82.383 tors. eta vs tors. theta energy: -151.656 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1575.047988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.047988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.526539 (E_RNA) where: Base-Base interactions energy: -1080.231 where: short stacking energy: -440.206 Base-Backbone interact. energy: -0.920 local terms energy: -500.376179 where: bonds (distance) C4'-P energy: -89.389 bonds (distance) P-C4' energy: -116.180 flat angles C4'-P-C4' energy: -108.129 flat angles P-C4'-P energy: -67.650 tors. eta vs tors. theta energy: -119.029 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1502.419899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.419899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.019163 (E_RNA) where: Base-Base interactions energy: -1037.491 where: short stacking energy: -442.185 Base-Backbone interact. energy: -0.469 local terms energy: -474.059007 where: bonds (distance) C4'-P energy: -89.870 bonds (distance) P-C4' energy: -107.820 flat angles C4'-P-C4' energy: -101.215 flat angles P-C4'-P energy: -56.551 tors. eta vs tors. theta energy: -118.603 Dist. restrs. and SS energy: 9.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2297.164844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.164844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.914871 (E_RNA) where: Base-Base interactions energy: -1596.392 where: short stacking energy: -675.044 Base-Backbone interact. energy: -2.347 local terms energy: -701.176126 where: bonds (distance) C4'-P energy: -120.387 bonds (distance) P-C4' energy: -118.136 flat angles C4'-P-C4' energy: -147.395 flat angles P-C4'-P energy: -104.635 tors. eta vs tors. theta energy: -210.624 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2199.607537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.607537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.819138 (E_RNA) where: Base-Base interactions energy: -1542.800 where: short stacking energy: -643.106 Base-Backbone interact. energy: -0.370 local terms energy: -657.649530 where: bonds (distance) C4'-P energy: -118.683 bonds (distance) P-C4' energy: -113.781 flat angles C4'-P-C4' energy: -138.136 flat angles P-C4'-P energy: -86.221 tors. eta vs tors. theta energy: -200.829 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2153.877666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.877666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.333776 (E_RNA) where: Base-Base interactions energy: -1506.631 where: short stacking energy: -627.865 Base-Backbone interact. energy: 6.698 local terms energy: -656.400398 where: bonds (distance) C4'-P energy: -116.119 bonds (distance) P-C4' energy: -110.289 flat angles C4'-P-C4' energy: -129.913 flat angles P-C4'-P energy: -95.092 tors. eta vs tors. theta energy: -204.988 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2068.691660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.691660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.935159 (E_RNA) where: Base-Base interactions energy: -1437.066 where: short stacking energy: -625.484 Base-Backbone interact. energy: -0.360 local terms energy: -633.508908 where: bonds (distance) C4'-P energy: -110.369 bonds (distance) P-C4' energy: -107.328 flat angles C4'-P-C4' energy: -139.636 flat angles P-C4'-P energy: -91.968 tors. eta vs tors. theta energy: -184.209 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1940.628423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.628423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.994076 (E_RNA) where: Base-Base interactions energy: -1329.263 where: short stacking energy: -554.622 Base-Backbone interact. energy: -2.980 local terms energy: -614.750918 where: bonds (distance) C4'-P energy: -114.278 bonds (distance) P-C4' energy: -110.866 flat angles C4'-P-C4' energy: -140.496 flat angles P-C4'-P energy: -75.679 tors. eta vs tors. theta energy: -173.432 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1843.047190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.047190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.066990 (E_RNA) where: Base-Base interactions energy: -1273.859 where: short stacking energy: -495.395 Base-Backbone interact. energy: -3.049 local terms energy: -568.159575 where: bonds (distance) C4'-P energy: -103.974 bonds (distance) P-C4' energy: -118.095 flat angles C4'-P-C4' energy: -112.216 flat angles P-C4'-P energy: -77.455 tors. eta vs tors. theta energy: -156.419 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1781.066206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.066206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.412237 (E_RNA) where: Base-Base interactions energy: -1225.954 where: short stacking energy: -516.631 Base-Backbone interact. energy: -0.440 local terms energy: -557.018912 where: bonds (distance) C4'-P energy: -104.626 bonds (distance) P-C4' energy: -111.727 flat angles C4'-P-C4' energy: -112.459 flat angles P-C4'-P energy: -65.567 tors. eta vs tors. theta energy: -162.640 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1680.932653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.854415 (E_RNA) where: Base-Base interactions energy: -1131.272 where: short stacking energy: -485.106 Base-Backbone interact. energy: -1.231 local terms energy: -550.351599 where: bonds (distance) C4'-P energy: -91.737 bonds (distance) P-C4' energy: -111.729 flat angles C4'-P-C4' energy: -119.008 flat angles P-C4'-P energy: -81.137 tors. eta vs tors. theta energy: -146.740 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1614.763004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.763004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.988391 (E_RNA) where: Base-Base interactions energy: -1110.750 where: short stacking energy: -446.847 Base-Backbone interact. energy: 0.621 local terms energy: -512.859043 where: bonds (distance) C4'-P energy: -92.441 bonds (distance) P-C4' energy: -92.932 flat angles C4'-P-C4' energy: -110.730 flat angles P-C4'-P energy: -69.804 tors. eta vs tors. theta energy: -146.952 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: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1556.531647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.531647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.074829 (E_RNA) where: Base-Base interactions energy: -1081.763 where: short stacking energy: -430.054 Base-Backbone interact. energy: -0.502 local terms energy: -479.809554 where: bonds (distance) C4'-P energy: -86.110 bonds (distance) P-C4' energy: -106.178 flat angles C4'-P-C4' energy: -106.656 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -121.158 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2320.696930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.696930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.810838 (E_RNA) where: Base-Base interactions energy: -1606.234 where: short stacking energy: -675.047 Base-Backbone interact. energy: -1.899 local terms energy: -715.677801 where: bonds (distance) C4'-P energy: -116.866 bonds (distance) P-C4' energy: -127.274 flat angles C4'-P-C4' energy: -148.372 flat angles P-C4'-P energy: -104.617 tors. eta vs tors. theta energy: -218.547 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2213.458115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.458115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.729869 (E_RNA) where: Base-Base interactions energy: -1541.958 where: short stacking energy: -643.466 Base-Backbone interact. energy: -1.442 local terms energy: -672.329011 where: bonds (distance) C4'-P energy: -107.530 bonds (distance) P-C4' energy: -119.531 flat angles C4'-P-C4' energy: -152.501 flat angles P-C4'-P energy: -92.260 tors. eta vs tors. theta energy: -200.507 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2185.605045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.605045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.786894 (E_RNA) where: Base-Base interactions energy: -1511.018 where: short stacking energy: -629.136 Base-Backbone interact. energy: -0.189 local terms energy: -677.580018 where: bonds (distance) C4'-P energy: -117.372 bonds (distance) P-C4' energy: -120.490 flat angles C4'-P-C4' energy: -139.885 flat angles P-C4'-P energy: -90.493 tors. eta vs tors. theta energy: -209.340 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2089.602311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.095763 (E_RNA) where: Base-Base interactions energy: -1442.153 where: short stacking energy: -591.801 Base-Backbone interact. energy: -3.422 local terms energy: -645.521071 where: bonds (distance) C4'-P energy: -121.418 bonds (distance) P-C4' energy: -121.212 flat angles C4'-P-C4' energy: -137.417 flat angles P-C4'-P energy: -84.887 tors. eta vs tors. theta energy: -180.588 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1902.897968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.897968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.919132 (E_RNA) where: Base-Base interactions energy: -1300.512 where: short stacking energy: -542.609 Base-Backbone interact. energy: 0.027 local terms energy: -605.434045 where: bonds (distance) C4'-P energy: -107.023 bonds (distance) P-C4' energy: -112.660 flat angles C4'-P-C4' energy: -126.312 flat angles P-C4'-P energy: -91.010 tors. eta vs tors. theta energy: -168.429 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1883.761458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.761458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.544609 (E_RNA) where: Base-Base interactions energy: -1285.286 where: short stacking energy: -525.605 Base-Backbone interact. energy: -1.607 local terms energy: -601.651453 where: bonds (distance) C4'-P energy: -104.054 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -124.387 flat angles P-C4'-P energy: -82.910 tors. eta vs tors. theta energy: -180.258 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1794.967895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.967895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.636353 (E_RNA) where: Base-Base interactions energy: -1249.204 where: short stacking energy: -533.526 Base-Backbone interact. energy: -1.306 local terms energy: -548.126854 where: bonds (distance) C4'-P energy: -93.963 bonds (distance) P-C4' energy: -95.473 flat angles C4'-P-C4' energy: -122.800 flat angles P-C4'-P energy: -76.209 tors. eta vs tors. theta energy: -159.681 Dist. restrs. and SS energy: 3.668 (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: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1655.050394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.050394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.141814 (E_RNA) where: Base-Base interactions energy: -1109.598 where: short stacking energy: -461.761 Base-Backbone interact. energy: -4.680 local terms energy: -544.864331 where: bonds (distance) C4'-P energy: -104.624 bonds (distance) P-C4' energy: -109.687 flat angles C4'-P-C4' energy: -130.336 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -146.415 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1604.116893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.116893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.412332 (E_RNA) where: Base-Base interactions energy: -1105.217 where: short stacking energy: -446.225 Base-Backbone interact. energy: -1.449 local terms energy: -506.746197 where: bonds (distance) C4'-P energy: -107.534 bonds (distance) P-C4' energy: -100.461 flat angles C4'-P-C4' energy: -106.374 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -134.660 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1498.111945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.111945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.946001 (E_RNA) where: Base-Base interactions energy: -1026.484 where: short stacking energy: -423.681 Base-Backbone interact. energy: -2.139 local terms energy: -478.322535 where: bonds (distance) C4'-P energy: -85.188 bonds (distance) P-C4' energy: -105.095 flat angles C4'-P-C4' energy: -109.388 flat angles P-C4'-P energy: -55.016 tors. eta vs tors. theta energy: -123.635 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2285.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.102279 (E_RNA) where: Base-Base interactions energy: -1561.983 where: short stacking energy: -654.062 Base-Backbone interact. energy: 2.627 local terms energy: -729.746066 where: bonds (distance) C4'-P energy: -120.866 bonds (distance) P-C4' energy: -133.171 flat angles C4'-P-C4' energy: -147.277 flat angles P-C4'-P energy: -111.060 tors. eta vs tors. theta energy: -217.373 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2215.370735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.370735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.716614 (E_RNA) where: Base-Base interactions energy: -1528.380 where: short stacking energy: -635.089 Base-Backbone interact. energy: -0.371 local terms energy: -688.965659 where: bonds (distance) C4'-P energy: -119.600 bonds (distance) P-C4' energy: -125.588 flat angles C4'-P-C4' energy: -141.480 flat angles P-C4'-P energy: -103.341 tors. eta vs tors. theta energy: -198.956 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2169.381055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.381055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.015681 (E_RNA) where: Base-Base interactions energy: -1498.140 where: short stacking energy: -612.498 Base-Backbone interact. energy: -1.108 local terms energy: -673.767965 where: bonds (distance) C4'-P energy: -105.114 bonds (distance) P-C4' energy: -122.292 flat angles C4'-P-C4' energy: -150.074 flat angles P-C4'-P energy: -96.569 tors. eta vs tors. theta energy: -199.718 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2082.242575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.242575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.928987 (E_RNA) where: Base-Base interactions energy: -1416.825 where: short stacking energy: -617.107 Base-Backbone interact. energy: -1.499 local terms energy: -667.605146 where: bonds (distance) C4'-P energy: -117.886 bonds (distance) P-C4' energy: -112.355 flat angles C4'-P-C4' energy: -138.202 flat angles P-C4'-P energy: -98.057 tors. eta vs tors. theta energy: -201.105 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1905.917167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.917167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.314027 (E_RNA) where: Base-Base interactions energy: -1306.747 where: short stacking energy: -578.717 Base-Backbone interact. energy: -0.451 local terms energy: -603.116130 where: bonds (distance) C4'-P energy: -108.731 bonds (distance) P-C4' energy: -108.120 flat angles C4'-P-C4' energy: -129.486 flat angles P-C4'-P energy: -82.044 tors. eta vs tors. theta energy: -174.735 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1894.890727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.890727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.486412 (E_RNA) where: Base-Base interactions energy: -1288.394 where: short stacking energy: -533.320 Base-Backbone interact. energy: -4.583 local terms energy: -607.509407 where: bonds (distance) C4'-P energy: -108.401 bonds (distance) P-C4' energy: -103.119 flat angles C4'-P-C4' energy: -130.365 flat angles P-C4'-P energy: -88.032 tors. eta vs tors. theta energy: -177.592 Dist. restrs. and SS energy: 5.596 (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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1797.876163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.876163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.882958 (E_RNA) where: Base-Base interactions energy: -1205.060 where: short stacking energy: -510.523 Base-Backbone interact. energy: -3.146 local terms energy: -592.676717 where: bonds (distance) C4'-P energy: -105.647 bonds (distance) P-C4' energy: -109.132 flat angles C4'-P-C4' energy: -130.439 flat angles P-C4'-P energy: -80.712 tors. eta vs tors. theta energy: -166.747 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1668.548766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.548766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.072234 (E_RNA) where: Base-Base interactions energy: -1126.949 where: short stacking energy: -480.444 Base-Backbone interact. energy: 3.173 local terms energy: -548.297032 where: bonds (distance) C4'-P energy: -106.467 bonds (distance) P-C4' energy: -82.931 flat angles C4'-P-C4' energy: -127.638 flat angles P-C4'-P energy: -84.875 tors. eta vs tors. theta energy: -146.386 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1596.682864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.682864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.007522 (E_RNA) where: Base-Base interactions energy: -1117.648 where: short stacking energy: -457.311 Base-Backbone interact. energy: -1.823 local terms energy: -484.536106 where: bonds (distance) C4'-P energy: -85.365 bonds (distance) P-C4' energy: -88.977 flat angles C4'-P-C4' energy: -116.711 flat angles P-C4'-P energy: -64.903 tors. eta vs tors. theta energy: -128.580 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1458.108054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.617215 (E_RNA) where: Base-Base interactions energy: -996.430 where: short stacking energy: -388.018 Base-Backbone interact. energy: 2.024 local terms energy: -470.211001 where: bonds (distance) C4'-P energy: -80.786 bonds (distance) P-C4' energy: -99.653 flat angles C4'-P-C4' energy: -101.608 flat angles P-C4'-P energy: -79.806 tors. eta vs tors. theta energy: -108.358 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2280.760162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.760162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.922161 (E_RNA) where: Base-Base interactions energy: -1583.792 where: short stacking energy: -664.759 Base-Backbone interact. energy: -0.669 local terms energy: -698.461020 where: bonds (distance) C4'-P energy: -112.935 bonds (distance) P-C4' energy: -118.340 flat angles C4'-P-C4' energy: -143.725 flat angles P-C4'-P energy: -103.407 tors. eta vs tors. theta energy: -220.055 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2216.290728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.290728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.248361 (E_RNA) where: Base-Base interactions energy: -1526.740 where: short stacking energy: -634.946 Base-Backbone interact. energy: -1.626 local terms energy: -690.882874 where: bonds (distance) C4'-P energy: -130.675 bonds (distance) P-C4' energy: -133.142 flat angles C4'-P-C4' energy: -141.912 flat angles P-C4'-P energy: -82.978 tors. eta vs tors. theta energy: -202.175 Dist. restrs. and SS energy: 2.958 (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: 301 Temperature: 1.000000 Total energy: -2148.427737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.427737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.069092 (E_RNA) where: Base-Base interactions energy: -1474.738 where: short stacking energy: -624.733 Base-Backbone interact. energy: -1.176 local terms energy: -681.155640 where: bonds (distance) C4'-P energy: -120.657 bonds (distance) P-C4' energy: -127.515 flat angles C4'-P-C4' energy: -134.617 flat angles P-C4'-P energy: -93.303 tors. eta vs tors. theta energy: -205.064 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2073.776185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.776185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.180386 (E_RNA) where: Base-Base interactions energy: -1450.821 where: short stacking energy: -600.459 Base-Backbone interact. energy: -2.082 local terms energy: -623.277322 where: bonds (distance) C4'-P energy: -106.767 bonds (distance) P-C4' energy: -110.818 flat angles C4'-P-C4' energy: -132.504 flat angles P-C4'-P energy: -80.483 tors. eta vs tors. theta energy: -192.706 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1968.096338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.096338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.320816 (E_RNA) where: Base-Base interactions energy: -1345.783 where: short stacking energy: -559.061 Base-Backbone interact. energy: -1.226 local terms energy: -624.312330 where: bonds (distance) C4'-P energy: -121.296 bonds (distance) P-C4' energy: -102.332 flat angles C4'-P-C4' energy: -129.580 flat angles P-C4'-P energy: -82.065 tors. eta vs tors. theta energy: -189.039 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1898.198183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.198183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.012154 (E_RNA) where: Base-Base interactions energy: -1314.386 where: short stacking energy: -542.121 Base-Backbone interact. energy: -3.115 local terms energy: -588.511249 where: bonds (distance) C4'-P energy: -118.104 bonds (distance) P-C4' energy: -95.941 flat angles C4'-P-C4' energy: -121.711 flat angles P-C4'-P energy: -83.137 tors. eta vs tors. theta energy: -169.618 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1821.135651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.135651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.762779 (E_RNA) where: Base-Base interactions energy: -1258.164 where: short stacking energy: -535.480 Base-Backbone interact. energy: -1.047 local terms energy: -563.551976 where: bonds (distance) C4'-P energy: -92.527 bonds (distance) P-C4' energy: -102.539 flat angles C4'-P-C4' energy: -124.355 flat angles P-C4'-P energy: -71.194 tors. eta vs tors. theta energy: -172.937 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1712.966753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.966753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.722242 (E_RNA) where: Base-Base interactions energy: -1162.802 where: short stacking energy: -484.820 Base-Backbone interact. energy: -2.080 local terms energy: -550.839602 where: bonds (distance) C4'-P energy: -104.520 bonds (distance) P-C4' energy: -103.955 flat angles C4'-P-C4' energy: -116.849 flat angles P-C4'-P energy: -78.303 tors. eta vs tors. theta energy: -147.213 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1661.663516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.663516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.993671 (E_RNA) where: Base-Base interactions energy: -1150.668 where: short stacking energy: -487.641 Base-Backbone interact. energy: -2.378 local terms energy: -514.948113 where: bonds (distance) C4'-P energy: -88.579 bonds (distance) P-C4' energy: -99.907 flat angles C4'-P-C4' energy: -113.279 flat angles P-C4'-P energy: -66.123 tors. eta vs tors. theta energy: -147.060 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1483.183140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.183140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.690614 (E_RNA) where: Base-Base interactions energy: -1025.597 where: short stacking energy: -430.510 Base-Backbone interact. energy: 2.903 local terms energy: -467.996935 where: bonds (distance) C4'-P energy: -86.664 bonds (distance) P-C4' energy: -91.239 flat angles C4'-P-C4' energy: -104.659 flat angles P-C4'-P energy: -75.174 tors. eta vs tors. theta energy: -110.260 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2286.518944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.518944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.481672 (E_RNA) where: Base-Base interactions energy: -1581.569 where: short stacking energy: -640.349 Base-Backbone interact. energy: -2.182 local terms energy: -706.730351 where: bonds (distance) C4'-P energy: -132.222 bonds (distance) P-C4' energy: -126.701 flat angles C4'-P-C4' energy: -136.059 flat angles P-C4'-P energy: -100.669 tors. eta vs tors. theta energy: -211.080 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2207.597372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.597372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.636735 (E_RNA) where: Base-Base interactions energy: -1516.811 where: short stacking energy: -642.703 Base-Backbone interact. energy: -2.823 local terms energy: -691.001859 where: bonds (distance) C4'-P energy: -120.222 bonds (distance) P-C4' energy: -119.797 flat angles C4'-P-C4' energy: -147.984 flat angles P-C4'-P energy: -98.581 tors. eta vs tors. theta energy: -204.418 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2116.112090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.112090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.255306 (E_RNA) where: Base-Base interactions energy: -1461.425 where: short stacking energy: -615.435 Base-Backbone interact. energy: -1.668 local terms energy: -660.163002 where: bonds (distance) C4'-P energy: -120.729 bonds (distance) P-C4' energy: -116.621 flat angles C4'-P-C4' energy: -137.039 flat angles P-C4'-P energy: -94.126 tors. eta vs tors. theta energy: -191.648 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2095.923425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.923425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.761633 (E_RNA) where: Base-Base interactions energy: -1456.616 where: short stacking energy: -606.686 Base-Backbone interact. energy: -0.813 local terms energy: -641.333244 where: bonds (distance) C4'-P energy: -100.243 bonds (distance) P-C4' energy: -115.362 flat angles C4'-P-C4' energy: -134.251 flat angles P-C4'-P energy: -100.063 tors. eta vs tors. theta energy: -191.414 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1929.087798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.087798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.760557 (E_RNA) where: Base-Base interactions energy: -1325.417 where: short stacking energy: -568.086 Base-Backbone interact. energy: 1.428 local terms energy: -607.771799 where: bonds (distance) C4'-P energy: -108.225 bonds (distance) P-C4' energy: -112.545 flat angles C4'-P-C4' energy: -119.127 flat angles P-C4'-P energy: -92.235 tors. eta vs tors. theta energy: -175.640 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1851.330308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.330308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.940849 (E_RNA) where: Base-Base interactions energy: -1296.485 where: short stacking energy: -539.449 Base-Backbone interact. energy: -0.390 local terms energy: -559.065849 where: bonds (distance) C4'-P energy: -106.552 bonds (distance) P-C4' energy: -92.589 flat angles C4'-P-C4' energy: -107.959 flat angles P-C4'-P energy: -75.186 tors. eta vs tors. theta energy: -176.780 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1830.631762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.631762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.158594 (E_RNA) where: Base-Base interactions energy: -1245.316 where: short stacking energy: -527.153 Base-Backbone interact. energy: -3.314 local terms energy: -585.528451 where: bonds (distance) C4'-P energy: -113.430 bonds (distance) P-C4' energy: -93.184 flat angles C4'-P-C4' energy: -136.435 flat angles P-C4'-P energy: -83.689 tors. eta vs tors. theta energy: -158.790 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1640.535998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.535998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.249643 (E_RNA) where: Base-Base interactions energy: -1132.631 where: short stacking energy: -475.266 Base-Backbone interact. energy: -1.348 local terms energy: -510.271013 where: bonds (distance) C4'-P energy: -107.331 bonds (distance) P-C4' energy: -97.994 flat angles C4'-P-C4' energy: -101.411 flat angles P-C4'-P energy: -68.822 tors. eta vs tors. theta energy: -134.712 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1621.702202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.702202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.683929 (E_RNA) where: Base-Base interactions energy: -1124.292 where: short stacking energy: -463.663 Base-Backbone interact. energy: 0.651 local terms energy: -503.042617 where: bonds (distance) C4'-P energy: -78.530 bonds (distance) P-C4' energy: -95.169 flat angles C4'-P-C4' energy: -110.489 flat angles P-C4'-P energy: -78.153 tors. eta vs tors. theta energy: -140.701 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1523.935042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.935042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.712416 (E_RNA) where: Base-Base interactions energy: -1042.857 where: short stacking energy: -455.078 Base-Backbone interact. energy: 1.270 local terms energy: -488.125335 where: bonds (distance) C4'-P energy: -98.827 bonds (distance) P-C4' energy: -98.046 flat angles C4'-P-C4' energy: -105.598 flat angles P-C4'-P energy: -60.996 tors. eta vs tors. theta energy: -124.658 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2294.951190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.951190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.698615 (E_RNA) where: Base-Base interactions energy: -1579.504 where: short stacking energy: -664.381 Base-Backbone interact. energy: -1.713 local terms energy: -715.482181 where: bonds (distance) C4'-P energy: -127.835 bonds (distance) P-C4' energy: -127.974 flat angles C4'-P-C4' energy: -152.551 flat angles P-C4'-P energy: -92.866 tors. eta vs tors. theta energy: -214.255 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2199.574135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.574135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.178172 (E_RNA) where: Base-Base interactions energy: -1543.834 where: short stacking energy: -622.249 Base-Backbone interact. energy: 0.410 local terms energy: -657.754475 where: bonds (distance) C4'-P energy: -118.278 bonds (distance) P-C4' energy: -116.403 flat angles C4'-P-C4' energy: -136.934 flat angles P-C4'-P energy: -84.310 tors. eta vs tors. theta energy: -201.830 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2166.534065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.534065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.651048 (E_RNA) where: Base-Base interactions energy: -1492.351 where: short stacking energy: -625.644 Base-Backbone interact. energy: 1.032 local terms energy: -682.332208 where: bonds (distance) C4'-P energy: -119.185 bonds (distance) P-C4' energy: -120.832 flat angles C4'-P-C4' energy: -142.525 flat angles P-C4'-P energy: -102.466 tors. eta vs tors. theta energy: -197.324 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2092.174787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.174787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.988438 (E_RNA) where: Base-Base interactions energy: -1447.643 where: short stacking energy: -611.978 Base-Backbone interact. energy: -1.002 local terms energy: -645.342627 where: bonds (distance) C4'-P energy: -100.182 bonds (distance) P-C4' energy: -130.249 flat angles C4'-P-C4' energy: -138.552 flat angles P-C4'-P energy: -81.843 tors. eta vs tors. theta energy: -194.516 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1938.392139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.392139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.999447 (E_RNA) where: Base-Base interactions energy: -1348.050 where: short stacking energy: -566.392 Base-Backbone interact. energy: 4.083 local terms energy: -598.032240 where: bonds (distance) C4'-P energy: -103.334 bonds (distance) P-C4' energy: -105.924 flat angles C4'-P-C4' energy: -118.621 flat angles P-C4'-P energy: -89.433 tors. eta vs tors. theta energy: -180.721 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1920.164955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.164955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.265309 (E_RNA) where: Base-Base interactions energy: -1325.067 where: short stacking energy: -550.377 Base-Backbone interact. energy: -1.977 local terms energy: -596.220613 where: bonds (distance) C4'-P energy: -98.990 bonds (distance) P-C4' energy: -125.506 flat angles C4'-P-C4' energy: -124.869 flat angles P-C4'-P energy: -72.601 tors. eta vs tors. theta energy: -174.255 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1775.087119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.087119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.411750 (E_RNA) where: Base-Base interactions energy: -1202.193 where: short stacking energy: -523.378 Base-Backbone interact. energy: -0.851 local terms energy: -576.367654 where: bonds (distance) C4'-P energy: -110.114 bonds (distance) P-C4' energy: -120.338 flat angles C4'-P-C4' energy: -123.420 flat angles P-C4'-P energy: -62.918 tors. eta vs tors. theta energy: -159.577 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1646.860867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.860867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.052269 (E_RNA) where: Base-Base interactions energy: -1113.267 where: short stacking energy: -468.292 Base-Backbone interact. energy: -0.138 local terms energy: -537.647080 where: bonds (distance) C4'-P energy: -97.794 bonds (distance) P-C4' energy: -107.669 flat angles C4'-P-C4' energy: -111.139 flat angles P-C4'-P energy: -74.870 tors. eta vs tors. theta energy: -146.175 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1580.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.548199 (E_RNA) where: Base-Base interactions energy: -1076.511 where: short stacking energy: -455.582 Base-Backbone interact. energy: -2.277 local terms energy: -504.760993 where: bonds (distance) C4'-P energy: -88.680 bonds (distance) P-C4' energy: -96.415 flat angles C4'-P-C4' energy: -111.718 flat angles P-C4'-P energy: -74.568 tors. eta vs tors. theta energy: -133.381 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1580.789906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.789906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.247645 (E_RNA) where: Base-Base interactions energy: -1089.364 where: short stacking energy: -460.367 Base-Backbone interact. energy: 0.111 local terms energy: -498.994362 where: bonds (distance) C4'-P energy: -89.540 bonds (distance) P-C4' energy: -101.804 flat angles C4'-P-C4' energy: -104.655 flat angles P-C4'-P energy: -71.539 tors. eta vs tors. theta energy: -131.456 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: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2260.763414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.763414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.730835 (E_RNA) where: Base-Base interactions energy: -1563.549 where: short stacking energy: -662.763 Base-Backbone interact. energy: -1.140 local terms energy: -699.041885 where: bonds (distance) C4'-P energy: -112.928 bonds (distance) P-C4' energy: -122.744 flat angles C4'-P-C4' energy: -151.813 flat angles P-C4'-P energy: -96.848 tors. eta vs tors. theta energy: -214.709 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2201.848506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.848506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.204696 (E_RNA) where: Base-Base interactions energy: -1510.052 where: short stacking energy: -626.093 Base-Backbone interact. energy: -2.412 local terms energy: -691.741516 where: bonds (distance) C4'-P energy: -123.405 bonds (distance) P-C4' energy: -122.140 flat angles C4'-P-C4' energy: -143.896 flat angles P-C4'-P energy: -100.805 tors. eta vs tors. theta energy: -201.495 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2139.195681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.195681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.871131 (E_RNA) where: Base-Base interactions energy: -1490.961 where: short stacking energy: -622.879 Base-Backbone interact. energy: -2.948 local terms energy: -652.962163 where: bonds (distance) C4'-P energy: -122.958 bonds (distance) P-C4' energy: -94.591 flat angles C4'-P-C4' energy: -139.985 flat angles P-C4'-P energy: -96.304 tors. eta vs tors. theta energy: -199.125 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2076.611125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.611125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.234262 (E_RNA) where: Base-Base interactions energy: -1436.811 where: short stacking energy: -591.867 Base-Backbone interact. energy: -0.357 local terms energy: -642.065682 where: bonds (distance) C4'-P energy: -111.759 bonds (distance) P-C4' energy: -110.221 flat angles C4'-P-C4' energy: -126.790 flat angles P-C4'-P energy: -92.072 tors. eta vs tors. theta energy: -201.224 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1869.257445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.257445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.727072 (E_RNA) where: Base-Base interactions energy: -1281.199 where: short stacking energy: -524.671 Base-Backbone interact. energy: -3.801 local terms energy: -589.726656 where: bonds (distance) C4'-P energy: -111.065 bonds (distance) P-C4' energy: -115.844 flat angles C4'-P-C4' energy: -116.600 flat angles P-C4'-P energy: -83.637 tors. eta vs tors. theta energy: -162.581 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1921.456507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.456507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.449937 (E_RNA) where: Base-Base interactions energy: -1316.833 where: short stacking energy: -570.945 Base-Backbone interact. energy: -1.671 local terms energy: -605.946325 where: bonds (distance) C4'-P energy: -124.044 bonds (distance) P-C4' energy: -111.040 flat angles C4'-P-C4' energy: -121.164 flat angles P-C4'-P energy: -68.845 tors. eta vs tors. theta energy: -180.853 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1785.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.377064 (E_RNA) where: Base-Base interactions energy: -1245.255 where: short stacking energy: -521.939 Base-Backbone interact. energy: 0.771 local terms energy: -548.892983 where: bonds (distance) C4'-P energy: -82.829 bonds (distance) P-C4' energy: -115.899 flat angles C4'-P-C4' energy: -115.323 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -168.472 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1669.578434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.578434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.515957 (E_RNA) where: Base-Base interactions energy: -1184.091 where: short stacking energy: -501.018 Base-Backbone interact. energy: -1.867 local terms energy: -486.557877 where: bonds (distance) C4'-P energy: -79.214 bonds (distance) P-C4' energy: -91.783 flat angles C4'-P-C4' energy: -108.140 flat angles P-C4'-P energy: -62.328 tors. eta vs tors. theta energy: -145.093 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1608.319455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.319455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.982822 (E_RNA) where: Base-Base interactions energy: -1101.786 where: short stacking energy: -466.667 Base-Backbone interact. energy: -4.001 local terms energy: -506.195921 where: bonds (distance) C4'-P energy: -85.770 bonds (distance) P-C4' energy: -97.946 flat angles C4'-P-C4' energy: -116.678 flat angles P-C4'-P energy: -69.561 tors. eta vs tors. theta energy: -136.241 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1525.564603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.564603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.154749 (E_RNA) where: Base-Base interactions energy: -1048.864 where: short stacking energy: -432.179 Base-Backbone interact. energy: -2.719 local terms energy: -478.572531 where: bonds (distance) C4'-P energy: -85.992 bonds (distance) P-C4' energy: -85.767 flat angles C4'-P-C4' energy: -115.090 flat angles P-C4'-P energy: -66.419 tors. eta vs tors. theta energy: -125.303 Dist. restrs. and SS energy: 4.590 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2291.911904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.911904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.832572 (E_RNA) where: Base-Base interactions energy: -1575.690 where: short stacking energy: -664.847 Base-Backbone interact. energy: -1.004 local terms energy: -717.138727 where: bonds (distance) C4'-P energy: -137.461 bonds (distance) P-C4' energy: -113.418 flat angles C4'-P-C4' energy: -140.296 flat angles P-C4'-P energy: -105.976 tors. eta vs tors. theta energy: -219.988 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2181.314729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.314729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.018638 (E_RNA) where: Base-Base interactions energy: -1510.037 where: short stacking energy: -636.818 Base-Backbone interact. energy: -1.520 local terms energy: -672.461167 where: bonds (distance) C4'-P energy: -108.407 bonds (distance) P-C4' energy: -126.095 flat angles C4'-P-C4' energy: -135.205 flat angles P-C4'-P energy: -105.837 tors. eta vs tors. theta energy: -196.917 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2140.686501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.686501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.714666 (E_RNA) where: Base-Base interactions energy: -1481.329 where: short stacking energy: -620.045 Base-Backbone interact. energy: -1.006 local terms energy: -662.378917 where: bonds (distance) C4'-P energy: -114.361 bonds (distance) P-C4' energy: -117.407 flat angles C4'-P-C4' energy: -137.034 flat angles P-C4'-P energy: -93.371 tors. eta vs tors. theta energy: -200.206 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2081.981637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.981637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.935857 (E_RNA) where: Base-Base interactions energy: -1436.492 where: short stacking energy: -595.936 Base-Backbone interact. energy: 0.794 local terms energy: -648.237680 where: bonds (distance) C4'-P energy: -116.776 bonds (distance) P-C4' energy: -104.655 flat angles C4'-P-C4' energy: -139.000 flat angles P-C4'-P energy: -93.056 tors. eta vs tors. theta energy: -194.750 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1888.128744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.128744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.764998 (E_RNA) where: Base-Base interactions energy: -1295.237 where: short stacking energy: -539.516 Base-Backbone interact. energy: 0.427 local terms energy: -595.955613 where: bonds (distance) C4'-P energy: -114.239 bonds (distance) P-C4' energy: -109.534 flat angles C4'-P-C4' energy: -112.938 flat angles P-C4'-P energy: -90.751 tors. eta vs tors. theta energy: -168.493 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1896.697324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.697324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.625503 (E_RNA) where: Base-Base interactions energy: -1326.691 where: short stacking energy: -569.965 Base-Backbone interact. energy: -1.674 local terms energy: -571.260942 where: bonds (distance) C4'-P energy: -93.174 bonds (distance) P-C4' energy: -115.131 flat angles C4'-P-C4' energy: -118.342 flat angles P-C4'-P energy: -59.104 tors. eta vs tors. theta energy: -185.510 Dist. restrs. and SS energy: 2.928 (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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1812.933961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.933961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.790900 (E_RNA) where: Base-Base interactions energy: -1261.201 where: short stacking energy: -525.495 Base-Backbone interact. energy: 1.574 local terms energy: -566.164118 where: bonds (distance) C4'-P energy: -94.865 bonds (distance) P-C4' energy: -114.832 flat angles C4'-P-C4' energy: -118.019 flat angles P-C4'-P energy: -69.686 tors. eta vs tors. theta energy: -168.762 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1660.560759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.560759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.238350 (E_RNA) where: Base-Base interactions energy: -1170.184 where: short stacking energy: -506.703 Base-Backbone interact. energy: 0.125 local terms energy: -495.178920 where: bonds (distance) C4'-P energy: -95.036 bonds (distance) P-C4' energy: -77.718 flat angles C4'-P-C4' energy: -111.196 flat angles P-C4'-P energy: -75.308 tors. eta vs tors. theta energy: -135.920 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1581.814630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.814630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.968181 (E_RNA) where: Base-Base interactions energy: -1069.320 where: short stacking energy: -429.956 Base-Backbone interact. energy: -2.285 local terms energy: -520.362629 where: bonds (distance) C4'-P energy: -101.988 bonds (distance) P-C4' energy: -96.831 flat angles C4'-P-C4' energy: -114.213 flat angles P-C4'-P energy: -83.823 tors. eta vs tors. theta energy: -123.508 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1572.581055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.581055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.783230 (E_RNA) where: Base-Base interactions energy: -1068.409 where: short stacking energy: -436.653 Base-Backbone interact. energy: -2.058 local terms energy: -506.315996 where: bonds (distance) C4'-P energy: -92.471 bonds (distance) P-C4' energy: -82.411 flat angles C4'-P-C4' energy: -113.958 flat angles P-C4'-P energy: -77.323 tors. eta vs tors. theta energy: -140.154 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2287.875552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.875552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.583694 (E_RNA) where: Base-Base interactions energy: -1578.504 where: short stacking energy: -648.572 Base-Backbone interact. energy: -3.229 local terms energy: -708.850383 where: bonds (distance) C4'-P energy: -128.997 bonds (distance) P-C4' energy: -128.152 flat angles C4'-P-C4' energy: -146.516 flat angles P-C4'-P energy: -96.808 tors. eta vs tors. theta energy: -208.377 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2194.799084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.799084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.335534 (E_RNA) where: Base-Base interactions energy: -1507.530 where: short stacking energy: -622.383 Base-Backbone interact. energy: -1.063 local terms energy: -687.742759 where: bonds (distance) C4'-P energy: -114.562 bonds (distance) P-C4' energy: -130.044 flat angles C4'-P-C4' energy: -145.071 flat angles P-C4'-P energy: -89.562 tors. eta vs tors. theta energy: -208.503 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2182.949133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.949133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.275460 (E_RNA) where: Base-Base interactions energy: -1521.417 where: short stacking energy: -628.667 Base-Backbone interact. energy: -1.604 local terms energy: -662.254054 where: bonds (distance) C4'-P energy: -114.316 bonds (distance) P-C4' energy: -117.286 flat angles C4'-P-C4' energy: -145.622 flat angles P-C4'-P energy: -81.885 tors. eta vs tors. theta energy: -203.144 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2080.746543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.746543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.653398 (E_RNA) where: Base-Base interactions energy: -1441.275 where: short stacking energy: -596.981 Base-Backbone interact. energy: -0.595 local terms energy: -642.783635 where: bonds (distance) C4'-P energy: -111.132 bonds (distance) P-C4' energy: -113.242 flat angles C4'-P-C4' energy: -125.145 flat angles P-C4'-P energy: -93.592 tors. eta vs tors. theta energy: -199.672 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1977.303083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.303083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.892680 (E_RNA) where: Base-Base interactions energy: -1360.871 where: short stacking energy: -560.928 Base-Backbone interact. energy: -2.765 local terms energy: -616.256506 where: bonds (distance) C4'-P energy: -107.842 bonds (distance) P-C4' energy: -104.985 flat angles C4'-P-C4' energy: -125.282 flat angles P-C4'-P energy: -92.868 tors. eta vs tors. theta energy: -185.280 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1891.670247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.670247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.051390 (E_RNA) where: Base-Base interactions energy: -1286.975 where: short stacking energy: -545.909 Base-Backbone interact. energy: -1.598 local terms energy: -605.478368 where: bonds (distance) C4'-P energy: -108.323 bonds (distance) P-C4' energy: -123.243 flat angles C4'-P-C4' energy: -120.396 flat angles P-C4'-P energy: -79.878 tors. eta vs tors. theta energy: -173.639 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1774.845168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.845168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.687751 (E_RNA) where: Base-Base interactions energy: -1228.643 where: short stacking energy: -496.326 Base-Backbone interact. energy: 1.800 local terms energy: -553.844525 where: bonds (distance) C4'-P energy: -102.656 bonds (distance) P-C4' energy: -98.048 flat angles C4'-P-C4' energy: -126.499 flat angles P-C4'-P energy: -77.210 tors. eta vs tors. theta energy: -149.431 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1644.856596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.856596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.427032 (E_RNA) where: Base-Base interactions energy: -1142.014 where: short stacking energy: -467.401 Base-Backbone interact. energy: -3.795 local terms energy: -502.618014 where: bonds (distance) C4'-P energy: -89.036 bonds (distance) P-C4' energy: -98.586 flat angles C4'-P-C4' energy: -103.555 flat angles P-C4'-P energy: -69.833 tors. eta vs tors. theta energy: -141.608 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1628.693354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.693354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.493377 (E_RNA) where: Base-Base interactions energy: -1129.437 where: short stacking energy: -462.365 Base-Backbone interact. energy: -1.477 local terms energy: -504.580103 where: bonds (distance) C4'-P energy: -110.560 bonds (distance) P-C4' energy: -93.661 flat angles C4'-P-C4' energy: -93.928 flat angles P-C4'-P energy: -58.735 tors. eta vs tors. theta energy: -147.696 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1523.602827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.602827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.218061 (E_RNA) where: Base-Base interactions energy: -1052.526 where: short stacking energy: -423.472 Base-Backbone interact. energy: 3.354 local terms energy: -484.046229 where: bonds (distance) C4'-P energy: -113.633 bonds (distance) P-C4' energy: -87.322 flat angles C4'-P-C4' energy: -104.767 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -127.329 Dist. restrs. and SS energy: 9.615 (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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2286.317428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.317428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.082473 (E_RNA) where: Base-Base interactions energy: -1583.825 where: short stacking energy: -661.472 Base-Backbone interact. energy: -1.220 local terms energy: -703.037964 where: bonds (distance) C4'-P energy: -131.677 bonds (distance) P-C4' energy: -116.223 flat angles C4'-P-C4' energy: -150.201 flat angles P-C4'-P energy: -91.871 tors. eta vs tors. theta energy: -213.066 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2204.221351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.221351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.991574 (E_RNA) where: Base-Base interactions energy: -1536.837 where: short stacking energy: -644.391 Base-Backbone interact. energy: -1.300 local terms energy: -668.854176 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -110.919 flat angles C4'-P-C4' energy: -140.838 flat angles P-C4'-P energy: -96.772 tors. eta vs tors. theta energy: -207.490 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2162.406340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.406340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.341395 (E_RNA) where: Base-Base interactions energy: -1504.604 where: short stacking energy: -622.697 Base-Backbone interact. energy: -1.877 local terms energy: -659.860588 where: bonds (distance) C4'-P energy: -118.632 bonds (distance) P-C4' energy: -107.754 flat angles C4'-P-C4' energy: -140.451 flat angles P-C4'-P energy: -90.468 tors. eta vs tors. theta energy: -202.556 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2087.463783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.463783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.283992 (E_RNA) where: Base-Base interactions energy: -1427.542 where: short stacking energy: -598.560 Base-Backbone interact. energy: -0.174 local terms energy: -662.567268 where: bonds (distance) C4'-P energy: -118.911 bonds (distance) P-C4' energy: -119.382 flat angles C4'-P-C4' energy: -139.257 flat angles P-C4'-P energy: -95.734 tors. eta vs tors. theta energy: -189.283 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1975.494428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.494428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.383768 (E_RNA) where: Base-Base interactions energy: -1378.849 where: short stacking energy: -551.555 Base-Backbone interact. energy: -0.826 local terms energy: -599.708596 where: bonds (distance) C4'-P energy: -96.089 bonds (distance) P-C4' energy: -109.853 flat angles C4'-P-C4' energy: -132.680 flat angles P-C4'-P energy: -76.369 tors. eta vs tors. theta energy: -184.718 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1890.314305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.314305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.808422 (E_RNA) where: Base-Base interactions energy: -1294.799 where: short stacking energy: -562.725 Base-Backbone interact. energy: -4.118 local terms energy: -596.890896 where: bonds (distance) C4'-P energy: -115.913 bonds (distance) P-C4' energy: -113.884 flat angles C4'-P-C4' energy: -128.171 flat angles P-C4'-P energy: -72.202 tors. eta vs tors. theta energy: -166.721 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1816.745739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.745739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.129520 (E_RNA) where: Base-Base interactions energy: -1239.908 where: short stacking energy: -505.468 Base-Backbone interact. energy: 3.097 local terms energy: -583.318677 where: bonds (distance) C4'-P energy: -105.892 bonds (distance) P-C4' energy: -100.063 flat angles C4'-P-C4' energy: -126.757 flat angles P-C4'-P energy: -80.792 tors. eta vs tors. theta energy: -169.815 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1712.061005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.061005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.006378 (E_RNA) where: Base-Base interactions energy: -1173.109 where: short stacking energy: -471.505 Base-Backbone interact. energy: -0.794 local terms energy: -542.103251 where: bonds (distance) C4'-P energy: -90.702 bonds (distance) P-C4' energy: -96.985 flat angles C4'-P-C4' energy: -121.957 flat angles P-C4'-P energy: -82.755 tors. eta vs tors. theta energy: -149.703 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1540.864794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.864794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.771398 (E_RNA) where: Base-Base interactions energy: -1045.100 where: short stacking energy: -434.887 Base-Backbone interact. energy: -3.841 local terms energy: -504.830023 where: bonds (distance) C4'-P energy: -101.754 bonds (distance) P-C4' energy: -82.480 flat angles C4'-P-C4' energy: -108.220 flat angles P-C4'-P energy: -89.999 tors. eta vs tors. theta energy: -122.377 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1510.762486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.762486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.069131 (E_RNA) where: Base-Base interactions energy: -1033.323 where: short stacking energy: -427.753 Base-Backbone interact. energy: 0.389 local terms energy: -481.134720 where: bonds (distance) C4'-P energy: -80.931 bonds (distance) P-C4' energy: -93.007 flat angles C4'-P-C4' energy: -114.718 flat angles P-C4'-P energy: -65.878 tors. eta vs tors. theta energy: -126.600 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2303.183201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.183201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.842100 (E_RNA) where: Base-Base interactions energy: -1599.799 where: short stacking energy: -656.019 Base-Backbone interact. energy: -4.427 local terms energy: -700.615913 where: bonds (distance) C4'-P energy: -133.353 bonds (distance) P-C4' energy: -119.227 flat angles C4'-P-C4' energy: -144.710 flat angles P-C4'-P energy: -96.084 tors. eta vs tors. theta energy: -207.242 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2215.393689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.393689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.919099 (E_RNA) where: Base-Base interactions energy: -1520.309 where: short stacking energy: -662.643 Base-Backbone interact. energy: -0.097 local terms energy: -697.513692 where: bonds (distance) C4'-P energy: -122.987 bonds (distance) P-C4' energy: -126.517 flat angles C4'-P-C4' energy: -142.388 flat angles P-C4'-P energy: -93.295 tors. eta vs tors. theta energy: -212.327 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2168.773309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.773309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.514660 (E_RNA) where: Base-Base interactions energy: -1489.730 where: short stacking energy: -624.433 Base-Backbone interact. energy: -1.059 local terms energy: -679.725098 where: bonds (distance) C4'-P energy: -119.325 bonds (distance) P-C4' energy: -122.537 flat angles C4'-P-C4' energy: -132.859 flat angles P-C4'-P energy: -91.927 tors. eta vs tors. theta energy: -213.077 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2066.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.360531 (E_RNA) where: Base-Base interactions energy: -1402.451 where: short stacking energy: -591.300 Base-Backbone interact. energy: -1.746 local terms energy: -667.163915 where: bonds (distance) C4'-P energy: -134.221 bonds (distance) P-C4' energy: -115.554 flat angles C4'-P-C4' energy: -135.577 flat angles P-C4'-P energy: -82.198 tors. eta vs tors. theta energy: -199.613 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1971.240088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.240088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.736100 (E_RNA) where: Base-Base interactions energy: -1368.739 where: short stacking energy: -552.916 Base-Backbone interact. energy: 2.143 local terms energy: -612.139842 where: bonds (distance) C4'-P energy: -109.588 bonds (distance) P-C4' energy: -97.939 flat angles C4'-P-C4' energy: -138.460 flat angles P-C4'-P energy: -85.322 tors. eta vs tors. theta energy: -180.831 Dist. restrs. and SS energy: 7.496 (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: 308 Temperature: 1.150000 Total energy: -1892.815929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.815929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.926923 (E_RNA) where: Base-Base interactions energy: -1304.265 where: short stacking energy: -538.222 Base-Backbone interact. energy: -3.724 local terms energy: -586.937857 where: bonds (distance) C4'-P energy: -116.751 bonds (distance) P-C4' energy: -94.700 flat angles C4'-P-C4' energy: -117.328 flat angles P-C4'-P energy: -92.493 tors. eta vs tors. theta energy: -165.666 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1794.480068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.480068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.739751 (E_RNA) where: Base-Base interactions energy: -1229.831 where: short stacking energy: -521.425 Base-Backbone interact. energy: -1.048 local terms energy: -566.860854 where: bonds (distance) C4'-P energy: -107.533 bonds (distance) P-C4' energy: -96.503 flat angles C4'-P-C4' energy: -120.490 flat angles P-C4'-P energy: -73.788 tors. eta vs tors. theta energy: -168.548 Dist. restrs. and SS energy: 3.260 (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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1734.077560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.077560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.683940 (E_RNA) where: Base-Base interactions energy: -1228.588 where: short stacking energy: -507.541 Base-Backbone interact. energy: 6.565 local terms energy: -520.660866 where: bonds (distance) C4'-P energy: -97.513 bonds (distance) P-C4' energy: -89.881 flat angles C4'-P-C4' energy: -116.394 flat angles P-C4'-P energy: -60.558 tors. eta vs tors. theta energy: -156.314 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1533.865812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.865812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.684056 (E_RNA) where: Base-Base interactions energy: -1071.796 where: short stacking energy: -437.507 Base-Backbone interact. energy: -0.343 local terms energy: -465.544758 where: bonds (distance) C4'-P energy: -92.038 bonds (distance) P-C4' energy: -93.174 flat angles C4'-P-C4' energy: -103.133 flat angles P-C4'-P energy: -59.185 tors. eta vs tors. theta energy: -118.014 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1487.819873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.819873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.979798 (E_RNA) where: Base-Base interactions energy: -1031.052 where: short stacking energy: -422.054 Base-Backbone interact. energy: -3.222 local terms energy: -458.706403 where: bonds (distance) C4'-P energy: -86.127 bonds (distance) P-C4' energy: -89.788 flat angles C4'-P-C4' energy: -109.601 flat angles P-C4'-P energy: -54.934 tors. eta vs tors. theta energy: -118.256 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2309.598653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.598653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.060117 (E_RNA) where: Base-Base interactions energy: -1583.154 where: short stacking energy: -692.714 Base-Backbone interact. energy: -1.468 local terms energy: -727.437546 where: bonds (distance) C4'-P energy: -120.860 bonds (distance) P-C4' energy: -121.221 flat angles C4'-P-C4' energy: -155.886 flat angles P-C4'-P energy: -109.613 tors. eta vs tors. theta energy: -219.857 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2226.898846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.898846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.753494 (E_RNA) where: Base-Base interactions energy: -1545.079 where: short stacking energy: -629.727 Base-Backbone interact. energy: 0.471 local terms energy: -684.144784 where: bonds (distance) C4'-P energy: -116.446 bonds (distance) P-C4' energy: -118.945 flat angles C4'-P-C4' energy: -150.439 flat angles P-C4'-P energy: -91.450 tors. eta vs tors. theta energy: -206.864 Dist. restrs. and SS energy: 1.855 (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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2163.551375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.551375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.506934 (E_RNA) where: Base-Base interactions energy: -1499.951 where: short stacking energy: -634.066 Base-Backbone interact. energy: -1.507 local terms energy: -664.049139 where: bonds (distance) C4'-P energy: -100.732 bonds (distance) P-C4' energy: -115.695 flat angles C4'-P-C4' energy: -133.308 flat angles P-C4'-P energy: -103.967 tors. eta vs tors. theta energy: -210.347 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2062.880676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.880676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.331564 (E_RNA) where: Base-Base interactions energy: -1427.442 where: short stacking energy: -599.927 Base-Backbone interact. energy: -1.276 local terms energy: -637.614219 where: bonds (distance) C4'-P energy: -106.955 bonds (distance) P-C4' energy: -98.268 flat angles C4'-P-C4' energy: -143.876 flat angles P-C4'-P energy: -92.596 tors. eta vs tors. theta energy: -195.919 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2019.157355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.157355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.767905 (E_RNA) where: Base-Base interactions energy: -1421.142 where: short stacking energy: -593.550 Base-Backbone interact. energy: 6.068 local terms energy: -605.694391 where: bonds (distance) C4'-P energy: -110.519 bonds (distance) P-C4' energy: -110.917 flat angles C4'-P-C4' energy: -132.134 flat angles P-C4'-P energy: -71.147 tors. eta vs tors. theta energy: -180.977 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1853.888069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.888069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.971352 (E_RNA) where: Base-Base interactions energy: -1256.497 where: short stacking energy: -543.530 Base-Backbone interact. energy: -3.541 local terms energy: -598.933294 where: bonds (distance) C4'-P energy: -115.091 bonds (distance) P-C4' energy: -115.320 flat angles C4'-P-C4' energy: -121.967 flat angles P-C4'-P energy: -75.257 tors. eta vs tors. theta energy: -171.298 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1782.427348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.427348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.612391 (E_RNA) where: Base-Base interactions energy: -1189.112 where: short stacking energy: -530.670 Base-Backbone interact. energy: -2.186 local terms energy: -595.314426 where: bonds (distance) C4'-P energy: -121.405 bonds (distance) P-C4' energy: -109.438 flat angles C4'-P-C4' energy: -123.274 flat angles P-C4'-P energy: -80.436 tors. eta vs tors. theta energy: -160.762 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1680.968356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.968356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.503042 (E_RNA) where: Base-Base interactions energy: -1150.726 where: short stacking energy: -467.652 Base-Backbone interact. energy: 4.070 local terms energy: -536.847716 where: bonds (distance) C4'-P energy: -107.761 bonds (distance) P-C4' energy: -99.842 flat angles C4'-P-C4' energy: -107.502 flat angles P-C4'-P energy: -85.763 tors. eta vs tors. theta energy: -135.980 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1559.492655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.492655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.494985 (E_RNA) where: Base-Base interactions energy: -1057.777 where: short stacking energy: -444.376 Base-Backbone interact. energy: 1.308 local terms energy: -507.026293 where: bonds (distance) C4'-P energy: -81.307 bonds (distance) P-C4' energy: -88.822 flat angles C4'-P-C4' energy: -126.066 flat angles P-C4'-P energy: -74.652 tors. eta vs tors. theta energy: -136.178 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1527.512534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.512534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.961886 (E_RNA) where: Base-Base interactions energy: -1046.319 where: short stacking energy: -448.730 Base-Backbone interact. energy: -1.884 local terms energy: -483.759333 where: bonds (distance) C4'-P energy: -85.626 bonds (distance) P-C4' energy: -94.572 flat angles C4'-P-C4' energy: -110.740 flat angles P-C4'-P energy: -55.145 tors. eta vs tors. theta energy: -137.677 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2300.779510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.779510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.533936 (E_RNA) where: Base-Base interactions energy: -1578.672 where: short stacking energy: -667.922 Base-Backbone interact. energy: -1.912 local terms energy: -721.950351 where: bonds (distance) C4'-P energy: -129.968 bonds (distance) P-C4' energy: -126.562 flat angles C4'-P-C4' energy: -152.975 flat angles P-C4'-P energy: -96.472 tors. eta vs tors. theta energy: -215.972 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2206.665220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.665220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.119778 (E_RNA) where: Base-Base interactions energy: -1520.225 where: short stacking energy: -645.543 Base-Backbone interact. energy: 1.022 local terms energy: -688.916706 where: bonds (distance) C4'-P energy: -128.294 bonds (distance) P-C4' energy: -120.615 flat angles C4'-P-C4' energy: -132.949 flat angles P-C4'-P energy: -103.304 tors. eta vs tors. theta energy: -203.754 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2159.099399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.099399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.614316 (E_RNA) where: Base-Base interactions energy: -1495.356 where: short stacking energy: -619.199 Base-Backbone interact. energy: -1.856 local terms energy: -665.402857 where: bonds (distance) C4'-P energy: -116.309 bonds (distance) P-C4' energy: -120.583 flat angles C4'-P-C4' energy: -134.570 flat angles P-C4'-P energy: -81.176 tors. eta vs tors. theta energy: -212.765 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2086.337940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.337940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.498214 (E_RNA) where: Base-Base interactions energy: -1428.899 where: short stacking energy: -607.245 Base-Backbone interact. energy: -1.070 local terms energy: -658.528575 where: bonds (distance) C4'-P energy: -118.497 bonds (distance) P-C4' energy: -122.412 flat angles C4'-P-C4' energy: -138.309 flat angles P-C4'-P energy: -91.080 tors. eta vs tors. theta energy: -188.230 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2016.669961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.669961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.315561 (E_RNA) where: Base-Base interactions energy: -1421.011 where: short stacking energy: -579.397 Base-Backbone interact. energy: -4.956 local terms energy: -593.348642 where: bonds (distance) C4'-P energy: -86.970 bonds (distance) P-C4' energy: -94.490 flat angles C4'-P-C4' energy: -132.535 flat angles P-C4'-P energy: -94.686 tors. eta vs tors. theta energy: -184.667 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1848.812344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.812344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.026361 (E_RNA) where: Base-Base interactions energy: -1268.427 where: short stacking energy: -527.428 Base-Backbone interact. energy: 1.055 local terms energy: -585.654468 where: bonds (distance) C4'-P energy: -102.950 bonds (distance) P-C4' energy: -112.308 flat angles C4'-P-C4' energy: -131.365 flat angles P-C4'-P energy: -76.762 tors. eta vs tors. theta energy: -162.269 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1756.488693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.488693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.466566 (E_RNA) where: Base-Base interactions energy: -1176.150 where: short stacking energy: -510.823 Base-Backbone interact. energy: -2.512 local terms energy: -580.803706 where: bonds (distance) C4'-P energy: -102.219 bonds (distance) P-C4' energy: -98.073 flat angles C4'-P-C4' energy: -139.982 flat angles P-C4'-P energy: -87.635 tors. eta vs tors. theta energy: -152.894 Dist. restrs. and SS energy: 2.978 (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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1658.937169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.937169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.695102 (E_RNA) where: Base-Base interactions energy: -1156.215 where: short stacking energy: -483.967 Base-Backbone interact. energy: 3.057 local terms energy: -510.536933 where: bonds (distance) C4'-P energy: -99.467 bonds (distance) P-C4' energy: -69.436 flat angles C4'-P-C4' energy: -117.090 flat angles P-C4'-P energy: -70.062 tors. eta vs tors. theta energy: -154.481 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1611.080027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.080027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.730815 (E_RNA) where: Base-Base interactions energy: -1084.641 where: short stacking energy: -445.852 Base-Backbone interact. energy: -0.012 local terms energy: -531.078360 where: bonds (distance) C4'-P energy: -107.298 bonds (distance) P-C4' energy: -96.757 flat angles C4'-P-C4' energy: -116.340 flat angles P-C4'-P energy: -70.407 tors. eta vs tors. theta energy: -140.276 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1581.389462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.389462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.178519 (E_RNA) where: Base-Base interactions energy: -1080.878 where: short stacking energy: -459.737 Base-Backbone interact. energy: 1.632 local terms energy: -506.933015 where: bonds (distance) C4'-P energy: -80.784 bonds (distance) P-C4' energy: -96.673 flat angles C4'-P-C4' energy: -111.077 flat angles P-C4'-P energy: -70.254 tors. eta vs tors. theta energy: -148.145 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2302.173327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.173327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.372879 (E_RNA) where: Base-Base interactions energy: -1584.496 where: short stacking energy: -662.515 Base-Backbone interact. energy: -1.198 local terms energy: -718.679315 where: bonds (distance) C4'-P energy: -117.861 bonds (distance) P-C4' energy: -128.193 flat angles C4'-P-C4' energy: -144.305 flat angles P-C4'-P energy: -104.265 tors. eta vs tors. theta energy: -224.055 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2205.846632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.846632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.362851 (E_RNA) where: Base-Base interactions energy: -1521.866 where: short stacking energy: -654.840 Base-Backbone interact. energy: -2.169 local terms energy: -687.327438 where: bonds (distance) C4'-P energy: -110.485 bonds (distance) P-C4' energy: -128.838 flat angles C4'-P-C4' energy: -138.697 flat angles P-C4'-P energy: -98.194 tors. eta vs tors. theta energy: -211.113 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2191.987380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.987380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.860651 (E_RNA) where: Base-Base interactions energy: -1527.134 where: short stacking energy: -638.177 Base-Backbone interact. energy: -2.612 local terms energy: -666.114433 where: bonds (distance) C4'-P energy: -104.480 bonds (distance) P-C4' energy: -126.359 flat angles C4'-P-C4' energy: -129.546 flat angles P-C4'-P energy: -94.222 tors. eta vs tors. theta energy: -211.507 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2121.802372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.802372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.728188 (E_RNA) where: Base-Base interactions energy: -1455.136 where: short stacking energy: -616.934 Base-Backbone interact. energy: -1.613 local terms energy: -666.978761 where: bonds (distance) C4'-P energy: -114.234 bonds (distance) P-C4' energy: -122.460 flat angles C4'-P-C4' energy: -139.964 flat angles P-C4'-P energy: -91.730 tors. eta vs tors. theta energy: -198.590 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2006.524075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.524075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.363478 (E_RNA) where: Base-Base interactions energy: -1378.611 where: short stacking energy: -575.279 Base-Backbone interact. energy: 4.152 local terms energy: -635.904336 where: bonds (distance) C4'-P energy: -114.809 bonds (distance) P-C4' energy: -124.035 flat angles C4'-P-C4' energy: -125.524 flat angles P-C4'-P energy: -84.015 tors. eta vs tors. theta energy: -187.522 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1842.905025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.905025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.758513 (E_RNA) where: Base-Base interactions energy: -1261.988 where: short stacking energy: -510.839 Base-Backbone interact. energy: 0.095 local terms energy: -587.865379 where: bonds (distance) C4'-P energy: -101.953 bonds (distance) P-C4' energy: -111.065 flat angles C4'-P-C4' energy: -130.715 flat angles P-C4'-P energy: -93.083 tors. eta vs tors. theta energy: -151.049 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1788.273546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.273546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.915833 (E_RNA) where: Base-Base interactions energy: -1215.907 where: short stacking energy: -492.093 Base-Backbone interact. energy: -3.715 local terms energy: -572.293803 where: bonds (distance) C4'-P energy: -91.357 bonds (distance) P-C4' energy: -91.923 flat angles C4'-P-C4' energy: -130.155 flat angles P-C4'-P energy: -89.767 tors. eta vs tors. theta energy: -169.093 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1622.397927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.397927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.688129 (E_RNA) where: Base-Base interactions energy: -1108.874 where: short stacking energy: -462.305 Base-Backbone interact. energy: -2.101 local terms energy: -517.713634 where: bonds (distance) C4'-P energy: -93.428 bonds (distance) P-C4' energy: -101.464 flat angles C4'-P-C4' energy: -119.785 flat angles P-C4'-P energy: -73.215 tors. eta vs tors. theta energy: -129.822 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1552.755751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.755751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.834404 (E_RNA) where: Base-Base interactions energy: -1096.925 where: short stacking energy: -465.032 Base-Backbone interact. energy: -0.798 local terms energy: -457.111645 where: bonds (distance) C4'-P energy: -74.198 bonds (distance) P-C4' energy: -86.135 flat angles C4'-P-C4' energy: -98.248 flat angles P-C4'-P energy: -60.157 tors. eta vs tors. theta energy: -138.373 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1494.639492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.639492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.961133 (E_RNA) where: Base-Base interactions energy: -1004.306 where: short stacking energy: -439.919 Base-Backbone interact. energy: 8.073 local terms energy: -503.728686 where: bonds (distance) C4'-P energy: -100.991 bonds (distance) P-C4' energy: -103.149 flat angles C4'-P-C4' energy: -106.887 flat angles P-C4'-P energy: -60.408 tors. eta vs tors. theta energy: -132.293 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2270.245225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.245225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.325412 (E_RNA) where: Base-Base interactions energy: -1573.065 where: short stacking energy: -661.186 Base-Backbone interact. energy: 0.804 local terms energy: -701.064517 where: bonds (distance) C4'-P energy: -121.408 bonds (distance) P-C4' energy: -120.069 flat angles C4'-P-C4' energy: -139.751 flat angles P-C4'-P energy: -104.987 tors. eta vs tors. theta energy: -214.850 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2201.767827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.767827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.835834 (E_RNA) where: Base-Base interactions energy: -1520.307 where: short stacking energy: -634.956 Base-Backbone interact. energy: 4.025 local terms energy: -688.554080 where: bonds (distance) C4'-P energy: -121.373 bonds (distance) P-C4' energy: -129.830 flat angles C4'-P-C4' energy: -135.050 flat angles P-C4'-P energy: -91.350 tors. eta vs tors. theta energy: -210.951 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2186.997190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.997190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.315123 (E_RNA) where: Base-Base interactions energy: -1534.603 where: short stacking energy: -649.598 Base-Backbone interact. energy: -1.141 local terms energy: -655.571942 where: bonds (distance) C4'-P energy: -107.666 bonds (distance) P-C4' energy: -125.792 flat angles C4'-P-C4' energy: -124.372 flat angles P-C4'-P energy: -89.475 tors. eta vs tors. theta energy: -208.267 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2097.498679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.498679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.217802 (E_RNA) where: Base-Base interactions energy: -1468.709 where: short stacking energy: -619.266 Base-Backbone interact. energy: 0.726 local terms energy: -633.234500 where: bonds (distance) C4'-P energy: -92.365 bonds (distance) P-C4' energy: -121.008 flat angles C4'-P-C4' energy: -131.756 flat angles P-C4'-P energy: -89.991 tors. eta vs tors. theta energy: -198.115 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1955.556182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.556182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.299830 (E_RNA) where: Base-Base interactions energy: -1358.094 where: short stacking energy: -562.534 Base-Backbone interact. energy: -2.374 local terms energy: -597.832353 where: bonds (distance) C4'-P energy: -111.620 bonds (distance) P-C4' energy: -104.247 flat angles C4'-P-C4' energy: -117.614 flat angles P-C4'-P energy: -94.097 tors. eta vs tors. theta energy: -170.255 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1887.289888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.289888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.918646 (E_RNA) where: Base-Base interactions energy: -1332.817 where: short stacking energy: -567.601 Base-Backbone interact. energy: -2.698 local terms energy: -555.404166 where: bonds (distance) C4'-P energy: -96.965 bonds (distance) P-C4' energy: -86.030 flat angles C4'-P-C4' energy: -118.224 flat angles P-C4'-P energy: -80.416 tors. eta vs tors. theta energy: -173.770 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1805.897778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.897778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.817835 (E_RNA) where: Base-Base interactions energy: -1246.246 where: short stacking energy: -519.303 Base-Backbone interact. energy: -1.276 local terms energy: -562.296187 where: bonds (distance) C4'-P energy: -96.417 bonds (distance) P-C4' energy: -111.059 flat angles C4'-P-C4' energy: -122.160 flat angles P-C4'-P energy: -73.542 tors. eta vs tors. theta energy: -159.117 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1671.981021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.981021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.446137 (E_RNA) where: Base-Base interactions energy: -1125.036 where: short stacking energy: -451.182 Base-Backbone interact. energy: -1.215 local terms energy: -554.194637 where: bonds (distance) C4'-P energy: -110.641 bonds (distance) P-C4' energy: -112.360 flat angles C4'-P-C4' energy: -125.406 flat angles P-C4'-P energy: -65.021 tors. eta vs tors. theta energy: -140.767 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1560.891403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.891403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.800833 (E_RNA) where: Base-Base interactions energy: -1069.311 where: short stacking energy: -444.212 Base-Backbone interact. energy: -2.038 local terms energy: -492.452372 where: bonds (distance) C4'-P energy: -75.440 bonds (distance) P-C4' energy: -111.539 flat angles C4'-P-C4' energy: -98.971 flat angles P-C4'-P energy: -71.859 tors. eta vs tors. theta energy: -134.643 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1449.927769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.927769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.536249 (E_RNA) where: Base-Base interactions energy: -988.864 where: short stacking energy: -396.262 Base-Backbone interact. energy: 5.029 local terms energy: -476.700767 where: bonds (distance) C4'-P energy: -82.261 bonds (distance) P-C4' energy: -107.267 flat angles C4'-P-C4' energy: -112.532 flat angles P-C4'-P energy: -75.837 tors. eta vs tors. theta energy: -98.803 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2286.891895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.891895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.916197 (E_RNA) where: Base-Base interactions energy: -1588.772 where: short stacking energy: -675.743 Base-Backbone interact. energy: -3.035 local terms energy: -697.108818 where: bonds (distance) C4'-P energy: -113.339 bonds (distance) P-C4' energy: -113.200 flat angles C4'-P-C4' energy: -144.647 flat angles P-C4'-P energy: -107.526 tors. eta vs tors. theta energy: -218.397 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2233.213267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.213267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.209797 (E_RNA) where: Base-Base interactions energy: -1537.137 where: short stacking energy: -648.967 Base-Backbone interact. energy: -3.965 local terms energy: -693.108502 where: bonds (distance) C4'-P energy: -112.387 bonds (distance) P-C4' energy: -131.287 flat angles C4'-P-C4' energy: -143.863 flat angles P-C4'-P energy: -101.099 tors. eta vs tors. theta energy: -204.472 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2197.981849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.981849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.457512 (E_RNA) where: Base-Base interactions energy: -1506.627 where: short stacking energy: -631.050 Base-Backbone interact. energy: -3.830 local terms energy: -691.001348 where: bonds (distance) C4'-P energy: -120.963 bonds (distance) P-C4' energy: -130.648 flat angles C4'-P-C4' energy: -141.315 flat angles P-C4'-P energy: -86.991 tors. eta vs tors. theta energy: -211.084 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2085.745242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.745242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.321719 (E_RNA) where: Base-Base interactions energy: -1424.363 where: short stacking energy: -609.419 Base-Backbone interact. energy: -4.239 local terms energy: -659.719078 where: bonds (distance) C4'-P energy: -118.966 bonds (distance) P-C4' energy: -114.022 flat angles C4'-P-C4' energy: -138.825 flat angles P-C4'-P energy: -93.127 tors. eta vs tors. theta energy: -194.779 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1946.981045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.981045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.376347 (E_RNA) where: Base-Base interactions energy: -1341.667 where: short stacking energy: -571.037 Base-Backbone interact. energy: -1.322 local terms energy: -608.387259 where: bonds (distance) C4'-P energy: -101.468 bonds (distance) P-C4' energy: -99.421 flat angles C4'-P-C4' energy: -136.688 flat angles P-C4'-P energy: -96.752 tors. eta vs tors. theta energy: -174.058 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1907.450237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.450237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.830972 (E_RNA) where: Base-Base interactions energy: -1309.240 where: short stacking energy: -542.030 Base-Backbone interact. energy: -2.219 local terms energy: -600.371469 where: bonds (distance) C4'-P energy: -96.791 bonds (distance) P-C4' energy: -124.125 flat angles C4'-P-C4' energy: -129.481 flat angles P-C4'-P energy: -74.979 tors. eta vs tors. theta energy: -174.996 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1761.298112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.298112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.477808 (E_RNA) where: Base-Base interactions energy: -1216.712 where: short stacking energy: -502.012 Base-Backbone interact. energy: 0.019 local terms energy: -548.784971 where: bonds (distance) C4'-P energy: -83.956 bonds (distance) P-C4' energy: -97.599 flat angles C4'-P-C4' energy: -139.762 flat angles P-C4'-P energy: -68.878 tors. eta vs tors. theta energy: -158.589 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1604.356150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.356150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.540849 (E_RNA) where: Base-Base interactions energy: -1094.418 where: short stacking energy: -445.481 Base-Backbone interact. energy: -1.765 local terms energy: -510.357440 where: bonds (distance) C4'-P energy: -92.056 bonds (distance) P-C4' energy: -88.820 flat angles C4'-P-C4' energy: -117.572 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -140.490 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1536.889494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.889494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.505942 (E_RNA) where: Base-Base interactions energy: -1028.835 where: short stacking energy: -411.871 Base-Backbone interact. energy: -0.048 local terms energy: -515.622254 where: bonds (distance) C4'-P energy: -96.548 bonds (distance) P-C4' energy: -101.003 flat angles C4'-P-C4' energy: -115.181 flat angles P-C4'-P energy: -78.653 tors. eta vs tors. theta energy: -124.237 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1474.882350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.882350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.707034 (E_RNA) where: Base-Base interactions energy: -1015.976 where: short stacking energy: -427.869 Base-Backbone interact. energy: -1.311 local terms energy: -473.419850 where: bonds (distance) C4'-P energy: -87.026 bonds (distance) P-C4' energy: -107.870 flat angles C4'-P-C4' energy: -103.473 flat angles P-C4'-P energy: -52.319 tors. eta vs tors. theta energy: -122.732 Dist. restrs. and SS energy: 15.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2286.966849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.966849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.146230 (E_RNA) where: Base-Base interactions energy: -1572.985 where: short stacking energy: -654.407 Base-Backbone interact. energy: -2.599 local terms energy: -713.561983 where: bonds (distance) C4'-P energy: -116.670 bonds (distance) P-C4' energy: -129.398 flat angles C4'-P-C4' energy: -147.800 flat angles P-C4'-P energy: -103.757 tors. eta vs tors. theta energy: -215.937 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2246.363351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.363351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.753178 (E_RNA) where: Base-Base interactions energy: -1572.659 where: short stacking energy: -664.473 Base-Backbone interact. energy: -2.087 local terms energy: -676.007126 where: bonds (distance) C4'-P energy: -108.552 bonds (distance) P-C4' energy: -122.358 flat angles C4'-P-C4' energy: -133.529 flat angles P-C4'-P energy: -97.939 tors. eta vs tors. theta energy: -213.629 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2172.584980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.584980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.980990 (E_RNA) where: Base-Base interactions energy: -1496.415 where: short stacking energy: -641.445 Base-Backbone interact. energy: -0.520 local terms energy: -679.045500 where: bonds (distance) C4'-P energy: -117.293 bonds (distance) P-C4' energy: -115.374 flat angles C4'-P-C4' energy: -147.201 flat angles P-C4'-P energy: -87.544 tors. eta vs tors. theta energy: -211.634 Dist. restrs. and SS energy: 3.396 (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: 314 Temperature: 1.050000 Total energy: -2116.854776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.854776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.011107 (E_RNA) where: Base-Base interactions energy: -1459.286 where: short stacking energy: -636.030 Base-Backbone interact. energy: 0.337 local terms energy: -659.062123 where: bonds (distance) C4'-P energy: -105.094 bonds (distance) P-C4' energy: -115.714 flat angles C4'-P-C4' energy: -143.426 flat angles P-C4'-P energy: -92.631 tors. eta vs tors. theta energy: -202.197 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1924.940050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.940050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.536361 (E_RNA) where: Base-Base interactions energy: -1312.683 where: short stacking energy: -553.329 Base-Backbone interact. energy: -1.310 local terms energy: -614.543975 where: bonds (distance) C4'-P energy: -117.238 bonds (distance) P-C4' energy: -98.877 flat angles C4'-P-C4' energy: -122.721 flat angles P-C4'-P energy: -91.272 tors. eta vs tors. theta energy: -184.436 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1930.491193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.491193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.173064 (E_RNA) where: Base-Base interactions energy: -1329.986 where: short stacking energy: -564.083 Base-Backbone interact. energy: 0.860 local terms energy: -605.047473 where: bonds (distance) C4'-P energy: -111.381 bonds (distance) P-C4' energy: -99.380 flat angles C4'-P-C4' energy: -135.424 flat angles P-C4'-P energy: -76.447 tors. eta vs tors. theta energy: -182.416 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1830.223570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.223570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.460866 (E_RNA) where: Base-Base interactions energy: -1256.541 where: short stacking energy: -530.397 Base-Backbone interact. energy: -1.403 local terms energy: -575.516429 where: bonds (distance) C4'-P energy: -99.509 bonds (distance) P-C4' energy: -90.221 flat angles C4'-P-C4' energy: -120.962 flat angles P-C4'-P energy: -96.974 tors. eta vs tors. theta energy: -167.849 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1678.770959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.770959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.686987 (E_RNA) where: Base-Base interactions energy: -1173.124 where: short stacking energy: -471.375 Base-Backbone interact. energy: -0.189 local terms energy: -508.373327 where: bonds (distance) C4'-P energy: -91.737 bonds (distance) P-C4' energy: -102.350 flat angles C4'-P-C4' energy: -103.392 flat angles P-C4'-P energy: -63.020 tors. eta vs tors. theta energy: -147.874 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1609.478388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.478388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.665417 (E_RNA) where: Base-Base interactions energy: -1107.874 where: short stacking energy: -454.172 Base-Backbone interact. energy: -3.327 local terms energy: -504.464836 where: bonds (distance) C4'-P energy: -102.470 bonds (distance) P-C4' energy: -110.403 flat angles C4'-P-C4' energy: -107.998 flat angles P-C4'-P energy: -71.143 tors. eta vs tors. theta energy: -112.450 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1514.420455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.420455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.127016 (E_RNA) where: Base-Base interactions energy: -1024.175 where: short stacking energy: -429.851 Base-Backbone interact. energy: -1.636 local terms energy: -501.316148 where: bonds (distance) C4'-P energy: -98.157 bonds (distance) P-C4' energy: -90.826 flat angles C4'-P-C4' energy: -119.864 flat angles P-C4'-P energy: -65.116 tors. eta vs tors. theta energy: -127.354 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: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2307.467412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.467412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.685349 (E_RNA) where: Base-Base interactions energy: -1581.398 where: short stacking energy: -649.422 Base-Backbone interact. energy: -1.837 local terms energy: -727.450126 where: bonds (distance) C4'-P energy: -120.926 bonds (distance) P-C4' energy: -125.706 flat angles C4'-P-C4' energy: -146.197 flat angles P-C4'-P energy: -115.714 tors. eta vs tors. theta energy: -218.907 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2247.998926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.998926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.247692 (E_RNA) where: Base-Base interactions energy: -1562.701 where: short stacking energy: -657.791 Base-Backbone interact. energy: -1.748 local terms energy: -686.798227 where: bonds (distance) C4'-P energy: -119.017 bonds (distance) P-C4' energy: -114.147 flat angles C4'-P-C4' energy: -134.532 flat angles P-C4'-P energy: -103.635 tors. eta vs tors. theta energy: -215.468 Dist. restrs. and SS energy: 3.249 (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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2165.668379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.668379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.407688 (E_RNA) where: Base-Base interactions energy: -1504.484 where: short stacking energy: -608.639 Base-Backbone interact. energy: 1.163 local terms energy: -665.086499 where: bonds (distance) C4'-P energy: -110.313 bonds (distance) P-C4' energy: -123.616 flat angles C4'-P-C4' energy: -137.439 flat angles P-C4'-P energy: -94.681 tors. eta vs tors. theta energy: -199.036 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2105.730004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.730004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.709341 (E_RNA) where: Base-Base interactions energy: -1442.151 where: short stacking energy: -592.297 Base-Backbone interact. energy: -2.255 local terms energy: -664.304001 where: bonds (distance) C4'-P energy: -106.789 bonds (distance) P-C4' energy: -123.563 flat angles C4'-P-C4' energy: -133.227 flat angles P-C4'-P energy: -89.900 tors. eta vs tors. theta energy: -210.826 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1966.536163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.536163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.730562 (E_RNA) where: Base-Base interactions energy: -1357.637 where: short stacking energy: -550.510 Base-Backbone interact. energy: 1.071 local terms energy: -616.165134 where: bonds (distance) C4'-P energy: -110.242 bonds (distance) P-C4' energy: -115.847 flat angles C4'-P-C4' energy: -125.782 flat angles P-C4'-P energy: -95.816 tors. eta vs tors. theta energy: -168.478 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1953.455438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.455438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.038312 (E_RNA) where: Base-Base interactions energy: -1361.776 where: short stacking energy: -577.681 Base-Backbone interact. energy: -1.292 local terms energy: -593.970671 where: bonds (distance) C4'-P energy: -105.931 bonds (distance) P-C4' energy: -102.248 flat angles C4'-P-C4' energy: -127.251 flat angles P-C4'-P energy: -75.625 tors. eta vs tors. theta energy: -182.915 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1803.280289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.280289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.393108 (E_RNA) where: Base-Base interactions energy: -1233.931 where: short stacking energy: -508.104 Base-Backbone interact. energy: -4.012 local terms energy: -568.450176 where: bonds (distance) C4'-P energy: -105.676 bonds (distance) P-C4' energy: -105.160 flat angles C4'-P-C4' energy: -131.615 flat angles P-C4'-P energy: -59.298 tors. eta vs tors. theta energy: -166.703 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1670.018158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.018158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.351331 (E_RNA) where: Base-Base interactions energy: -1174.349 where: short stacking energy: -469.583 Base-Backbone interact. energy: 2.054 local terms energy: -502.056826 where: bonds (distance) C4'-P energy: -79.521 bonds (distance) P-C4' energy: -100.999 flat angles C4'-P-C4' energy: -108.954 flat angles P-C4'-P energy: -78.710 tors. eta vs tors. theta energy: -133.874 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1602.597213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.597213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.976832 (E_RNA) where: Base-Base interactions energy: -1105.323 where: short stacking energy: -435.929 Base-Backbone interact. energy: 2.366 local terms energy: -505.019941 where: bonds (distance) C4'-P energy: -82.921 bonds (distance) P-C4' energy: -97.954 flat angles C4'-P-C4' energy: -112.632 flat angles P-C4'-P energy: -85.151 tors. eta vs tors. theta energy: -126.362 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1572.894476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.894476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.696080 (E_RNA) where: Base-Base interactions energy: -1083.561 where: short stacking energy: -478.783 Base-Backbone interact. energy: 1.872 local terms energy: -498.006555 where: bonds (distance) C4'-P energy: -98.823 bonds (distance) P-C4' energy: -83.169 flat angles C4'-P-C4' energy: -95.725 flat angles P-C4'-P energy: -84.666 tors. eta vs tors. theta energy: -135.623 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2287.186108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.186108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.232623 (E_RNA) where: Base-Base interactions energy: -1585.645 where: short stacking energy: -676.031 Base-Backbone interact. energy: -1.098 local terms energy: -703.489313 where: bonds (distance) C4'-P energy: -132.848 bonds (distance) P-C4' energy: -124.914 flat angles C4'-P-C4' energy: -144.784 flat angles P-C4'-P energy: -90.013 tors. eta vs tors. theta energy: -210.930 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2222.898474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.898474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.505513 (E_RNA) where: Base-Base interactions energy: -1529.154 where: short stacking energy: -650.527 Base-Backbone interact. energy: -3.712 local terms energy: -692.638957 where: bonds (distance) C4'-P energy: -123.247 bonds (distance) P-C4' energy: -120.450 flat angles C4'-P-C4' energy: -136.246 flat angles P-C4'-P energy: -104.320 tors. eta vs tors. theta energy: -208.376 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2135.710553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.710553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.209057 (E_RNA) where: Base-Base interactions energy: -1463.068 where: short stacking energy: -613.677 Base-Backbone interact. energy: 0.058 local terms energy: -675.199847 where: bonds (distance) C4'-P energy: -114.141 bonds (distance) P-C4' energy: -113.177 flat angles C4'-P-C4' energy: -141.969 flat angles P-C4'-P energy: -102.200 tors. eta vs tors. theta energy: -203.713 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2094.830416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.830416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.064882 (E_RNA) where: Base-Base interactions energy: -1444.409 where: short stacking energy: -601.921 Base-Backbone interact. energy: -1.491 local terms energy: -653.165043 where: bonds (distance) C4'-P energy: -100.985 bonds (distance) P-C4' energy: -123.277 flat angles C4'-P-C4' energy: -137.151 flat angles P-C4'-P energy: -83.307 tors. eta vs tors. theta energy: -208.445 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1980.076278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.076278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.530033 (E_RNA) where: Base-Base interactions energy: -1362.659 where: short stacking energy: -578.352 Base-Backbone interact. energy: 0.318 local terms energy: -624.188710 where: bonds (distance) C4'-P energy: -103.962 bonds (distance) P-C4' energy: -104.530 flat angles C4'-P-C4' energy: -138.496 flat angles P-C4'-P energy: -93.478 tors. eta vs tors. theta energy: -183.723 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1932.890997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.890997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.675664 (E_RNA) where: Base-Base interactions energy: -1332.903 where: short stacking energy: -575.080 Base-Backbone interact. energy: -1.407 local terms energy: -602.365792 where: bonds (distance) C4'-P energy: -108.347 bonds (distance) P-C4' energy: -94.555 flat angles C4'-P-C4' energy: -133.363 flat angles P-C4'-P energy: -78.629 tors. eta vs tors. theta energy: -187.472 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1762.303541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.303541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.629027 (E_RNA) where: Base-Base interactions energy: -1234.575 where: short stacking energy: -492.391 Base-Backbone interact. energy: -0.093 local terms energy: -530.961228 where: bonds (distance) C4'-P energy: -99.494 bonds (distance) P-C4' energy: -102.713 flat angles C4'-P-C4' energy: -112.970 flat angles P-C4'-P energy: -68.417 tors. eta vs tors. theta energy: -147.367 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1655.016493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.016493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.581140 (E_RNA) where: Base-Base interactions energy: -1125.889 where: short stacking energy: -476.941 Base-Backbone interact. energy: 0.590 local terms energy: -535.281330 where: bonds (distance) C4'-P energy: -108.192 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -117.120 flat angles P-C4'-P energy: -87.912 tors. eta vs tors. theta energy: -135.432 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1582.509617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.509617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.247576 (E_RNA) where: Base-Base interactions energy: -1087.099 where: short stacking energy: -443.309 Base-Backbone interact. energy: 0.619 local terms energy: -499.767613 where: bonds (distance) C4'-P energy: -84.377 bonds (distance) P-C4' energy: -97.956 flat angles C4'-P-C4' energy: -101.782 flat angles P-C4'-P energy: -76.548 tors. eta vs tors. theta energy: -139.105 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1538.295874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.295874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.055173 (E_RNA) where: Base-Base interactions energy: -1063.649 where: short stacking energy: -430.831 Base-Backbone interact. energy: 0.521 local terms energy: -481.926376 where: bonds (distance) C4'-P energy: -94.934 bonds (distance) P-C4' energy: -91.814 flat angles C4'-P-C4' energy: -104.422 flat angles P-C4'-P energy: -57.665 tors. eta vs tors. theta energy: -133.091 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2279.740796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.740796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.938545 (E_RNA) where: Base-Base interactions energy: -1578.244 where: short stacking energy: -646.255 Base-Backbone interact. energy: -1.802 local terms energy: -702.891862 where: bonds (distance) C4'-P energy: -126.262 bonds (distance) P-C4' energy: -129.558 flat angles C4'-P-C4' energy: -142.144 flat angles P-C4'-P energy: -98.997 tors. eta vs tors. theta energy: -205.931 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2235.592800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.592800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.145089 (E_RNA) where: Base-Base interactions energy: -1535.071 where: short stacking energy: -637.971 Base-Backbone interact. energy: -2.099 local terms energy: -700.975178 where: bonds (distance) C4'-P energy: -131.440 bonds (distance) P-C4' energy: -123.467 flat angles C4'-P-C4' energy: -132.702 flat angles P-C4'-P energy: -102.491 tors. eta vs tors. theta energy: -210.875 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2146.508550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.508550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.138529 (E_RNA) where: Base-Base interactions energy: -1482.963 where: short stacking energy: -600.708 Base-Backbone interact. energy: -2.659 local terms energy: -664.516710 where: bonds (distance) C4'-P energy: -112.079 bonds (distance) P-C4' energy: -120.146 flat angles C4'-P-C4' energy: -147.592 flat angles P-C4'-P energy: -85.057 tors. eta vs tors. theta energy: -199.643 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2092.261186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.261186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.612770 (E_RNA) where: Base-Base interactions energy: -1448.728 where: short stacking energy: -606.505 Base-Backbone interact. energy: 0.355 local terms energy: -647.239978 where: bonds (distance) C4'-P energy: -117.144 bonds (distance) P-C4' energy: -117.090 flat angles C4'-P-C4' energy: -136.722 flat angles P-C4'-P energy: -83.295 tors. eta vs tors. theta energy: -192.988 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1973.458927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.458927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.287691 (E_RNA) where: Base-Base interactions energy: -1362.328 where: short stacking energy: -574.392 Base-Backbone interact. energy: 1.429 local terms energy: -622.388442 where: bonds (distance) C4'-P energy: -109.596 bonds (distance) P-C4' energy: -115.566 flat angles C4'-P-C4' energy: -130.273 flat angles P-C4'-P energy: -88.932 tors. eta vs tors. theta energy: -178.021 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1937.007792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.007792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.142228 (E_RNA) where: Base-Base interactions energy: -1319.117 where: short stacking energy: -553.981 Base-Backbone interact. energy: 2.425 local terms energy: -623.449505 where: bonds (distance) C4'-P energy: -126.702 bonds (distance) P-C4' energy: -119.366 flat angles C4'-P-C4' energy: -121.944 flat angles P-C4'-P energy: -70.082 tors. eta vs tors. theta energy: -185.356 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1766.946798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.946798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.270766 (E_RNA) where: Base-Base interactions energy: -1233.910 where: short stacking energy: -517.616 Base-Backbone interact. energy: -1.953 local terms energy: -534.407973 where: bonds (distance) C4'-P energy: -95.782 bonds (distance) P-C4' energy: -103.468 flat angles C4'-P-C4' energy: -119.953 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -163.524 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1676.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.067407 (E_RNA) where: Base-Base interactions energy: -1164.766 where: short stacking energy: -454.900 Base-Backbone interact. energy: 2.920 local terms energy: -519.220986 where: bonds (distance) C4'-P energy: -94.990 bonds (distance) P-C4' energy: -95.560 flat angles C4'-P-C4' energy: -117.888 flat angles P-C4'-P energy: -77.351 tors. eta vs tors. theta energy: -133.431 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1587.677271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.677271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.927080 (E_RNA) where: Base-Base interactions energy: -1097.481 where: short stacking energy: -435.017 Base-Backbone interact. energy: -2.590 local terms energy: -490.855873 where: bonds (distance) C4'-P energy: -106.079 bonds (distance) P-C4' energy: -80.449 flat angles C4'-P-C4' energy: -99.349 flat angles P-C4'-P energy: -84.615 tors. eta vs tors. theta energy: -120.364 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1477.952848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.952848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.618641 (E_RNA) where: Base-Base interactions energy: -1022.746 where: short stacking energy: -397.077 Base-Backbone interact. energy: -1.638 local terms energy: -459.234326 where: bonds (distance) C4'-P energy: -103.226 bonds (distance) P-C4' energy: -90.325 flat angles C4'-P-C4' energy: -92.022 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -121.343 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2292.180847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.180847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.218071 (E_RNA) where: Base-Base interactions energy: -1568.833 where: short stacking energy: -649.121 Base-Backbone interact. energy: -1.972 local terms energy: -723.412918 where: bonds (distance) C4'-P energy: -126.691 bonds (distance) P-C4' energy: -134.001 flat angles C4'-P-C4' energy: -147.202 flat angles P-C4'-P energy: -105.874 tors. eta vs tors. theta energy: -209.644 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2228.253521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.253521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.543563 (E_RNA) where: Base-Base interactions energy: -1558.349 where: short stacking energy: -653.581 Base-Backbone interact. energy: -0.593 local terms energy: -672.601602 where: bonds (distance) C4'-P energy: -113.826 bonds (distance) P-C4' energy: -133.146 flat angles C4'-P-C4' energy: -124.472 flat angles P-C4'-P energy: -94.707 tors. eta vs tors. theta energy: -206.450 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2175.881869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.881869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.498488 (E_RNA) where: Base-Base interactions energy: -1512.086 where: short stacking energy: -614.016 Base-Backbone interact. energy: -1.256 local terms energy: -665.156305 where: bonds (distance) C4'-P energy: -119.854 bonds (distance) P-C4' energy: -113.179 flat angles C4'-P-C4' energy: -136.411 flat angles P-C4'-P energy: -88.326 tors. eta vs tors. theta energy: -207.387 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2094.421638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.421638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.521314 (E_RNA) where: Base-Base interactions energy: -1450.683 where: short stacking energy: -599.495 Base-Backbone interact. energy: -2.692 local terms energy: -643.146163 where: bonds (distance) C4'-P energy: -99.588 bonds (distance) P-C4' energy: -121.814 flat angles C4'-P-C4' energy: -138.777 flat angles P-C4'-P energy: -78.774 tors. eta vs tors. theta energy: -204.193 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1993.408533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.408533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.603770 (E_RNA) where: Base-Base interactions energy: -1367.510 where: short stacking energy: -570.439 Base-Backbone interact. energy: 2.174 local terms energy: -635.267896 where: bonds (distance) C4'-P energy: -120.621 bonds (distance) P-C4' energy: -116.109 flat angles C4'-P-C4' energy: -130.480 flat angles P-C4'-P energy: -89.515 tors. eta vs tors. theta energy: -178.543 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1986.288607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.288607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.939040 (E_RNA) where: Base-Base interactions energy: -1361.061 where: short stacking energy: -571.789 Base-Backbone interact. energy: 4.156 local terms energy: -632.033604 where: bonds (distance) C4'-P energy: -113.630 bonds (distance) P-C4' energy: -113.062 flat angles C4'-P-C4' energy: -134.987 flat angles P-C4'-P energy: -75.804 tors. eta vs tors. theta energy: -194.552 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1811.270895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.270895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.386128 (E_RNA) where: Base-Base interactions energy: -1244.443 where: short stacking energy: -530.419 Base-Backbone interact. energy: -2.910 local terms energy: -568.032915 where: bonds (distance) C4'-P energy: -79.643 bonds (distance) P-C4' energy: -105.171 flat angles C4'-P-C4' energy: -135.095 flat angles P-C4'-P energy: -86.979 tors. eta vs tors. theta energy: -161.144 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1660.063276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.063276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.103652 (E_RNA) where: Base-Base interactions energy: -1140.405 where: short stacking energy: -451.069 Base-Backbone interact. energy: -2.086 local terms energy: -521.612590 where: bonds (distance) C4'-P energy: -92.803 bonds (distance) P-C4' energy: -110.864 flat angles C4'-P-C4' energy: -116.438 flat angles P-C4'-P energy: -61.753 tors. eta vs tors. theta energy: -139.755 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1548.534948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.534948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.342218 (E_RNA) where: Base-Base interactions energy: -1075.956 where: short stacking energy: -441.671 Base-Backbone interact. energy: 1.671 local terms energy: -481.057214 where: bonds (distance) C4'-P energy: -83.589 bonds (distance) P-C4' energy: -107.733 flat angles C4'-P-C4' energy: -103.075 flat angles P-C4'-P energy: -61.991 tors. eta vs tors. theta energy: -124.669 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1499.984949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.984949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.843912 (E_RNA) where: Base-Base interactions energy: -1039.396 where: short stacking energy: -439.987 Base-Backbone interact. energy: 1.663 local terms energy: -469.110874 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -87.670 flat angles C4'-P-C4' energy: -110.664 flat angles P-C4'-P energy: -67.575 tors. eta vs tors. theta energy: -122.173 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2278.625087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.625087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.947836 (E_RNA) where: Base-Base interactions energy: -1565.731 where: short stacking energy: -641.697 Base-Backbone interact. energy: -3.917 local terms energy: -710.299712 where: bonds (distance) C4'-P energy: -126.507 bonds (distance) P-C4' energy: -126.132 flat angles C4'-P-C4' energy: -148.925 flat angles P-C4'-P energy: -102.572 tors. eta vs tors. theta energy: -206.163 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2233.986172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.986172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.994362 (E_RNA) where: Base-Base interactions energy: -1545.242 where: short stacking energy: -630.608 Base-Backbone interact. energy: -2.662 local terms energy: -690.090311 where: bonds (distance) C4'-P energy: -122.318 bonds (distance) P-C4' energy: -124.409 flat angles C4'-P-C4' energy: -128.824 flat angles P-C4'-P energy: -108.947 tors. eta vs tors. theta energy: -205.592 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: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2149.677932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.677932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.881827 (E_RNA) where: Base-Base interactions energy: -1478.987 where: short stacking energy: -604.920 Base-Backbone interact. energy: -2.229 local terms energy: -672.666321 where: bonds (distance) C4'-P energy: -114.561 bonds (distance) P-C4' energy: -123.773 flat angles C4'-P-C4' energy: -139.278 flat angles P-C4'-P energy: -93.621 tors. eta vs tors. theta energy: -201.433 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2096.811733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.811733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.300823 (E_RNA) where: Base-Base interactions energy: -1461.464 where: short stacking energy: -622.950 Base-Backbone interact. energy: -2.999 local terms energy: -634.837463 where: bonds (distance) C4'-P energy: -113.162 bonds (distance) P-C4' energy: -102.351 flat angles C4'-P-C4' energy: -138.352 flat angles P-C4'-P energy: -92.732 tors. eta vs tors. theta energy: -188.240 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1977.926144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.926144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.608390 (E_RNA) where: Base-Base interactions energy: -1358.733 where: short stacking energy: -545.055 Base-Backbone interact. energy: -0.137 local terms energy: -622.738227 where: bonds (distance) C4'-P energy: -118.196 bonds (distance) P-C4' energy: -113.858 flat angles C4'-P-C4' energy: -130.152 flat angles P-C4'-P energy: -92.065 tors. eta vs tors. theta energy: -168.467 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1944.586492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.586492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.845301 (E_RNA) where: Base-Base interactions energy: -1334.222 where: short stacking energy: -568.366 Base-Backbone interact. energy: -3.608 local terms energy: -611.015108 where: bonds (distance) C4'-P energy: -100.481 bonds (distance) P-C4' energy: -109.598 flat angles C4'-P-C4' energy: -132.293 flat angles P-C4'-P energy: -88.461 tors. eta vs tors. theta energy: -180.182 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1792.869724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.869724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.530502 (E_RNA) where: Base-Base interactions energy: -1205.356 where: short stacking energy: -508.369 Base-Backbone interact. energy: -1.060 local terms energy: -592.114186 where: bonds (distance) C4'-P energy: -104.787 bonds (distance) P-C4' energy: -112.699 flat angles C4'-P-C4' energy: -119.523 flat angles P-C4'-P energy: -86.187 tors. eta vs tors. theta energy: -168.919 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1622.873068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.873068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.858678 (E_RNA) where: Base-Base interactions energy: -1137.699 where: short stacking energy: -451.584 Base-Backbone interact. energy: -1.452 local terms energy: -486.707169 where: bonds (distance) C4'-P energy: -96.328 bonds (distance) P-C4' energy: -104.287 flat angles C4'-P-C4' energy: -110.247 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -133.171 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1599.195296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.195296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.882495 (E_RNA) where: Base-Base interactions energy: -1146.247 where: short stacking energy: -470.287 Base-Backbone interact. energy: 8.494 local terms energy: -466.128949 where: bonds (distance) C4'-P energy: -84.188 bonds (distance) P-C4' energy: -89.318 flat angles C4'-P-C4' energy: -100.173 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -140.397 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1482.915561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.915561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.723161 (E_RNA) where: Base-Base interactions energy: -1037.905 where: short stacking energy: -435.263 Base-Backbone interact. energy: -0.686 local terms energy: -450.131878 where: bonds (distance) C4'-P energy: -81.042 bonds (distance) P-C4' energy: -86.203 flat angles C4'-P-C4' energy: -104.361 flat angles P-C4'-P energy: -66.909 tors. eta vs tors. theta energy: -111.617 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2277.567874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.567874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.689193 (E_RNA) where: Base-Base interactions energy: -1565.004 where: short stacking energy: -653.750 Base-Backbone interact. energy: -1.657 local terms energy: -715.028429 where: bonds (distance) C4'-P energy: -127.986 bonds (distance) P-C4' energy: -127.901 flat angles C4'-P-C4' energy: -153.351 flat angles P-C4'-P energy: -100.990 tors. eta vs tors. theta energy: -204.801 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2242.445244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.445244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.475739 (E_RNA) where: Base-Base interactions energy: -1558.555 where: short stacking energy: -660.546 Base-Backbone interact. energy: -2.041 local terms energy: -683.880037 where: bonds (distance) C4'-P energy: -115.296 bonds (distance) P-C4' energy: -125.086 flat angles C4'-P-C4' energy: -140.823 flat angles P-C4'-P energy: -91.545 tors. eta vs tors. theta energy: -211.131 Dist. restrs. and SS energy: 2.030 (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: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2148.903329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.903329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.114713 (E_RNA) where: Base-Base interactions energy: -1506.710 where: short stacking energy: -617.267 Base-Backbone interact. energy: -2.587 local terms energy: -641.818571 where: bonds (distance) C4'-P energy: -105.178 bonds (distance) P-C4' energy: -112.046 flat angles C4'-P-C4' energy: -143.044 flat angles P-C4'-P energy: -89.176 tors. eta vs tors. theta energy: -192.376 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2103.368515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.368515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.632242 (E_RNA) where: Base-Base interactions energy: -1447.059 where: short stacking energy: -607.309 Base-Backbone interact. energy: 0.816 local terms energy: -659.389320 where: bonds (distance) C4'-P energy: -104.806 bonds (distance) P-C4' energy: -121.969 flat angles C4'-P-C4' energy: -147.199 flat angles P-C4'-P energy: -93.043 tors. eta vs tors. theta energy: -192.373 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2033.207196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.207196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.791508 (E_RNA) where: Base-Base interactions energy: -1420.513 where: short stacking energy: -580.731 Base-Backbone interact. energy: -1.515 local terms energy: -614.763734 where: bonds (distance) C4'-P energy: -104.276 bonds (distance) P-C4' energy: -97.663 flat angles C4'-P-C4' energy: -131.735 flat angles P-C4'-P energy: -90.974 tors. eta vs tors. theta energy: -190.116 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1905.974691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.974691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.340737 (E_RNA) where: Base-Base interactions energy: -1339.587 where: short stacking energy: -548.687 Base-Backbone interact. energy: -3.043 local terms energy: -569.710883 where: bonds (distance) C4'-P energy: -97.366 bonds (distance) P-C4' energy: -96.703 flat angles C4'-P-C4' energy: -130.240 flat angles P-C4'-P energy: -85.991 tors. eta vs tors. theta energy: -159.412 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1747.606747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.606747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.275948 (E_RNA) where: Base-Base interactions energy: -1206.737 where: short stacking energy: -509.792 Base-Backbone interact. energy: 0.055 local terms energy: -543.593591 where: bonds (distance) C4'-P energy: -72.600 bonds (distance) P-C4' energy: -110.648 flat angles C4'-P-C4' energy: -115.007 flat angles P-C4'-P energy: -75.641 tors. eta vs tors. theta energy: -169.698 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1669.833088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.833088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.922196 (E_RNA) where: Base-Base interactions energy: -1142.814 where: short stacking energy: -473.214 Base-Backbone interact. energy: -0.860 local terms energy: -529.248844 where: bonds (distance) C4'-P energy: -119.425 bonds (distance) P-C4' energy: -103.910 flat angles C4'-P-C4' energy: -107.905 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -130.269 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1581.086306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.086306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.882090 (E_RNA) where: Base-Base interactions energy: -1088.355 where: short stacking energy: -440.164 Base-Backbone interact. energy: -0.437 local terms energy: -497.089786 where: bonds (distance) C4'-P energy: -90.664 bonds (distance) P-C4' energy: -92.787 flat angles C4'-P-C4' energy: -112.921 flat angles P-C4'-P energy: -76.641 tors. eta vs tors. theta energy: -124.077 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1411.108210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.108210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.616565 (E_RNA) where: Base-Base interactions energy: -969.127 where: short stacking energy: -389.437 Base-Backbone interact. energy: 1.822 local terms energy: -450.311432 where: bonds (distance) C4'-P energy: -95.815 bonds (distance) P-C4' energy: -92.841 flat angles C4'-P-C4' energy: -101.682 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -102.529 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2265.347341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.347341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.771504 (E_RNA) where: Base-Base interactions energy: -1562.191 where: short stacking energy: -648.021 Base-Backbone interact. energy: -1.378 local terms energy: -704.201832 where: bonds (distance) C4'-P energy: -127.987 bonds (distance) P-C4' energy: -124.351 flat angles C4'-P-C4' energy: -136.027 flat angles P-C4'-P energy: -105.041 tors. eta vs tors. theta energy: -210.796 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2241.731640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.731640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.845584 (E_RNA) where: Base-Base interactions energy: -1554.336 where: short stacking energy: -653.619 Base-Backbone interact. energy: -0.453 local terms energy: -690.056642 where: bonds (distance) C4'-P energy: -127.244 bonds (distance) P-C4' energy: -111.702 flat angles C4'-P-C4' energy: -146.255 flat angles P-C4'-P energy: -96.472 tors. eta vs tors. theta energy: -208.383 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2135.581218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.581218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.277470 (E_RNA) where: Base-Base interactions energy: -1469.813 where: short stacking energy: -626.042 Base-Backbone interact. energy: 3.401 local terms energy: -671.865238 where: bonds (distance) C4'-P energy: -125.869 bonds (distance) P-C4' energy: -123.328 flat angles C4'-P-C4' energy: -139.764 flat angles P-C4'-P energy: -91.628 tors. eta vs tors. theta energy: -191.276 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2090.226937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.226937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.391194 (E_RNA) where: Base-Base interactions energy: -1437.983 where: short stacking energy: -593.916 Base-Backbone interact. energy: -0.894 local terms energy: -655.514319 where: bonds (distance) C4'-P energy: -118.639 bonds (distance) P-C4' energy: -126.679 flat angles C4'-P-C4' energy: -133.021 flat angles P-C4'-P energy: -81.654 tors. eta vs tors. theta energy: -195.522 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2052.111753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.111753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.782051 (E_RNA) where: Base-Base interactions energy: -1447.404 where: short stacking energy: -588.422 Base-Backbone interact. energy: -3.105 local terms energy: -604.273335 where: bonds (distance) C4'-P energy: -101.412 bonds (distance) P-C4' energy: -100.610 flat angles C4'-P-C4' energy: -119.636 flat angles P-C4'-P energy: -87.778 tors. eta vs tors. theta energy: -194.837 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1878.844110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.844110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.760702 (E_RNA) where: Base-Base interactions energy: -1299.271 where: short stacking energy: -533.202 Base-Backbone interact. energy: 1.056 local terms energy: -584.545226 where: bonds (distance) C4'-P energy: -104.081 bonds (distance) P-C4' energy: -117.456 flat angles C4'-P-C4' energy: -130.916 flat angles P-C4'-P energy: -73.437 tors. eta vs tors. theta energy: -158.655 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1794.128204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.128204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.923044 (E_RNA) where: Base-Base interactions energy: -1233.170 where: short stacking energy: -526.299 Base-Backbone interact. energy: 2.498 local terms energy: -568.251425 where: bonds (distance) C4'-P energy: -103.772 bonds (distance) P-C4' energy: -89.285 flat angles C4'-P-C4' energy: -126.407 flat angles P-C4'-P energy: -79.290 tors. eta vs tors. theta energy: -169.498 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1696.638956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.638956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.017393 (E_RNA) where: Base-Base interactions energy: -1160.471 where: short stacking energy: -488.208 Base-Backbone interact. energy: -0.066 local terms energy: -540.481039 where: bonds (distance) C4'-P energy: -101.649 bonds (distance) P-C4' energy: -99.739 flat angles C4'-P-C4' energy: -109.610 flat angles P-C4'-P energy: -81.604 tors. eta vs tors. theta energy: -147.879 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1581.306915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.306915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.048517 (E_RNA) where: Base-Base interactions energy: -1093.943 where: short stacking energy: -446.764 Base-Backbone interact. energy: -3.324 local terms energy: -486.781105 where: bonds (distance) C4'-P energy: -94.240 bonds (distance) P-C4' energy: -86.614 flat angles C4'-P-C4' energy: -105.911 flat angles P-C4'-P energy: -58.255 tors. eta vs tors. theta energy: -141.762 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1463.568556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.568556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.173059 (E_RNA) where: Base-Base interactions energy: -1010.899 where: short stacking energy: -416.043 Base-Backbone interact. energy: 2.941 local terms energy: -462.215052 where: bonds (distance) C4'-P energy: -90.075 bonds (distance) P-C4' energy: -79.283 flat angles C4'-P-C4' energy: -102.989 flat angles P-C4'-P energy: -67.788 tors. eta vs tors. theta energy: -122.080 Dist. restrs. and SS energy: 6.605 (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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2260.799570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.799570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.456814 (E_RNA) where: Base-Base interactions energy: -1558.977 where: short stacking energy: -646.676 Base-Backbone interact. energy: 0.307 local terms energy: -703.786558 where: bonds (distance) C4'-P energy: -134.531 bonds (distance) P-C4' energy: -113.167 flat angles C4'-P-C4' energy: -141.727 flat angles P-C4'-P energy: -102.602 tors. eta vs tors. theta energy: -211.758 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2228.572842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.572842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.686022 (E_RNA) where: Base-Base interactions energy: -1526.100 where: short stacking energy: -625.583 Base-Backbone interact. energy: -1.792 local terms energy: -703.793747 where: bonds (distance) C4'-P energy: -126.794 bonds (distance) P-C4' energy: -121.482 flat angles C4'-P-C4' energy: -138.113 flat angles P-C4'-P energy: -103.289 tors. eta vs tors. theta energy: -214.116 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2144.454123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.454123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.062035 (E_RNA) where: Base-Base interactions energy: -1505.571 where: short stacking energy: -630.761 Base-Backbone interact. energy: -4.248 local terms energy: -637.243060 where: bonds (distance) C4'-P energy: -101.669 bonds (distance) P-C4' energy: -116.846 flat angles C4'-P-C4' energy: -125.535 flat angles P-C4'-P energy: -90.625 tors. eta vs tors. theta energy: -202.568 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2102.021815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.021815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.163239 (E_RNA) where: Base-Base interactions energy: -1444.738 where: short stacking energy: -618.399 Base-Backbone interact. energy: -1.277 local terms energy: -658.148435 where: bonds (distance) C4'-P energy: -104.397 bonds (distance) P-C4' energy: -116.940 flat angles C4'-P-C4' energy: -141.454 flat angles P-C4'-P energy: -87.241 tors. eta vs tors. theta energy: -208.116 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2073.130815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.130815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.371033 (E_RNA) where: Base-Base interactions energy: -1449.902 where: short stacking energy: -588.014 Base-Backbone interact. energy: 1.180 local terms energy: -628.649512 where: bonds (distance) C4'-P energy: -97.876 bonds (distance) P-C4' energy: -111.018 flat angles C4'-P-C4' energy: -131.420 flat angles P-C4'-P energy: -92.998 tors. eta vs tors. theta energy: -195.337 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1896.476934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.476934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.286249 (E_RNA) where: Base-Base interactions energy: -1314.104 where: short stacking energy: -567.446 Base-Backbone interact. energy: -0.940 local terms energy: -586.242562 where: bonds (distance) C4'-P energy: -105.849 bonds (distance) P-C4' energy: -101.327 flat angles C4'-P-C4' energy: -127.293 flat angles P-C4'-P energy: -79.498 tors. eta vs tors. theta energy: -172.275 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1764.481525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.481525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.264225 (E_RNA) where: Base-Base interactions energy: -1233.395 where: short stacking energy: -507.089 Base-Backbone interact. energy: 4.240 local terms energy: -537.109103 where: bonds (distance) C4'-P energy: -93.314 bonds (distance) P-C4' energy: -101.903 flat angles C4'-P-C4' energy: -117.865 flat angles P-C4'-P energy: -83.009 tors. eta vs tors. theta energy: -141.019 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1694.192790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.192790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.311354 (E_RNA) where: Base-Base interactions energy: -1140.399 where: short stacking energy: -452.935 Base-Backbone interact. energy: -2.087 local terms energy: -556.825298 where: bonds (distance) C4'-P energy: -106.586 bonds (distance) P-C4' energy: -105.612 flat angles C4'-P-C4' energy: -110.802 flat angles P-C4'-P energy: -84.374 tors. eta vs tors. theta energy: -149.451 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1600.461721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.461721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.604310 (E_RNA) where: Base-Base interactions energy: -1113.893 where: short stacking energy: -471.439 Base-Backbone interact. energy: -1.052 local terms energy: -489.660110 where: bonds (distance) C4'-P energy: -96.274 bonds (distance) P-C4' energy: -91.559 flat angles C4'-P-C4' energy: -104.107 flat angles P-C4'-P energy: -54.443 tors. eta vs tors. theta energy: -143.277 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1448.579387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.579387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.749906 (E_RNA) where: Base-Base interactions energy: -1004.749 where: short stacking energy: -414.497 Base-Backbone interact. energy: -0.520 local terms energy: -452.480816 where: bonds (distance) C4'-P energy: -97.858 bonds (distance) P-C4' energy: -84.716 flat angles C4'-P-C4' energy: -109.695 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -100.694 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2277.187093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.187093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.603865 (E_RNA) where: Base-Base interactions energy: -1565.983 where: short stacking energy: -641.294 Base-Backbone interact. energy: -1.784 local terms energy: -711.837751 where: bonds (distance) C4'-P energy: -111.499 bonds (distance) P-C4' energy: -116.925 flat angles C4'-P-C4' energy: -146.389 flat angles P-C4'-P energy: -115.502 tors. eta vs tors. theta energy: -221.522 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2233.164845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.164845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.977234 (E_RNA) where: Base-Base interactions energy: -1554.816 where: short stacking energy: -655.379 Base-Backbone interact. energy: -1.600 local terms energy: -680.561458 where: bonds (distance) C4'-P energy: -116.993 bonds (distance) P-C4' energy: -106.454 flat angles C4'-P-C4' energy: -150.812 flat angles P-C4'-P energy: -91.425 tors. eta vs tors. theta energy: -214.878 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2127.735311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.735311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.614428 (E_RNA) where: Base-Base interactions energy: -1470.535 where: short stacking energy: -599.455 Base-Backbone interact. energy: 1.369 local terms energy: -660.448213 where: bonds (distance) C4'-P energy: -116.450 bonds (distance) P-C4' energy: -118.626 flat angles C4'-P-C4' energy: -134.488 flat angles P-C4'-P energy: -85.109 tors. eta vs tors. theta energy: -205.775 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2101.046416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.046416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.414988 (E_RNA) where: Base-Base interactions energy: -1438.425 where: short stacking energy: -603.124 Base-Backbone interact. energy: -1.675 local terms energy: -663.314844 where: bonds (distance) C4'-P energy: -112.190 bonds (distance) P-C4' energy: -118.952 flat angles C4'-P-C4' energy: -144.781 flat angles P-C4'-P energy: -91.261 tors. eta vs tors. theta energy: -196.131 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2022.338016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.338016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.576362 (E_RNA) where: Base-Base interactions energy: -1402.675 where: short stacking energy: -579.088 Base-Backbone interact. energy: -2.813 local terms energy: -620.088098 where: bonds (distance) C4'-P energy: -100.752 bonds (distance) P-C4' energy: -111.830 flat angles C4'-P-C4' energy: -137.941 flat angles P-C4'-P energy: -84.214 tors. eta vs tors. theta energy: -185.351 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1905.901685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.901685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.168145 (E_RNA) where: Base-Base interactions energy: -1317.741 where: short stacking energy: -539.268 Base-Backbone interact. energy: 0.802 local terms energy: -593.229859 where: bonds (distance) C4'-P energy: -108.161 bonds (distance) P-C4' energy: -105.937 flat angles C4'-P-C4' energy: -128.156 flat angles P-C4'-P energy: -79.463 tors. eta vs tors. theta energy: -171.514 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1762.195172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.195172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.977219 (E_RNA) where: Base-Base interactions energy: -1189.798 where: short stacking energy: -504.149 Base-Backbone interact. energy: 0.987 local terms energy: -577.166317 where: bonds (distance) C4'-P energy: -95.888 bonds (distance) P-C4' energy: -114.492 flat angles C4'-P-C4' energy: -128.299 flat angles P-C4'-P energy: -76.500 tors. eta vs tors. theta energy: -161.987 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1684.601192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.601192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.722718 (E_RNA) where: Base-Base interactions energy: -1158.705 where: short stacking energy: -482.254 Base-Backbone interact. energy: -3.248 local terms energy: -533.769961 where: bonds (distance) C4'-P energy: -96.174 bonds (distance) P-C4' energy: -96.678 flat angles C4'-P-C4' energy: -116.370 flat angles P-C4'-P energy: -72.254 tors. eta vs tors. theta energy: -152.294 Dist. restrs. and SS energy: 11.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1602.151370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.151370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.714459 (E_RNA) where: Base-Base interactions energy: -1064.872 where: short stacking energy: -445.162 Base-Backbone interact. energy: -3.531 local terms energy: -537.311336 where: bonds (distance) C4'-P energy: -97.647 bonds (distance) P-C4' energy: -120.012 flat angles C4'-P-C4' energy: -133.014 flat angles P-C4'-P energy: -58.621 tors. eta vs tors. theta energy: -128.018 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1435.160145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.160145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.910110 (E_RNA) where: Base-Base interactions energy: -969.984 where: short stacking energy: -398.284 Base-Backbone interact. energy: -0.819 local terms energy: -474.107650 where: bonds (distance) C4'-P energy: -86.716 bonds (distance) P-C4' energy: -109.938 flat angles C4'-P-C4' energy: -101.787 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -117.492 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2272.348489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.348489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.070195 (E_RNA) where: Base-Base interactions energy: -1560.575 where: short stacking energy: -660.672 Base-Backbone interact. energy: -0.518 local terms energy: -712.977420 where: bonds (distance) C4'-P energy: -128.061 bonds (distance) P-C4' energy: -124.782 flat angles C4'-P-C4' energy: -145.679 flat angles P-C4'-P energy: -100.256 tors. eta vs tors. theta energy: -214.199 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2205.668293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.668293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.566029 (E_RNA) where: Base-Base interactions energy: -1533.447 where: short stacking energy: -641.030 Base-Backbone interact. energy: -1.548 local terms energy: -673.570394 where: bonds (distance) C4'-P energy: -118.543 bonds (distance) P-C4' energy: -126.272 flat angles C4'-P-C4' energy: -137.300 flat angles P-C4'-P energy: -89.983 tors. eta vs tors. theta energy: -201.472 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2141.743511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.743511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.413795 (E_RNA) where: Base-Base interactions energy: -1491.015 where: short stacking energy: -615.768 Base-Backbone interact. energy: -1.650 local terms energy: -651.748799 where: bonds (distance) C4'-P energy: -110.077 bonds (distance) P-C4' energy: -104.664 flat angles C4'-P-C4' energy: -140.610 flat angles P-C4'-P energy: -98.073 tors. eta vs tors. theta energy: -198.324 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2067.736958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.736958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.712534 (E_RNA) where: Base-Base interactions energy: -1431.672 where: short stacking energy: -563.156 Base-Backbone interact. energy: -0.714 local terms energy: -637.326131 where: bonds (distance) C4'-P energy: -107.314 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -122.608 flat angles P-C4'-P energy: -101.199 tors. eta vs tors. theta energy: -185.306 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2036.007171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.007171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.202772 (E_RNA) where: Base-Base interactions energy: -1416.795 where: short stacking energy: -605.514 Base-Backbone interact. energy: -0.638 local terms energy: -620.769869 where: bonds (distance) C4'-P energy: -111.577 bonds (distance) P-C4' energy: -106.020 flat angles C4'-P-C4' energy: -137.562 flat angles P-C4'-P energy: -78.554 tors. eta vs tors. theta energy: -187.057 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1917.315679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.315679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.742912 (E_RNA) where: Base-Base interactions energy: -1338.676 where: short stacking energy: -537.123 Base-Backbone interact. energy: 4.516 local terms energy: -587.582912 where: bonds (distance) C4'-P energy: -100.938 bonds (distance) P-C4' energy: -97.323 flat angles C4'-P-C4' energy: -134.776 flat angles P-C4'-P energy: -80.654 tors. eta vs tors. theta energy: -173.891 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1740.449218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.449218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.169881 (E_RNA) where: Base-Base interactions energy: -1189.500 where: short stacking energy: -491.375 Base-Backbone interact. energy: -5.908 local terms energy: -549.762050 where: bonds (distance) C4'-P energy: -106.480 bonds (distance) P-C4' energy: -97.892 flat angles C4'-P-C4' energy: -125.010 flat angles P-C4'-P energy: -82.073 tors. eta vs tors. theta energy: -138.306 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1688.307520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.307520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.242737 (E_RNA) where: Base-Base interactions energy: -1157.119 where: short stacking energy: -478.130 Base-Backbone interact. energy: -2.956 local terms energy: -536.167609 where: bonds (distance) C4'-P energy: -92.601 bonds (distance) P-C4' energy: -99.581 flat angles C4'-P-C4' energy: -125.672 flat angles P-C4'-P energy: -74.936 tors. eta vs tors. theta energy: -143.377 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1550.335482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.335482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.922012 (E_RNA) where: Base-Base interactions energy: -1024.220 where: short stacking energy: -438.322 Base-Backbone interact. energy: -3.063 local terms energy: -529.639124 where: bonds (distance) C4'-P energy: -108.239 bonds (distance) P-C4' energy: -116.934 flat angles C4'-P-C4' energy: -118.339 flat angles P-C4'-P energy: -61.390 tors. eta vs tors. theta energy: -124.737 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1475.116203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.116203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.305449 (E_RNA) where: Base-Base interactions energy: -1007.405 where: short stacking energy: -419.695 Base-Backbone interact. energy: -2.346 local terms energy: -479.554765 where: bonds (distance) C4'-P energy: -97.315 bonds (distance) P-C4' energy: -93.998 flat angles C4'-P-C4' energy: -98.202 flat angles P-C4'-P energy: -64.666 tors. eta vs tors. theta energy: -125.373 Dist. restrs. and SS energy: 14.189 (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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2275.382007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.382007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.340823 (E_RNA) where: Base-Base interactions energy: -1585.033 where: short stacking energy: -656.948 Base-Backbone interact. energy: -3.157 local terms energy: -689.150681 where: bonds (distance) C4'-P energy: -114.387 bonds (distance) P-C4' energy: -124.512 flat angles C4'-P-C4' energy: -143.598 flat angles P-C4'-P energy: -95.394 tors. eta vs tors. theta energy: -211.260 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2233.280028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.280028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.299430 (E_RNA) where: Base-Base interactions energy: -1551.871 where: short stacking energy: -637.798 Base-Backbone interact. energy: -2.450 local terms energy: -681.979082 where: bonds (distance) C4'-P energy: -119.449 bonds (distance) P-C4' energy: -119.681 flat angles C4'-P-C4' energy: -144.015 flat angles P-C4'-P energy: -94.180 tors. eta vs tors. theta energy: -204.654 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2152.777786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.777786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.715814 (E_RNA) where: Base-Base interactions energy: -1506.311 where: short stacking energy: -633.369 Base-Backbone interact. energy: -1.867 local terms energy: -649.538335 where: bonds (distance) C4'-P energy: -112.806 bonds (distance) P-C4' energy: -120.537 flat angles C4'-P-C4' energy: -123.856 flat angles P-C4'-P energy: -91.631 tors. eta vs tors. theta energy: -200.708 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2100.837931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.837931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.189688 (E_RNA) where: Base-Base interactions energy: -1441.039 where: short stacking energy: -621.636 Base-Backbone interact. energy: -1.962 local terms energy: -660.188396 where: bonds (distance) C4'-P energy: -120.966 bonds (distance) P-C4' energy: -109.715 flat angles C4'-P-C4' energy: -139.162 flat angles P-C4'-P energy: -83.324 tors. eta vs tors. theta energy: -207.021 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2030.038583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.038583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.476802 (E_RNA) where: Base-Base interactions energy: -1396.602 where: short stacking energy: -591.213 Base-Backbone interact. energy: -1.555 local terms energy: -634.320084 where: bonds (distance) C4'-P energy: -111.419 bonds (distance) P-C4' energy: -120.622 flat angles C4'-P-C4' energy: -128.786 flat angles P-C4'-P energy: -83.888 tors. eta vs tors. theta energy: -189.604 Dist. restrs. and SS energy: 2.438 (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: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1806.682741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.682741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.236419 (E_RNA) where: Base-Base interactions energy: -1234.138 where: short stacking energy: -532.942 Base-Backbone interact. energy: -2.555 local terms energy: -574.543238 where: bonds (distance) C4'-P energy: -100.118 bonds (distance) P-C4' energy: -116.524 flat angles C4'-P-C4' energy: -118.823 flat angles P-C4'-P energy: -71.894 tors. eta vs tors. theta energy: -167.184 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1835.059748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.059748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.000746 (E_RNA) where: Base-Base interactions energy: -1258.492 where: short stacking energy: -544.633 Base-Backbone interact. energy: -1.237 local terms energy: -578.271309 where: bonds (distance) C4'-P energy: -93.502 bonds (distance) P-C4' energy: -136.081 flat angles C4'-P-C4' energy: -112.120 flat angles P-C4'-P energy: -77.155 tors. eta vs tors. theta energy: -159.414 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1704.023972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.023972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.252800 (E_RNA) where: Base-Base interactions energy: -1157.016 where: short stacking energy: -476.063 Base-Backbone interact. energy: -1.425 local terms energy: -553.812062 where: bonds (distance) C4'-P energy: -92.064 bonds (distance) P-C4' energy: -125.645 flat angles C4'-P-C4' energy: -109.741 flat angles P-C4'-P energy: -63.737 tors. eta vs tors. theta energy: -162.624 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1581.387621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.387621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.784860 (E_RNA) where: Base-Base interactions energy: -1101.943 where: short stacking energy: -450.125 Base-Backbone interact. energy: 0.488 local terms energy: -482.329955 where: bonds (distance) C4'-P energy: -89.598 bonds (distance) P-C4' energy: -92.713 flat angles C4'-P-C4' energy: -105.498 flat angles P-C4'-P energy: -79.855 tors. eta vs tors. theta energy: -114.666 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1471.314778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.314778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.647018 (E_RNA) where: Base-Base interactions energy: -1023.704 where: short stacking energy: -420.826 Base-Backbone interact. energy: -0.161 local terms energy: -467.781828 where: bonds (distance) C4'-P energy: -91.504 bonds (distance) P-C4' energy: -100.758 flat angles C4'-P-C4' energy: -105.449 flat angles P-C4'-P energy: -51.410 tors. eta vs tors. theta energy: -118.661 Dist. restrs. and SS energy: 20.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2294.147825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.147825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.967535 (E_RNA) where: Base-Base interactions energy: -1586.318 where: short stacking energy: -660.391 Base-Backbone interact. energy: -2.922 local terms energy: -707.727999 where: bonds (distance) C4'-P energy: -126.445 bonds (distance) P-C4' energy: -136.377 flat angles C4'-P-C4' energy: -133.205 flat angles P-C4'-P energy: -94.222 tors. eta vs tors. theta energy: -217.479 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2217.159744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.055364 (E_RNA) where: Base-Base interactions energy: -1521.479 where: short stacking energy: -623.629 Base-Backbone interact. energy: -2.549 local terms energy: -695.027602 where: bonds (distance) C4'-P energy: -131.457 bonds (distance) P-C4' energy: -111.653 flat angles C4'-P-C4' energy: -152.199 flat angles P-C4'-P energy: -99.455 tors. eta vs tors. theta energy: -200.263 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2150.903690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.903690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.995088 (E_RNA) where: Base-Base interactions energy: -1466.161 where: short stacking energy: -639.391 Base-Backbone interact. energy: -0.748 local terms energy: -688.086357 where: bonds (distance) C4'-P energy: -122.801 bonds (distance) P-C4' energy: -123.813 flat angles C4'-P-C4' energy: -141.617 flat angles P-C4'-P energy: -93.322 tors. eta vs tors. theta energy: -206.533 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2121.436486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.436486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.246303 (E_RNA) where: Base-Base interactions energy: -1467.909 where: short stacking energy: -609.136 Base-Backbone interact. energy: 0.777 local terms energy: -656.114215 where: bonds (distance) C4'-P energy: -106.799 bonds (distance) P-C4' energy: -119.422 flat angles C4'-P-C4' energy: -135.133 flat angles P-C4'-P energy: -94.287 tors. eta vs tors. theta energy: -200.473 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2003.673103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.673103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.056503 (E_RNA) where: Base-Base interactions energy: -1406.087 where: short stacking energy: -592.276 Base-Backbone interact. energy: 0.809 local terms energy: -600.778623 where: bonds (distance) C4'-P energy: -100.803 bonds (distance) P-C4' energy: -101.518 flat angles C4'-P-C4' energy: -123.003 flat angles P-C4'-P energy: -87.066 tors. eta vs tors. theta energy: -188.389 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1849.937706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.937706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.938135 (E_RNA) where: Base-Base interactions energy: -1263.774 where: short stacking energy: -539.017 Base-Backbone interact. energy: 0.428 local terms energy: -591.591842 where: bonds (distance) C4'-P energy: -101.691 bonds (distance) P-C4' energy: -117.532 flat angles C4'-P-C4' energy: -125.994 flat angles P-C4'-P energy: -77.150 tors. eta vs tors. theta energy: -169.224 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1794.189254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.189254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.124547 (E_RNA) where: Base-Base interactions energy: -1233.686 where: short stacking energy: -517.309 Base-Backbone interact. energy: -2.761 local terms energy: -562.677632 where: bonds (distance) C4'-P energy: -105.006 bonds (distance) P-C4' energy: -90.697 flat angles C4'-P-C4' energy: -122.367 flat angles P-C4'-P energy: -79.111 tors. eta vs tors. theta energy: -165.496 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1623.119925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.119925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.515835 (E_RNA) where: Base-Base interactions energy: -1110.706 where: short stacking energy: -484.508 Base-Backbone interact. energy: -0.944 local terms energy: -516.866030 where: bonds (distance) C4'-P energy: -101.875 bonds (distance) P-C4' energy: -102.625 flat angles C4'-P-C4' energy: -104.185 flat angles P-C4'-P energy: -69.281 tors. eta vs tors. theta energy: -138.899 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1582.109929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.109929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.672720 (E_RNA) where: Base-Base interactions energy: -1059.686 where: short stacking energy: -427.321 Base-Backbone interact. energy: -2.768 local terms energy: -522.219016 where: bonds (distance) C4'-P energy: -89.342 bonds (distance) P-C4' energy: -122.125 flat angles C4'-P-C4' energy: -118.133 flat angles P-C4'-P energy: -64.695 tors. eta vs tors. theta energy: -127.924 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1449.292579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.292579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.003623 (E_RNA) where: Base-Base interactions energy: -983.775 where: short stacking energy: -397.163 Base-Backbone interact. energy: -0.135 local terms energy: -475.093957 where: bonds (distance) C4'-P energy: -93.075 bonds (distance) P-C4' energy: -104.413 flat angles C4'-P-C4' energy: -101.954 flat angles P-C4'-P energy: -71.571 tors. eta vs tors. theta energy: -104.081 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2293.764420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.764420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.372833 (E_RNA) where: Base-Base interactions energy: -1597.013 where: short stacking energy: -643.742 Base-Backbone interact. energy: -2.396 local terms energy: -695.963385 where: bonds (distance) C4'-P energy: -124.385 bonds (distance) P-C4' energy: -121.484 flat angles C4'-P-C4' energy: -137.880 flat angles P-C4'-P energy: -99.778 tors. eta vs tors. theta energy: -212.436 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2209.901527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.901527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.536902 (E_RNA) where: Base-Base interactions energy: -1549.557 where: short stacking energy: -647.616 Base-Backbone interact. energy: -2.381 local terms energy: -662.599612 where: bonds (distance) C4'-P energy: -114.783 bonds (distance) P-C4' energy: -112.472 flat angles C4'-P-C4' energy: -146.636 flat angles P-C4'-P energy: -83.029 tors. eta vs tors. theta energy: -205.679 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2146.915294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.915294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.708545 (E_RNA) where: Base-Base interactions energy: -1501.870 where: short stacking energy: -593.916 Base-Backbone interact. energy: -1.085 local terms energy: -645.754190 where: bonds (distance) C4'-P energy: -110.322 bonds (distance) P-C4' energy: -116.318 flat angles C4'-P-C4' energy: -143.117 flat angles P-C4'-P energy: -81.448 tors. eta vs tors. theta energy: -194.550 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2078.838731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.838731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.853422 (E_RNA) where: Base-Base interactions energy: -1439.378 where: short stacking energy: -610.458 Base-Backbone interact. energy: -2.701 local terms energy: -638.774850 where: bonds (distance) C4'-P energy: -122.278 bonds (distance) P-C4' energy: -102.400 flat angles C4'-P-C4' energy: -125.044 flat angles P-C4'-P energy: -94.219 tors. eta vs tors. theta energy: -194.834 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2026.401013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.401013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.557642 (E_RNA) where: Base-Base interactions energy: -1413.347 where: short stacking energy: -575.434 Base-Backbone interact. energy: -0.592 local terms energy: -615.619095 where: bonds (distance) C4'-P energy: -102.866 bonds (distance) P-C4' energy: -107.615 flat angles C4'-P-C4' energy: -122.485 flat angles P-C4'-P energy: -90.809 tors. eta vs tors. theta energy: -191.845 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1853.638796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.638796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.619259 (E_RNA) where: Base-Base interactions energy: -1300.789 where: short stacking energy: -525.673 Base-Backbone interact. energy: -1.643 local terms energy: -555.187580 where: bonds (distance) C4'-P energy: -104.717 bonds (distance) P-C4' energy: -95.160 flat angles C4'-P-C4' energy: -115.284 flat angles P-C4'-P energy: -76.156 tors. eta vs tors. theta energy: -163.871 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1743.811819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.811819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.852841 (E_RNA) where: Base-Base interactions energy: -1208.638 where: short stacking energy: -496.718 Base-Backbone interact. energy: 0.396 local terms energy: -540.611121 where: bonds (distance) C4'-P energy: -99.173 bonds (distance) P-C4' energy: -113.431 flat angles C4'-P-C4' energy: -104.959 flat angles P-C4'-P energy: -67.617 tors. eta vs tors. theta energy: -155.432 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1652.902641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.902641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.022352 (E_RNA) where: Base-Base interactions energy: -1147.914 where: short stacking energy: -475.407 Base-Backbone interact. energy: -0.106 local terms energy: -509.002054 where: bonds (distance) C4'-P energy: -113.468 bonds (distance) P-C4' energy: -76.122 flat angles C4'-P-C4' energy: -115.204 flat angles P-C4'-P energy: -73.789 tors. eta vs tors. theta energy: -130.418 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1517.844643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.844643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.058501 (E_RNA) where: Base-Base interactions energy: -1065.328 where: short stacking energy: -422.620 Base-Backbone interact. energy: 2.040 local terms energy: -460.770965 where: bonds (distance) C4'-P energy: -96.090 bonds (distance) P-C4' energy: -76.981 flat angles C4'-P-C4' energy: -108.473 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -121.992 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1495.056031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.056031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.453121 (E_RNA) where: Base-Base interactions energy: -1044.015 where: short stacking energy: -430.424 Base-Backbone interact. energy: 0.888 local terms energy: -459.325786 where: bonds (distance) C4'-P energy: -98.271 bonds (distance) P-C4' energy: -105.679 flat angles C4'-P-C4' energy: -96.969 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -117.186 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: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2288.229578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.229578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.213137 (E_RNA) where: Base-Base interactions energy: -1564.765 where: short stacking energy: -649.062 Base-Backbone interact. energy: -3.784 local terms energy: -722.664392 where: bonds (distance) C4'-P energy: -128.520 bonds (distance) P-C4' energy: -126.652 flat angles C4'-P-C4' energy: -146.675 flat angles P-C4'-P energy: -98.851 tors. eta vs tors. theta energy: -221.967 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2164.428562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.428562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.689684 (E_RNA) where: Base-Base interactions energy: -1481.949 where: short stacking energy: -625.450 Base-Backbone interact. energy: -1.480 local terms energy: -684.261066 where: bonds (distance) C4'-P energy: -127.077 bonds (distance) P-C4' energy: -123.900 flat angles C4'-P-C4' energy: -133.043 flat angles P-C4'-P energy: -95.820 tors. eta vs tors. theta energy: -204.422 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2174.027301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.027301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.769941 (E_RNA) where: Base-Base interactions energy: -1491.084 where: short stacking energy: -627.531 Base-Backbone interact. energy: -1.500 local terms energy: -683.185079 where: bonds (distance) C4'-P energy: -109.671 bonds (distance) P-C4' energy: -129.132 flat angles C4'-P-C4' energy: -149.941 flat angles P-C4'-P energy: -89.651 tors. eta vs tors. theta energy: -204.790 Dist. restrs. and SS energy: 1.743 (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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2126.331587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.331587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.230958 (E_RNA) where: Base-Base interactions energy: -1483.614 where: short stacking energy: -608.623 Base-Backbone interact. energy: -2.652 local terms energy: -641.964715 where: bonds (distance) C4'-P energy: -108.704 bonds (distance) P-C4' energy: -121.607 flat angles C4'-P-C4' energy: -128.039 flat angles P-C4'-P energy: -86.584 tors. eta vs tors. theta energy: -197.031 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2053.994148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.994148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.388970 (E_RNA) where: Base-Base interactions energy: -1415.882 where: short stacking energy: -606.124 Base-Backbone interact. energy: 1.897 local terms energy: -644.403936 where: bonds (distance) C4'-P energy: -117.629 bonds (distance) P-C4' energy: -105.039 flat angles C4'-P-C4' energy: -124.081 flat angles P-C4'-P energy: -101.205 tors. eta vs tors. theta energy: -196.450 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1826.677593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.677593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.958142 (E_RNA) where: Base-Base interactions energy: -1246.339 where: short stacking energy: -510.641 Base-Backbone interact. energy: -1.855 local terms energy: -581.764142 where: bonds (distance) C4'-P energy: -120.681 bonds (distance) P-C4' energy: -103.366 flat angles C4'-P-C4' energy: -121.520 flat angles P-C4'-P energy: -80.748 tors. eta vs tors. theta energy: -155.449 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1796.274507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.274507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.302286 (E_RNA) where: Base-Base interactions energy: -1230.232 where: short stacking energy: -502.097 Base-Backbone interact. energy: -2.867 local terms energy: -568.203801 where: bonds (distance) C4'-P energy: -101.182 bonds (distance) P-C4' energy: -108.348 flat angles C4'-P-C4' energy: -112.190 flat angles P-C4'-P energy: -77.307 tors. eta vs tors. theta energy: -169.176 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1705.416037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.416037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.215297 (E_RNA) where: Base-Base interactions energy: -1169.884 where: short stacking energy: -486.868 Base-Backbone interact. energy: -1.012 local terms energy: -542.319305 where: bonds (distance) C4'-P energy: -99.244 bonds (distance) P-C4' energy: -92.250 flat angles C4'-P-C4' energy: -121.327 flat angles P-C4'-P energy: -79.175 tors. eta vs tors. theta energy: -150.322 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1544.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.162657 (E_RNA) where: Base-Base interactions energy: -1050.933 where: short stacking energy: -432.566 Base-Backbone interact. energy: -3.652 local terms energy: -493.578166 where: bonds (distance) C4'-P energy: -91.290 bonds (distance) P-C4' energy: -111.759 flat angles C4'-P-C4' energy: -112.064 flat angles P-C4'-P energy: -69.270 tors. eta vs tors. theta energy: -109.195 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1478.464454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.464454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.508972 (E_RNA) where: Base-Base interactions energy: -1053.068 where: short stacking energy: -440.149 Base-Backbone interact. energy: 1.205 local terms energy: -431.645639 where: bonds (distance) C4'-P energy: -79.530 bonds (distance) P-C4' energy: -100.765 flat angles C4'-P-C4' energy: -81.896 flat angles P-C4'-P energy: -66.090 tors. eta vs tors. theta energy: -103.365 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2289.661172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.661172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.309460 (E_RNA) where: Base-Base interactions energy: -1586.856 where: short stacking energy: -674.502 Base-Backbone interact. energy: -2.040 local terms energy: -703.413676 where: bonds (distance) C4'-P energy: -122.270 bonds (distance) P-C4' energy: -121.295 flat angles C4'-P-C4' energy: -142.900 flat angles P-C4'-P energy: -102.456 tors. eta vs tors. theta energy: -214.492 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2162.932802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.932802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.802119 (E_RNA) where: Base-Base interactions energy: -1483.203 where: short stacking energy: -621.616 Base-Backbone interact. energy: -2.249 local terms energy: -680.350071 where: bonds (distance) C4'-P energy: -118.248 bonds (distance) P-C4' energy: -127.657 flat angles C4'-P-C4' energy: -137.661 flat angles P-C4'-P energy: -94.417 tors. eta vs tors. theta energy: -202.367 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2155.722005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.722005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.644264 (E_RNA) where: Base-Base interactions energy: -1509.336 where: short stacking energy: -633.173 Base-Backbone interact. energy: -1.132 local terms energy: -648.176013 where: bonds (distance) C4'-P energy: -86.587 bonds (distance) P-C4' energy: -127.122 flat angles C4'-P-C4' energy: -139.055 flat angles P-C4'-P energy: -83.169 tors. eta vs tors. theta energy: -212.243 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2105.469580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.469580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.290320 (E_RNA) where: Base-Base interactions energy: -1446.181 where: short stacking energy: -597.688 Base-Backbone interact. energy: -3.075 local terms energy: -660.033798 where: bonds (distance) C4'-P energy: -125.936 bonds (distance) P-C4' energy: -113.084 flat angles C4'-P-C4' energy: -130.394 flat angles P-C4'-P energy: -91.359 tors. eta vs tors. theta energy: -199.261 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2032.545693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.545693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.077636 (E_RNA) where: Base-Base interactions energy: -1425.284 where: short stacking energy: -578.818 Base-Backbone interact. energy: -1.062 local terms energy: -609.731643 where: bonds (distance) C4'-P energy: -108.522 bonds (distance) P-C4' energy: -98.612 flat angles C4'-P-C4' energy: -138.207 flat angles P-C4'-P energy: -85.050 tors. eta vs tors. theta energy: -179.341 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1874.672604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.672604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.026769 (E_RNA) where: Base-Base interactions energy: -1301.919 where: short stacking energy: -534.698 Base-Backbone interact. energy: 0.267 local terms energy: -574.375321 where: bonds (distance) C4'-P energy: -104.119 bonds (distance) P-C4' energy: -110.229 flat angles C4'-P-C4' energy: -123.620 flat angles P-C4'-P energy: -72.833 tors. eta vs tors. theta energy: -163.575 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1772.654622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.654622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.686720 (E_RNA) where: Base-Base interactions energy: -1210.657 where: short stacking energy: -515.564 Base-Backbone interact. energy: -1.451 local terms energy: -564.578660 where: bonds (distance) C4'-P energy: -96.932 bonds (distance) P-C4' energy: -109.464 flat angles C4'-P-C4' energy: -122.237 flat angles P-C4'-P energy: -76.873 tors. eta vs tors. theta energy: -159.072 Dist. restrs. and SS energy: 4.032 (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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1724.408756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.408756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.917381 (E_RNA) where: Base-Base interactions energy: -1175.904 where: short stacking energy: -471.666 Base-Backbone interact. energy: -0.725 local terms energy: -557.288244 where: bonds (distance) C4'-P energy: -91.686 bonds (distance) P-C4' energy: -108.420 flat angles C4'-P-C4' energy: -119.030 flat angles P-C4'-P energy: -88.299 tors. eta vs tors. theta energy: -149.854 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1531.211268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.211268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.065720 (E_RNA) where: Base-Base interactions energy: -1048.379 where: short stacking energy: -440.100 Base-Backbone interact. energy: -2.903 local terms energy: -485.784004 where: bonds (distance) C4'-P energy: -81.691 bonds (distance) P-C4' energy: -100.348 flat angles C4'-P-C4' energy: -114.084 flat angles P-C4'-P energy: -70.936 tors. eta vs tors. theta energy: -118.725 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1472.727425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.727425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.935259 (E_RNA) where: Base-Base interactions energy: -996.618 where: short stacking energy: -413.552 Base-Backbone interact. energy: -0.855 local terms energy: -484.462486 where: bonds (distance) C4'-P energy: -99.938 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -114.512 flat angles P-C4'-P energy: -57.798 tors. eta vs tors. theta energy: -120.574 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2293.102861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.102861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.015084 (E_RNA) where: Base-Base interactions energy: -1610.685 where: short stacking energy: -664.549 Base-Backbone interact. energy: 0.122 local terms energy: -684.452293 where: bonds (distance) C4'-P energy: -115.513 bonds (distance) P-C4' energy: -126.096 flat angles C4'-P-C4' energy: -138.361 flat angles P-C4'-P energy: -89.878 tors. eta vs tors. theta energy: -214.604 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2178.678243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.678243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.272636 (E_RNA) where: Base-Base interactions energy: -1496.491 where: short stacking energy: -634.034 Base-Backbone interact. energy: -4.929 local terms energy: -678.852943 where: bonds (distance) C4'-P energy: -122.180 bonds (distance) P-C4' energy: -120.465 flat angles C4'-P-C4' energy: -147.267 flat angles P-C4'-P energy: -94.508 tors. eta vs tors. theta energy: -194.433 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2153.738430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.738430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.541450 (E_RNA) where: Base-Base interactions energy: -1489.421 where: short stacking energy: -615.303 Base-Backbone interact. energy: -2.163 local terms energy: -664.957405 where: bonds (distance) C4'-P energy: -114.202 bonds (distance) P-C4' energy: -115.876 flat angles C4'-P-C4' energy: -137.447 flat angles P-C4'-P energy: -92.951 tors. eta vs tors. theta energy: -204.482 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2101.513732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.513732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.442833 (E_RNA) where: Base-Base interactions energy: -1450.321 where: short stacking energy: -606.047 Base-Backbone interact. energy: -1.050 local terms energy: -652.072012 where: bonds (distance) C4'-P energy: -118.526 bonds (distance) P-C4' energy: -111.144 flat angles C4'-P-C4' energy: -132.642 flat angles P-C4'-P energy: -92.675 tors. eta vs tors. theta energy: -197.085 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2030.193089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.193089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.358914 (E_RNA) where: Base-Base interactions energy: -1400.596 where: short stacking energy: -603.939 Base-Backbone interact. energy: -2.861 local terms energy: -631.901435 where: bonds (distance) C4'-P energy: -112.525 bonds (distance) P-C4' energy: -111.546 flat angles C4'-P-C4' energy: -130.256 flat angles P-C4'-P energy: -81.402 tors. eta vs tors. theta energy: -196.172 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1864.921428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.921428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.751735 (E_RNA) where: Base-Base interactions energy: -1277.604 where: short stacking energy: -537.040 Base-Backbone interact. energy: 0.891 local terms energy: -593.039171 where: bonds (distance) C4'-P energy: -93.526 bonds (distance) P-C4' energy: -109.926 flat angles C4'-P-C4' energy: -126.829 flat angles P-C4'-P energy: -94.251 tors. eta vs tors. theta energy: -168.506 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1727.583269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.583269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.663881 (E_RNA) where: Base-Base interactions energy: -1169.831 where: short stacking energy: -512.817 Base-Backbone interact. energy: 0.149 local terms energy: -559.981582 where: bonds (distance) C4'-P energy: -104.756 bonds (distance) P-C4' energy: -99.622 flat angles C4'-P-C4' energy: -124.175 flat angles P-C4'-P energy: -83.629 tors. eta vs tors. theta energy: -147.800 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1671.681563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.681563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.450984 (E_RNA) where: Base-Base interactions energy: -1142.465 where: short stacking energy: -475.868 Base-Backbone interact. energy: -1.233 local terms energy: -535.753444 where: bonds (distance) C4'-P energy: -83.644 bonds (distance) P-C4' energy: -99.249 flat angles C4'-P-C4' energy: -110.824 flat angles P-C4'-P energy: -80.010 tors. eta vs tors. theta energy: -162.027 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1560.512297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.512297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.586884 (E_RNA) where: Base-Base interactions energy: -1078.754 where: short stacking energy: -432.434 Base-Backbone interact. energy: 0.390 local terms energy: -487.222775 where: bonds (distance) C4'-P energy: -98.915 bonds (distance) P-C4' energy: -106.186 flat angles C4'-P-C4' energy: -95.386 flat angles P-C4'-P energy: -70.376 tors. eta vs tors. theta energy: -116.360 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1525.387641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.387641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.395076 (E_RNA) where: Base-Base interactions energy: -1033.360 where: short stacking energy: -425.846 Base-Backbone interact. energy: -4.216 local terms energy: -497.819272 where: bonds (distance) C4'-P energy: -95.012 bonds (distance) P-C4' energy: -102.475 flat angles C4'-P-C4' energy: -106.735 flat angles P-C4'-P energy: -75.268 tors. eta vs tors. theta energy: -118.328 Dist. restrs. and SS energy: 10.007 (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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2295.132327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.132327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.496184 (E_RNA) where: Base-Base interactions energy: -1592.437 where: short stacking energy: -656.930 Base-Backbone interact. energy: -1.651 local terms energy: -704.409032 where: bonds (distance) C4'-P energy: -124.630 bonds (distance) P-C4' energy: -128.961 flat angles C4'-P-C4' energy: -143.274 flat angles P-C4'-P energy: -98.342 tors. eta vs tors. theta energy: -209.202 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2166.475042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.475042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.316046 (E_RNA) where: Base-Base interactions energy: -1486.619 where: short stacking energy: -627.574 Base-Backbone interact. energy: 0.032 local terms energy: -686.728722 where: bonds (distance) C4'-P energy: -124.246 bonds (distance) P-C4' energy: -110.097 flat angles C4'-P-C4' energy: -142.316 flat angles P-C4'-P energy: -103.591 tors. eta vs tors. theta energy: -206.478 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2136.798313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.798313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.780181 (E_RNA) where: Base-Base interactions energy: -1487.325 where: short stacking energy: -610.844 Base-Backbone interact. energy: 0.123 local terms energy: -652.578812 where: bonds (distance) C4'-P energy: -114.308 bonds (distance) P-C4' energy: -118.822 flat angles C4'-P-C4' energy: -138.003 flat angles P-C4'-P energy: -90.536 tors. eta vs tors. theta energy: -190.910 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2082.291901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.291901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.445411 (E_RNA) where: Base-Base interactions energy: -1454.542 where: short stacking energy: -599.824 Base-Backbone interact. energy: 4.605 local terms energy: -637.507980 where: bonds (distance) C4'-P energy: -93.534 bonds (distance) P-C4' energy: -108.022 flat angles C4'-P-C4' energy: -146.114 flat angles P-C4'-P energy: -91.464 tors. eta vs tors. theta energy: -198.374 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2049.963124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.963124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.287768 (E_RNA) where: Base-Base interactions energy: -1425.483 where: short stacking energy: -584.711 Base-Backbone interact. energy: -2.493 local terms energy: -628.311636 where: bonds (distance) C4'-P energy: -94.584 bonds (distance) P-C4' energy: -120.247 flat angles C4'-P-C4' energy: -137.676 flat angles P-C4'-P energy: -76.934 tors. eta vs tors. theta energy: -198.870 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1850.383423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.383423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.163710 (E_RNA) where: Base-Base interactions energy: -1268.682 where: short stacking energy: -515.034 Base-Backbone interact. energy: -1.789 local terms energy: -583.692744 where: bonds (distance) C4'-P energy: -102.658 bonds (distance) P-C4' energy: -109.038 flat angles C4'-P-C4' energy: -119.994 flat angles P-C4'-P energy: -90.029 tors. eta vs tors. theta energy: -161.973 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1724.437625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.437625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.430939 (E_RNA) where: Base-Base interactions energy: -1195.001 where: short stacking energy: -501.978 Base-Backbone interact. energy: -1.601 local terms energy: -529.829105 where: bonds (distance) C4'-P energy: -107.534 bonds (distance) P-C4' energy: -95.400 flat angles C4'-P-C4' energy: -112.973 flat angles P-C4'-P energy: -62.154 tors. eta vs tors. theta energy: -151.768 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1686.380073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.380073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.502881 (E_RNA) where: Base-Base interactions energy: -1166.323 where: short stacking energy: -446.371 Base-Backbone interact. energy: 0.944 local terms energy: -526.123866 where: bonds (distance) C4'-P energy: -95.202 bonds (distance) P-C4' energy: -98.718 flat angles C4'-P-C4' energy: -115.051 flat angles P-C4'-P energy: -65.386 tors. eta vs tors. theta energy: -151.767 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1516.351267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.351267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.403660 (E_RNA) where: Base-Base interactions energy: -1064.850 where: short stacking energy: -442.789 Base-Backbone interact. energy: -2.150 local terms energy: -453.403414 where: bonds (distance) C4'-P energy: -80.576 bonds (distance) P-C4' energy: -84.190 flat angles C4'-P-C4' energy: -109.944 flat angles P-C4'-P energy: -70.261 tors. eta vs tors. theta energy: -108.432 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1516.362586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.362586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.645914 (E_RNA) where: Base-Base interactions energy: -1035.122 where: short stacking energy: -415.865 Base-Backbone interact. energy: 2.344 local terms energy: -489.867535 where: bonds (distance) C4'-P energy: -100.353 bonds (distance) P-C4' energy: -104.513 flat angles C4'-P-C4' energy: -102.003 flat angles P-C4'-P energy: -63.933 tors. eta vs tors. theta energy: -119.066 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2279.761411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.761411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.010311 (E_RNA) where: Base-Base interactions energy: -1576.482 where: short stacking energy: -667.157 Base-Backbone interact. energy: -2.217 local terms energy: -703.311358 where: bonds (distance) C4'-P energy: -123.764 bonds (distance) P-C4' energy: -126.259 flat angles C4'-P-C4' energy: -142.718 flat angles P-C4'-P energy: -98.438 tors. eta vs tors. theta energy: -212.133 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2218.152740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.152740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.081847 (E_RNA) where: Base-Base interactions energy: -1530.146 where: short stacking energy: -655.687 Base-Backbone interact. energy: -2.013 local terms energy: -692.922967 where: bonds (distance) C4'-P energy: -113.356 bonds (distance) P-C4' energy: -132.870 flat angles C4'-P-C4' energy: -137.862 flat angles P-C4'-P energy: -90.412 tors. eta vs tors. theta energy: -218.422 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2115.104111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.104111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.742737 (E_RNA) where: Base-Base interactions energy: -1469.159 where: short stacking energy: -603.860 Base-Backbone interact. energy: -0.269 local terms energy: -649.315559 where: bonds (distance) C4'-P energy: -117.189 bonds (distance) P-C4' energy: -115.377 flat angles C4'-P-C4' energy: -129.572 flat angles P-C4'-P energy: -92.137 tors. eta vs tors. theta energy: -195.039 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2078.147642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.147642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.511622 (E_RNA) where: Base-Base interactions energy: -1429.198 where: short stacking energy: -608.525 Base-Backbone interact. energy: -2.642 local terms energy: -648.671560 where: bonds (distance) C4'-P energy: -122.073 bonds (distance) P-C4' energy: -108.128 flat angles C4'-P-C4' energy: -125.951 flat angles P-C4'-P energy: -97.789 tors. eta vs tors. theta energy: -194.730 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2043.139710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.139710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.208224 (E_RNA) where: Base-Base interactions energy: -1400.166 where: short stacking energy: -578.284 Base-Backbone interact. energy: -3.132 local terms energy: -642.910189 where: bonds (distance) C4'-P energy: -113.082 bonds (distance) P-C4' energy: -107.875 flat angles C4'-P-C4' energy: -143.783 flat angles P-C4'-P energy: -86.032 tors. eta vs tors. theta energy: -192.138 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1920.633516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.633516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.291006 (E_RNA) where: Base-Base interactions energy: -1315.141 where: short stacking energy: -534.899 Base-Backbone interact. energy: -2.502 local terms energy: -605.647784 where: bonds (distance) C4'-P energy: -113.046 bonds (distance) P-C4' energy: -102.085 flat angles C4'-P-C4' energy: -126.845 flat angles P-C4'-P energy: -89.387 tors. eta vs tors. theta energy: -174.285 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1748.006743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.006743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.941500 (E_RNA) where: Base-Base interactions energy: -1205.968 where: short stacking energy: -515.483 Base-Backbone interact. energy: 1.271 local terms energy: -547.244405 where: bonds (distance) C4'-P energy: -88.928 bonds (distance) P-C4' energy: -104.347 flat angles C4'-P-C4' energy: -125.011 flat angles P-C4'-P energy: -70.698 tors. eta vs tors. theta energy: -158.260 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1677.294329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.294329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.788525 (E_RNA) where: Base-Base interactions energy: -1134.003 where: short stacking energy: -482.770 Base-Backbone interact. energy: -1.325 local terms energy: -544.460639 where: bonds (distance) C4'-P energy: -98.939 bonds (distance) P-C4' energy: -99.796 flat angles C4'-P-C4' energy: -113.474 flat angles P-C4'-P energy: -80.375 tors. eta vs tors. theta energy: -151.877 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1554.965544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.965544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.648134 (E_RNA) where: Base-Base interactions energy: -1070.197 where: short stacking energy: -418.409 Base-Backbone interact. energy: -2.687 local terms energy: -493.763688 where: bonds (distance) C4'-P energy: -94.283 bonds (distance) P-C4' energy: -93.517 flat angles C4'-P-C4' energy: -107.357 flat angles P-C4'-P energy: -80.620 tors. eta vs tors. theta energy: -117.986 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1479.715041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.715041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.439655 (E_RNA) where: Base-Base interactions energy: -997.839 where: short stacking energy: -388.581 Base-Backbone interact. energy: -1.769 local terms energy: -482.831437 where: bonds (distance) C4'-P energy: -92.910 bonds (distance) P-C4' energy: -103.431 flat angles C4'-P-C4' energy: -94.361 flat angles P-C4'-P energy: -69.515 tors. eta vs tors. theta energy: -122.615 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2261.427537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.427537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.618691 (E_RNA) where: Base-Base interactions energy: -1546.146 where: short stacking energy: -650.936 Base-Backbone interact. energy: -2.211 local terms energy: -717.261207 where: bonds (distance) C4'-P energy: -118.920 bonds (distance) P-C4' energy: -122.987 flat angles C4'-P-C4' energy: -157.922 flat angles P-C4'-P energy: -103.165 tors. eta vs tors. theta energy: -214.267 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2231.692294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.692294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.855855 (E_RNA) where: Base-Base interactions energy: -1542.459 where: short stacking energy: -649.099 Base-Backbone interact. energy: -2.246 local terms energy: -694.151047 where: bonds (distance) C4'-P energy: -125.930 bonds (distance) P-C4' energy: -137.683 flat angles C4'-P-C4' energy: -135.733 flat angles P-C4'-P energy: -83.122 tors. eta vs tors. theta energy: -211.683 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2131.555215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.555215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.261779 (E_RNA) where: Base-Base interactions energy: -1485.712 where: short stacking energy: -595.804 Base-Backbone interact. energy: -1.284 local terms energy: -647.265452 where: bonds (distance) C4'-P energy: -124.475 bonds (distance) P-C4' energy: -113.571 flat angles C4'-P-C4' energy: -135.711 flat angles P-C4'-P energy: -88.948 tors. eta vs tors. theta energy: -184.560 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2088.167919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.164977 (E_RNA) where: Base-Base interactions energy: -1457.721 where: short stacking energy: -622.715 Base-Backbone interact. energy: -2.196 local terms energy: -630.248253 where: bonds (distance) C4'-P energy: -104.122 bonds (distance) P-C4' energy: -113.357 flat angles C4'-P-C4' energy: -122.412 flat angles P-C4'-P energy: -88.465 tors. eta vs tors. theta energy: -201.892 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2034.900704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.900704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.570806 (E_RNA) where: Base-Base interactions energy: -1408.729 where: short stacking energy: -594.696 Base-Backbone interact. energy: 0.703 local terms energy: -629.544802 where: bonds (distance) C4'-P energy: -109.624 bonds (distance) P-C4' energy: -106.853 flat angles C4'-P-C4' energy: -140.028 flat angles P-C4'-P energy: -82.841 tors. eta vs tors. theta energy: -190.198 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1921.939930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.939930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.206592 (E_RNA) where: Base-Base interactions energy: -1331.088 where: short stacking energy: -562.988 Base-Backbone interact. energy: -6.213 local terms energy: -589.905689 where: bonds (distance) C4'-P energy: -111.647 bonds (distance) P-C4' energy: -96.637 flat angles C4'-P-C4' energy: -129.369 flat angles P-C4'-P energy: -73.557 tors. eta vs tors. theta energy: -178.695 Dist. restrs. and SS energy: 5.267 (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: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1764.369699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.369699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.611833 (E_RNA) where: Base-Base interactions energy: -1210.507 where: short stacking energy: -509.123 Base-Backbone interact. energy: -3.071 local terms energy: -558.034423 where: bonds (distance) C4'-P energy: -103.386 bonds (distance) P-C4' energy: -112.836 flat angles C4'-P-C4' energy: -116.655 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -155.611 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1679.020701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.020701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.750698 (E_RNA) where: Base-Base interactions energy: -1144.481 where: short stacking energy: -460.025 Base-Backbone interact. energy: -3.387 local terms energy: -533.882236 where: bonds (distance) C4'-P energy: -102.778 bonds (distance) P-C4' energy: -111.838 flat angles C4'-P-C4' energy: -113.671 flat angles P-C4'-P energy: -72.266 tors. eta vs tors. theta energy: -133.329 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1516.017957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.017957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.665119 (E_RNA) where: Base-Base interactions energy: -1033.819 where: short stacking energy: -419.199 Base-Backbone interact. energy: -0.558 local terms energy: -489.287494 where: bonds (distance) C4'-P energy: -101.164 bonds (distance) P-C4' energy: -106.989 flat angles C4'-P-C4' energy: -103.744 flat angles P-C4'-P energy: -61.247 tors. eta vs tors. theta energy: -116.144 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1545.325030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.325030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.658566 (E_RNA) where: Base-Base interactions energy: -1060.580 where: short stacking energy: -429.229 Base-Backbone interact. energy: 5.930 local terms energy: -497.008772 where: bonds (distance) C4'-P energy: -100.883 bonds (distance) P-C4' energy: -86.186 flat angles C4'-P-C4' energy: -116.860 flat angles P-C4'-P energy: -63.588 tors. eta vs tors. theta energy: -129.491 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2271.809433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.809433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.658291 (E_RNA) where: Base-Base interactions energy: -1560.551 where: short stacking energy: -662.163 Base-Backbone interact. energy: -3.270 local terms energy: -709.837102 where: bonds (distance) C4'-P energy: -131.258 bonds (distance) P-C4' energy: -131.857 flat angles C4'-P-C4' energy: -135.767 flat angles P-C4'-P energy: -96.479 tors. eta vs tors. theta energy: -214.476 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2205.821190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.821190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.561905 (E_RNA) where: Base-Base interactions energy: -1533.036 where: short stacking energy: -634.127 Base-Backbone interact. energy: -2.473 local terms energy: -677.053156 where: bonds (distance) C4'-P energy: -117.477 bonds (distance) P-C4' energy: -116.660 flat angles C4'-P-C4' energy: -138.574 flat angles P-C4'-P energy: -96.533 tors. eta vs tors. theta energy: -207.809 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2142.966015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.966015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.609982 (E_RNA) where: Base-Base interactions energy: -1462.268 where: short stacking energy: -603.227 Base-Backbone interact. energy: -2.405 local terms energy: -680.936448 where: bonds (distance) C4'-P energy: -119.921 bonds (distance) P-C4' energy: -115.449 flat angles C4'-P-C4' energy: -144.873 flat angles P-C4'-P energy: -101.093 tors. eta vs tors. theta energy: -199.600 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2068.640798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.640798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.676978 (E_RNA) where: Base-Base interactions energy: -1440.753 where: short stacking energy: -602.704 Base-Backbone interact. energy: -1.244 local terms energy: -628.680461 where: bonds (distance) C4'-P energy: -105.080 bonds (distance) P-C4' energy: -127.620 flat angles C4'-P-C4' energy: -127.799 flat angles P-C4'-P energy: -73.169 tors. eta vs tors. theta energy: -195.012 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2048.678107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.678107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.322749 (E_RNA) where: Base-Base interactions energy: -1422.609 where: short stacking energy: -590.899 Base-Backbone interact. energy: -1.102 local terms energy: -627.611433 where: bonds (distance) C4'-P energy: -107.881 bonds (distance) P-C4' energy: -113.562 flat angles C4'-P-C4' energy: -123.913 flat angles P-C4'-P energy: -98.050 tors. eta vs tors. theta energy: -184.206 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1939.271946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.271946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.224204 (E_RNA) where: Base-Base interactions energy: -1346.920 where: short stacking energy: -541.587 Base-Backbone interact. energy: -2.189 local terms energy: -594.114941 where: bonds (distance) C4'-P energy: -102.428 bonds (distance) P-C4' energy: -97.696 flat angles C4'-P-C4' energy: -127.806 flat angles P-C4'-P energy: -88.736 tors. eta vs tors. theta energy: -177.449 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1765.277493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.277493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.995698 (E_RNA) where: Base-Base interactions energy: -1230.121 where: short stacking energy: -519.070 Base-Backbone interact. energy: 0.884 local terms energy: -540.758445 where: bonds (distance) C4'-P energy: -96.551 bonds (distance) P-C4' energy: -106.955 flat angles C4'-P-C4' energy: -122.453 flat angles P-C4'-P energy: -59.622 tors. eta vs tors. theta energy: -155.177 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1640.954947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.954947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.112013 (E_RNA) where: Base-Base interactions energy: -1128.546 where: short stacking energy: -468.372 Base-Backbone interact. energy: -2.988 local terms energy: -512.577075 where: bonds (distance) C4'-P energy: -92.455 bonds (distance) P-C4' energy: -96.071 flat angles C4'-P-C4' energy: -114.859 flat angles P-C4'-P energy: -72.032 tors. eta vs tors. theta energy: -137.159 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1602.096583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.096583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.737650 (E_RNA) where: Base-Base interactions energy: -1085.691 where: short stacking energy: -441.048 Base-Backbone interact. energy: -0.975 local terms energy: -523.072223 where: bonds (distance) C4'-P energy: -100.971 bonds (distance) P-C4' energy: -98.821 flat angles C4'-P-C4' energy: -114.902 flat angles P-C4'-P energy: -78.843 tors. eta vs tors. theta energy: -129.537 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1512.654280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.654280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.064942 (E_RNA) where: Base-Base interactions energy: -1059.443 where: short stacking energy: -440.354 Base-Backbone interact. energy: -2.264 local terms energy: -456.357588 where: bonds (distance) C4'-P energy: -87.315 bonds (distance) P-C4' energy: -87.726 flat angles C4'-P-C4' energy: -103.925 flat angles P-C4'-P energy: -63.343 tors. eta vs tors. theta energy: -114.048 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2288.242752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.242752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.792559 (E_RNA) where: Base-Base interactions energy: -1594.771 where: short stacking energy: -648.911 Base-Backbone interact. energy: -2.919 local terms energy: -693.101959 where: bonds (distance) C4'-P energy: -119.857 bonds (distance) P-C4' energy: -121.618 flat angles C4'-P-C4' energy: -147.002 flat angles P-C4'-P energy: -95.552 tors. eta vs tors. theta energy: -209.073 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2197.353523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.353523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.855716 (E_RNA) where: Base-Base interactions energy: -1535.972 where: short stacking energy: -658.412 Base-Backbone interact. energy: -1.883 local terms energy: -668.000176 where: bonds (distance) C4'-P energy: -104.067 bonds (distance) P-C4' energy: -109.777 flat angles C4'-P-C4' energy: -142.312 flat angles P-C4'-P energy: -96.523 tors. eta vs tors. theta energy: -215.321 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2124.556213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.556213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.238067 (E_RNA) where: Base-Base interactions energy: -1476.551 where: short stacking energy: -613.626 Base-Backbone interact. energy: -0.237 local terms energy: -650.450301 where: bonds (distance) C4'-P energy: -105.209 bonds (distance) P-C4' energy: -113.551 flat angles C4'-P-C4' energy: -138.065 flat angles P-C4'-P energy: -105.030 tors. eta vs tors. theta energy: -188.594 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2065.224051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.224051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.374758 (E_RNA) where: Base-Base interactions energy: -1430.257 where: short stacking energy: -598.529 Base-Backbone interact. energy: 1.396 local terms energy: -640.513664 where: bonds (distance) C4'-P energy: -107.794 bonds (distance) P-C4' energy: -110.688 flat angles C4'-P-C4' energy: -140.123 flat angles P-C4'-P energy: -94.985 tors. eta vs tors. theta energy: -186.923 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1991.955517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.955517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.092251 (E_RNA) where: Base-Base interactions energy: -1393.548 where: short stacking energy: -581.300 Base-Backbone interact. energy: -4.619 local terms energy: -595.924849 where: bonds (distance) C4'-P energy: -105.022 bonds (distance) P-C4' energy: -101.190 flat angles C4'-P-C4' energy: -121.710 flat angles P-C4'-P energy: -85.581 tors. eta vs tors. theta energy: -182.423 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1889.401783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.401783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.628232 (E_RNA) where: Base-Base interactions energy: -1314.820 where: short stacking energy: -548.449 Base-Backbone interact. energy: -5.103 local terms energy: -574.704658 where: bonds (distance) C4'-P energy: -94.264 bonds (distance) P-C4' energy: -97.939 flat angles C4'-P-C4' energy: -131.381 flat angles P-C4'-P energy: -81.482 tors. eta vs tors. theta energy: -169.638 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1792.731453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.731453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.628841 (E_RNA) where: Base-Base interactions energy: -1252.641 where: short stacking energy: -503.933 Base-Backbone interact. energy: 1.493 local terms energy: -548.480153 where: bonds (distance) C4'-P energy: -90.744 bonds (distance) P-C4' energy: -109.217 flat angles C4'-P-C4' energy: -102.193 flat angles P-C4'-P energy: -83.435 tors. eta vs tors. theta energy: -162.891 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1683.106677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.106677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.368218 (E_RNA) where: Base-Base interactions energy: -1170.301 where: short stacking energy: -471.507 Base-Backbone interact. energy: -0.296 local terms energy: -513.770831 where: bonds (distance) C4'-P energy: -87.638 bonds (distance) P-C4' energy: -104.075 flat angles C4'-P-C4' energy: -112.418 flat angles P-C4'-P energy: -72.719 tors. eta vs tors. theta energy: -136.921 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1592.696570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.696570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.778807 (E_RNA) where: Base-Base interactions energy: -1069.415 where: short stacking energy: -447.239 Base-Backbone interact. energy: -1.615 local terms energy: -525.748813 where: bonds (distance) C4'-P energy: -87.302 bonds (distance) P-C4' energy: -111.272 flat angles C4'-P-C4' energy: -112.722 flat angles P-C4'-P energy: -74.034 tors. eta vs tors. theta energy: -140.420 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1503.135935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.135935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.349888 (E_RNA) where: Base-Base interactions energy: -1033.743 where: short stacking energy: -418.113 Base-Backbone interact. energy: -0.874 local terms energy: -473.732561 where: bonds (distance) C4'-P energy: -93.604 bonds (distance) P-C4' energy: -93.222 flat angles C4'-P-C4' energy: -115.497 flat angles P-C4'-P energy: -55.123 tors. eta vs tors. theta energy: -116.287 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2294.863617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.863617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.265807 (E_RNA) where: Base-Base interactions energy: -1580.839 where: short stacking energy: -653.131 Base-Backbone interact. energy: -1.503 local terms energy: -713.923401 where: bonds (distance) C4'-P energy: -135.151 bonds (distance) P-C4' energy: -115.042 flat angles C4'-P-C4' energy: -148.014 flat angles P-C4'-P energy: -103.417 tors. eta vs tors. theta energy: -212.298 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2209.772056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.772056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.193666 (E_RNA) where: Base-Base interactions energy: -1537.466 where: short stacking energy: -659.533 Base-Backbone interact. energy: -3.526 local terms energy: -677.200766 where: bonds (distance) C4'-P energy: -110.175 bonds (distance) P-C4' energy: -118.129 flat angles C4'-P-C4' energy: -137.883 flat angles P-C4'-P energy: -101.316 tors. eta vs tors. theta energy: -209.698 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2121.389296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.389296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.009589 (E_RNA) where: Base-Base interactions energy: -1457.130 where: short stacking energy: -621.400 Base-Backbone interact. energy: -2.871 local terms energy: -664.009088 where: bonds (distance) C4'-P energy: -113.770 bonds (distance) P-C4' energy: -130.292 flat angles C4'-P-C4' energy: -129.978 flat angles P-C4'-P energy: -91.986 tors. eta vs tors. theta energy: -197.984 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2082.834821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.834821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.280665 (E_RNA) where: Base-Base interactions energy: -1443.447 where: short stacking energy: -608.370 Base-Backbone interact. energy: -1.675 local terms energy: -639.159192 where: bonds (distance) C4'-P energy: -114.252 bonds (distance) P-C4' energy: -110.344 flat angles C4'-P-C4' energy: -139.987 flat angles P-C4'-P energy: -88.269 tors. eta vs tors. theta energy: -186.308 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1918.203557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.203557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.784577 (E_RNA) where: Base-Base interactions energy: -1311.029 where: short stacking energy: -554.285 Base-Backbone interact. energy: -1.061 local terms energy: -609.694457 where: bonds (distance) C4'-P energy: -98.377 bonds (distance) P-C4' energy: -113.696 flat angles C4'-P-C4' energy: -135.895 flat angles P-C4'-P energy: -100.617 tors. eta vs tors. theta energy: -161.108 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1912.553265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.553265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.052649 (E_RNA) where: Base-Base interactions energy: -1319.269 where: short stacking energy: -551.291 Base-Backbone interact. energy: 6.445 local terms energy: -602.229107 where: bonds (distance) C4'-P energy: -111.892 bonds (distance) P-C4' energy: -100.174 flat angles C4'-P-C4' energy: -116.139 flat angles P-C4'-P energy: -91.630 tors. eta vs tors. theta energy: -182.394 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1782.016131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.016131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.896623 (E_RNA) where: Base-Base interactions energy: -1225.194 where: short stacking energy: -528.210 Base-Backbone interact. energy: -0.563 local terms energy: -565.139591 where: bonds (distance) C4'-P energy: -91.517 bonds (distance) P-C4' energy: -104.236 flat angles C4'-P-C4' energy: -128.269 flat angles P-C4'-P energy: -80.777 tors. eta vs tors. theta energy: -160.341 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: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1750.319815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.319815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.991870 (E_RNA) where: Base-Base interactions energy: -1223.292 where: short stacking energy: -502.023 Base-Backbone interact. energy: -1.445 local terms energy: -527.255450 where: bonds (distance) C4'-P energy: -92.422 bonds (distance) P-C4' energy: -87.285 flat angles C4'-P-C4' energy: -115.539 flat angles P-C4'-P energy: -72.424 tors. eta vs tors. theta energy: -159.586 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1543.035155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.035155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.729652 (E_RNA) where: Base-Base interactions energy: -1063.366 where: short stacking energy: -427.252 Base-Backbone interact. energy: -2.644 local terms energy: -482.720315 where: bonds (distance) C4'-P energy: -83.044 bonds (distance) P-C4' energy: -104.193 flat angles C4'-P-C4' energy: -107.648 flat angles P-C4'-P energy: -66.719 tors. eta vs tors. theta energy: -121.116 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1499.834429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.834429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.299556 (E_RNA) where: Base-Base interactions energy: -1039.440 where: short stacking energy: -417.850 Base-Backbone interact. energy: 2.424 local terms energy: -467.283521 where: bonds (distance) C4'-P energy: -92.896 bonds (distance) P-C4' energy: -100.893 flat angles C4'-P-C4' energy: -102.206 flat angles P-C4'-P energy: -63.471 tors. eta vs tors. theta energy: -107.818 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2308.929612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.929612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.247882 (E_RNA) where: Base-Base interactions energy: -1604.177 where: short stacking energy: -669.670 Base-Backbone interact. energy: -0.003 local terms energy: -708.068121 where: bonds (distance) C4'-P energy: -109.057 bonds (distance) P-C4' energy: -135.188 flat angles C4'-P-C4' energy: -148.792 flat angles P-C4'-P energy: -101.647 tors. eta vs tors. theta energy: -213.385 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2166.865740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.865740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.527860 (E_RNA) where: Base-Base interactions energy: -1480.192 where: short stacking energy: -629.446 Base-Backbone interact. energy: -2.022 local terms energy: -691.313614 where: bonds (distance) C4'-P energy: -126.332 bonds (distance) P-C4' energy: -132.225 flat angles C4'-P-C4' energy: -142.188 flat angles P-C4'-P energy: -88.255 tors. eta vs tors. theta energy: -202.313 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2126.205934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.205934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.172880 (E_RNA) where: Base-Base interactions energy: -1476.090 where: short stacking energy: -631.289 Base-Backbone interact. energy: 0.427 local terms energy: -653.510033 where: bonds (distance) C4'-P energy: -107.706 bonds (distance) P-C4' energy: -113.900 flat angles C4'-P-C4' energy: -138.118 flat angles P-C4'-P energy: -95.626 tors. eta vs tors. theta energy: -198.160 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2095.821639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.821639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.959563 (E_RNA) where: Base-Base interactions energy: -1458.814 where: short stacking energy: -617.287 Base-Backbone interact. energy: -1.163 local terms energy: -637.982903 where: bonds (distance) C4'-P energy: -109.585 bonds (distance) P-C4' energy: -110.847 flat angles C4'-P-C4' energy: -138.347 flat angles P-C4'-P energy: -79.776 tors. eta vs tors. theta energy: -199.428 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1939.596329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.596329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.585572 (E_RNA) where: Base-Base interactions energy: -1326.087 where: short stacking energy: -564.287 Base-Backbone interact. energy: -3.412 local terms energy: -614.086857 where: bonds (distance) C4'-P energy: -110.758 bonds (distance) P-C4' energy: -113.637 flat angles C4'-P-C4' energy: -121.904 flat angles P-C4'-P energy: -87.730 tors. eta vs tors. theta energy: -180.057 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1902.822194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.822194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.232625 (E_RNA) where: Base-Base interactions energy: -1334.141 where: short stacking energy: -558.226 Base-Backbone interact. energy: -1.163 local terms energy: -571.929050 where: bonds (distance) C4'-P energy: -100.016 bonds (distance) P-C4' energy: -91.533 flat angles C4'-P-C4' energy: -137.791 flat angles P-C4'-P energy: -70.559 tors. eta vs tors. theta energy: -172.030 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1745.032363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.032363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.511111 (E_RNA) where: Base-Base interactions energy: -1204.225 where: short stacking energy: -507.067 Base-Backbone interact. energy: -2.238 local terms energy: -545.047813 where: bonds (distance) C4'-P energy: -112.628 bonds (distance) P-C4' energy: -96.876 flat angles C4'-P-C4' energy: -118.470 flat angles P-C4'-P energy: -62.742 tors. eta vs tors. theta energy: -154.331 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1724.532429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.532429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.235250 (E_RNA) where: Base-Base interactions energy: -1161.993 where: short stacking energy: -496.294 Base-Backbone interact. energy: -0.472 local terms energy: -565.770320 where: bonds (distance) C4'-P energy: -94.584 bonds (distance) P-C4' energy: -108.835 flat angles C4'-P-C4' energy: -120.221 flat angles P-C4'-P energy: -80.110 tors. eta vs tors. theta energy: -162.020 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1609.719099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.719099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.538773 (E_RNA) where: Base-Base interactions energy: -1121.426 where: short stacking energy: -482.097 Base-Backbone interact. energy: 1.130 local terms energy: -492.242533 where: bonds (distance) C4'-P energy: -93.326 bonds (distance) P-C4' energy: -91.340 flat angles C4'-P-C4' energy: -108.870 flat angles P-C4'-P energy: -63.245 tors. eta vs tors. theta energy: -135.462 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1519.050049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.050049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.253608 (E_RNA) where: Base-Base interactions energy: -1048.139 where: short stacking energy: -428.753 Base-Backbone interact. energy: -1.295 local terms energy: -479.820255 where: bonds (distance) C4'-P energy: -83.770 bonds (distance) P-C4' energy: -90.879 flat angles C4'-P-C4' energy: -117.693 flat angles P-C4'-P energy: -61.657 tors. eta vs tors. theta energy: -125.823 Dist. restrs. and SS energy: 10.204 (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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2299.065377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.065377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.023444 (E_RNA) where: Base-Base interactions energy: -1584.063 where: short stacking energy: -677.461 Base-Backbone interact. energy: 2.382 local terms energy: -719.342582 where: bonds (distance) C4'-P energy: -113.249 bonds (distance) P-C4' energy: -135.763 flat angles C4'-P-C4' energy: -147.548 flat angles P-C4'-P energy: -100.303 tors. eta vs tors. theta energy: -222.479 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2197.671814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.671814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.314761 (E_RNA) where: Base-Base interactions energy: -1519.345 where: short stacking energy: -612.972 Base-Backbone interact. energy: -4.683 local terms energy: -681.287628 where: bonds (distance) C4'-P energy: -112.695 bonds (distance) P-C4' energy: -131.501 flat angles C4'-P-C4' energy: -137.829 flat angles P-C4'-P energy: -96.451 tors. eta vs tors. theta energy: -202.811 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2140.991663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.991663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.804198 (E_RNA) where: Base-Base interactions energy: -1488.973 where: short stacking energy: -613.527 Base-Backbone interact. energy: 0.436 local terms energy: -654.267504 where: bonds (distance) C4'-P energy: -117.050 bonds (distance) P-C4' energy: -115.810 flat angles C4'-P-C4' energy: -134.614 flat angles P-C4'-P energy: -100.939 tors. eta vs tors. theta energy: -185.855 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2062.728084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.728084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.052061 (E_RNA) where: Base-Base interactions energy: -1421.750 where: short stacking energy: -599.139 Base-Backbone interact. energy: -3.050 local terms energy: -642.251727 where: bonds (distance) C4'-P energy: -127.122 bonds (distance) P-C4' energy: -106.063 flat angles C4'-P-C4' energy: -129.901 flat angles P-C4'-P energy: -83.488 tors. eta vs tors. theta energy: -195.678 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1925.420745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.420745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.561467 (E_RNA) where: Base-Base interactions energy: -1332.513 where: short stacking energy: -557.532 Base-Backbone interact. energy: -2.121 local terms energy: -596.927424 where: bonds (distance) C4'-P energy: -117.525 bonds (distance) P-C4' energy: -112.657 flat angles C4'-P-C4' energy: -125.998 flat angles P-C4'-P energy: -70.400 tors. eta vs tors. theta energy: -170.347 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1892.291166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.291166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.383116 (E_RNA) where: Base-Base interactions energy: -1332.639 where: short stacking energy: -560.563 Base-Backbone interact. energy: 0.695 local terms energy: -567.439243 where: bonds (distance) C4'-P energy: -98.554 bonds (distance) P-C4' energy: -112.423 flat angles C4'-P-C4' energy: -127.197 flat angles P-C4'-P energy: -66.994 tors. eta vs tors. theta energy: -162.271 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1790.851710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.851710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.223697 (E_RNA) where: Base-Base interactions energy: -1224.523 where: short stacking energy: -500.848 Base-Backbone interact. energy: 0.294 local terms energy: -574.994981 where: bonds (distance) C4'-P energy: -108.939 bonds (distance) P-C4' energy: -119.721 flat angles C4'-P-C4' energy: -109.531 flat angles P-C4'-P energy: -81.337 tors. eta vs tors. theta energy: -155.468 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1640.146887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.146887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.812443 (E_RNA) where: Base-Base interactions energy: -1104.654 where: short stacking energy: -455.915 Base-Backbone interact. energy: -2.259 local terms energy: -537.898556 where: bonds (distance) C4'-P energy: -96.194 bonds (distance) P-C4' energy: -106.943 flat angles C4'-P-C4' energy: -126.925 flat angles P-C4'-P energy: -73.745 tors. eta vs tors. theta energy: -134.091 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1532.141014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.141014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.346142 (E_RNA) where: Base-Base interactions energy: -1085.179 where: short stacking energy: -431.274 Base-Backbone interact. energy: -1.221 local terms energy: -448.946874 where: bonds (distance) C4'-P energy: -84.027 bonds (distance) P-C4' energy: -97.070 flat angles C4'-P-C4' energy: -104.297 flat angles P-C4'-P energy: -48.870 tors. eta vs tors. theta energy: -114.683 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1454.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.982771 (E_RNA) where: Base-Base interactions energy: -1024.195 where: short stacking energy: -410.324 Base-Backbone interact. energy: 4.969 local terms energy: -448.756193 where: bonds (distance) C4'-P energy: -72.060 bonds (distance) P-C4' energy: -88.060 flat angles C4'-P-C4' energy: -98.872 flat angles P-C4'-P energy: -79.790 tors. eta vs tors. theta energy: -109.974 Dist. restrs. and SS energy: 13.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2309.312275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.312275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.979079 (E_RNA) where: Base-Base interactions energy: -1592.662 where: short stacking energy: -682.237 Base-Backbone interact. energy: -1.761 local terms energy: -717.555557 where: bonds (distance) C4'-P energy: -120.000 bonds (distance) P-C4' energy: -125.999 flat angles C4'-P-C4' energy: -154.870 flat angles P-C4'-P energy: -101.144 tors. eta vs tors. theta energy: -215.543 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2193.202502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.202502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.367224 (E_RNA) where: Base-Base interactions energy: -1511.844 where: short stacking energy: -642.809 Base-Backbone interact. energy: -0.638 local terms energy: -688.885251 where: bonds (distance) C4'-P energy: -128.282 bonds (distance) P-C4' energy: -112.483 flat angles C4'-P-C4' energy: -143.559 flat angles P-C4'-P energy: -98.302 tors. eta vs tors. theta energy: -206.259 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2160.628317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.628317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.775648 (E_RNA) where: Base-Base interactions energy: -1514.393 where: short stacking energy: -641.124 Base-Backbone interact. energy: -2.433 local terms energy: -646.950330 where: bonds (distance) C4'-P energy: -96.305 bonds (distance) P-C4' energy: -111.230 flat angles C4'-P-C4' energy: -136.172 flat angles P-C4'-P energy: -91.211 tors. eta vs tors. theta energy: -212.032 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2038.767710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.767710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.269117 (E_RNA) where: Base-Base interactions energy: -1435.293 where: short stacking energy: -611.097 Base-Backbone interact. energy: 0.466 local terms energy: -610.442549 where: bonds (distance) C4'-P energy: -100.767 bonds (distance) P-C4' energy: -118.314 flat angles C4'-P-C4' energy: -118.957 flat angles P-C4'-P energy: -79.047 tors. eta vs tors. theta energy: -193.358 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1936.788121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.788121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.502137 (E_RNA) where: Base-Base interactions energy: -1357.450 where: short stacking energy: -569.800 Base-Backbone interact. energy: -5.051 local terms energy: -578.001015 where: bonds (distance) C4'-P energy: -98.563 bonds (distance) P-C4' energy: -95.615 flat angles C4'-P-C4' energy: -128.186 flat angles P-C4'-P energy: -81.549 tors. eta vs tors. theta energy: -174.088 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1913.885475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.885475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.858705 (E_RNA) where: Base-Base interactions energy: -1329.412 where: short stacking energy: -567.575 Base-Backbone interact. energy: 0.947 local terms energy: -588.393673 where: bonds (distance) C4'-P energy: -97.422 bonds (distance) P-C4' energy: -93.835 flat angles C4'-P-C4' energy: -132.074 flat angles P-C4'-P energy: -86.362 tors. eta vs tors. theta energy: -178.701 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1851.715243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.715243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.720672 (E_RNA) where: Base-Base interactions energy: -1272.346 where: short stacking energy: -538.389 Base-Backbone interact. energy: -1.743 local terms energy: -588.632282 where: bonds (distance) C4'-P energy: -95.713 bonds (distance) P-C4' energy: -121.451 flat angles C4'-P-C4' energy: -129.399 flat angles P-C4'-P energy: -70.725 tors. eta vs tors. theta energy: -171.343 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1667.588020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.588020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.165100 (E_RNA) where: Base-Base interactions energy: -1143.087 where: short stacking energy: -484.129 Base-Backbone interact. energy: 2.362 local terms energy: -530.439886 where: bonds (distance) C4'-P energy: -100.000 bonds (distance) P-C4' energy: -102.836 flat angles C4'-P-C4' energy: -116.252 flat angles P-C4'-P energy: -71.499 tors. eta vs tors. theta energy: -139.853 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1594.205617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.205617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.516854 (E_RNA) where: Base-Base interactions energy: -1099.786 where: short stacking energy: -440.667 Base-Backbone interact. energy: -0.999 local terms energy: -496.731894 where: bonds (distance) C4'-P energy: -95.268 bonds (distance) P-C4' energy: -92.167 flat angles C4'-P-C4' energy: -107.896 flat angles P-C4'-P energy: -59.681 tors. eta vs tors. theta energy: -141.720 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1481.785831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.785831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.276573 (E_RNA) where: Base-Base interactions energy: -1025.836 where: short stacking energy: -412.670 Base-Backbone interact. energy: -0.800 local terms energy: -458.640919 where: bonds (distance) C4'-P energy: -92.292 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -99.637 flat angles P-C4'-P energy: -64.078 tors. eta vs tors. theta energy: -121.436 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2297.157882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.157882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.831921 (E_RNA) where: Base-Base interactions energy: -1587.325 where: short stacking energy: -667.023 Base-Backbone interact. energy: 0.138 local terms energy: -712.644850 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -119.923 flat angles C4'-P-C4' energy: -151.734 flat angles P-C4'-P energy: -93.203 tors. eta vs tors. theta energy: -220.421 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2176.229583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.229583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.784990 (E_RNA) where: Base-Base interactions energy: -1500.044 where: short stacking energy: -631.255 Base-Backbone interact. energy: 4.228 local terms energy: -688.969846 where: bonds (distance) C4'-P energy: -125.119 bonds (distance) P-C4' energy: -116.829 flat angles C4'-P-C4' energy: -132.552 flat angles P-C4'-P energy: -110.223 tors. eta vs tors. theta energy: -204.247 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2137.059006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.059006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.053373 (E_RNA) where: Base-Base interactions energy: -1472.295 where: short stacking energy: -617.866 Base-Backbone interact. energy: -1.507 local terms energy: -666.250836 where: bonds (distance) C4'-P energy: -113.733 bonds (distance) P-C4' energy: -119.752 flat angles C4'-P-C4' energy: -141.932 flat angles P-C4'-P energy: -100.605 tors. eta vs tors. theta energy: -190.228 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2079.963351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.963351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.321130 (E_RNA) where: Base-Base interactions energy: -1430.441 where: short stacking energy: -625.603 Base-Backbone interact. energy: -2.923 local terms energy: -649.957708 where: bonds (distance) C4'-P energy: -112.540 bonds (distance) P-C4' energy: -111.868 flat angles C4'-P-C4' energy: -137.020 flat angles P-C4'-P energy: -88.354 tors. eta vs tors. theta energy: -200.175 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1963.378970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.378970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.466215 (E_RNA) where: Base-Base interactions energy: -1366.093 where: short stacking energy: -564.160 Base-Backbone interact. energy: 0.078 local terms energy: -601.451017 where: bonds (distance) C4'-P energy: -114.626 bonds (distance) P-C4' energy: -98.429 flat angles C4'-P-C4' energy: -129.328 flat angles P-C4'-P energy: -80.744 tors. eta vs tors. theta energy: -178.323 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1945.670451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.670451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.073474 (E_RNA) where: Base-Base interactions energy: -1342.137 where: short stacking energy: -551.721 Base-Backbone interact. energy: -3.830 local terms energy: -602.106488 where: bonds (distance) C4'-P energy: -106.112 bonds (distance) P-C4' energy: -101.701 flat angles C4'-P-C4' energy: -131.421 flat angles P-C4'-P energy: -84.138 tors. eta vs tors. theta energy: -178.735 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1797.195057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.195057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.101104 (E_RNA) where: Base-Base interactions energy: -1206.358 where: short stacking energy: -537.986 Base-Backbone interact. energy: -2.208 local terms energy: -601.534784 where: bonds (distance) C4'-P energy: -102.229 bonds (distance) P-C4' energy: -119.163 flat angles C4'-P-C4' energy: -136.911 flat angles P-C4'-P energy: -84.027 tors. eta vs tors. theta energy: -159.204 Dist. restrs. and SS energy: 12.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1684.363848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.363848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.602694 (E_RNA) where: Base-Base interactions energy: -1137.798 where: short stacking energy: -487.426 Base-Backbone interact. energy: -2.692 local terms energy: -546.113236 where: bonds (distance) C4'-P energy: -112.186 bonds (distance) P-C4' energy: -105.439 flat angles C4'-P-C4' energy: -108.850 flat angles P-C4'-P energy: -65.185 tors. eta vs tors. theta energy: -154.453 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1567.648057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.648057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.572994 (E_RNA) where: Base-Base interactions energy: -1082.506 where: short stacking energy: -432.422 Base-Backbone interact. energy: -3.912 local terms energy: -485.154978 where: bonds (distance) C4'-P energy: -100.996 bonds (distance) P-C4' energy: -108.194 flat angles C4'-P-C4' energy: -88.530 flat angles P-C4'-P energy: -71.476 tors. eta vs tors. theta energy: -115.959 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1549.218158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.218158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.154139 (E_RNA) where: Base-Base interactions energy: -1074.882 where: short stacking energy: -438.937 Base-Backbone interact. energy: -1.447 local terms energy: -478.824235 where: bonds (distance) C4'-P energy: -91.637 bonds (distance) P-C4' energy: -91.264 flat angles C4'-P-C4' energy: -104.481 flat angles P-C4'-P energy: -73.286 tors. eta vs tors. theta energy: -118.156 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2290.783307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.783307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.193759 (E_RNA) where: Base-Base interactions energy: -1589.908 where: short stacking energy: -657.840 Base-Backbone interact. energy: -2.137 local terms energy: -701.148293 where: bonds (distance) C4'-P energy: -115.598 bonds (distance) P-C4' energy: -135.243 flat angles C4'-P-C4' energy: -143.714 flat angles P-C4'-P energy: -99.046 tors. eta vs tors. theta energy: -207.547 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2161.358652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.358652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.262277 (E_RNA) where: Base-Base interactions energy: -1517.341 where: short stacking energy: -618.084 Base-Backbone interact. energy: 1.499 local terms energy: -655.420088 where: bonds (distance) C4'-P energy: -104.531 bonds (distance) P-C4' energy: -119.078 flat angles C4'-P-C4' energy: -142.677 flat angles P-C4'-P energy: -93.040 tors. eta vs tors. theta energy: -196.093 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2149.836447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.836447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.721901 (E_RNA) where: Base-Base interactions energy: -1474.409 where: short stacking energy: -642.414 Base-Backbone interact. energy: -3.906 local terms energy: -673.406850 where: bonds (distance) C4'-P energy: -119.162 bonds (distance) P-C4' energy: -117.109 flat angles C4'-P-C4' energy: -136.288 flat angles P-C4'-P energy: -93.475 tors. eta vs tors. theta energy: -207.372 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2060.502188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.502188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.725044 (E_RNA) where: Base-Base interactions energy: -1438.836 where: short stacking energy: -588.303 Base-Backbone interact. energy: 0.786 local terms energy: -624.674878 where: bonds (distance) C4'-P energy: -98.021 bonds (distance) P-C4' energy: -111.380 flat angles C4'-P-C4' energy: -134.651 flat angles P-C4'-P energy: -95.395 tors. eta vs tors. theta energy: -185.227 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: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1952.033082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.033082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.162063 (E_RNA) where: Base-Base interactions energy: -1329.597 where: short stacking energy: -577.750 Base-Backbone interact. energy: 3.233 local terms energy: -628.798384 where: bonds (distance) C4'-P energy: -104.366 bonds (distance) P-C4' energy: -115.586 flat angles C4'-P-C4' energy: -142.703 flat angles P-C4'-P energy: -80.562 tors. eta vs tors. theta energy: -185.582 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1985.012269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.012269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.995722 (E_RNA) where: Base-Base interactions energy: -1378.902 where: short stacking energy: -559.606 Base-Backbone interact. energy: -0.214 local terms energy: -609.880113 where: bonds (distance) C4'-P energy: -107.871 bonds (distance) P-C4' energy: -105.233 flat angles C4'-P-C4' energy: -126.895 flat angles P-C4'-P energy: -87.834 tors. eta vs tors. theta energy: -182.047 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1807.699210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.699210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.721647 (E_RNA) where: Base-Base interactions energy: -1224.488 where: short stacking energy: -548.825 Base-Backbone interact. energy: -1.714 local terms energy: -588.519710 where: bonds (distance) C4'-P energy: -96.046 bonds (distance) P-C4' energy: -115.267 flat angles C4'-P-C4' energy: -128.694 flat angles P-C4'-P energy: -80.100 tors. eta vs tors. theta energy: -168.413 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1670.756857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.756857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.076012 (E_RNA) where: Base-Base interactions energy: -1151.353 where: short stacking energy: -498.560 Base-Backbone interact. energy: 1.137 local terms energy: -523.860187 where: bonds (distance) C4'-P energy: -84.690 bonds (distance) P-C4' energy: -91.973 flat angles C4'-P-C4' energy: -123.821 flat angles P-C4'-P energy: -73.923 tors. eta vs tors. theta energy: -149.454 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1557.117988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.117988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.112883 (E_RNA) where: Base-Base interactions energy: -1047.256 where: short stacking energy: -455.670 Base-Backbone interact. energy: -1.661 local terms energy: -514.195015 where: bonds (distance) C4'-P energy: -101.772 bonds (distance) P-C4' energy: -116.164 flat angles C4'-P-C4' energy: -99.429 flat angles P-C4'-P energy: -73.735 tors. eta vs tors. theta energy: -123.095 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1517.883970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.883970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.488714 (E_RNA) where: Base-Base interactions energy: -1013.106 where: short stacking energy: -418.768 Base-Backbone interact. energy: 2.376 local terms energy: -510.758794 where: bonds (distance) C4'-P energy: -96.889 bonds (distance) P-C4' energy: -105.687 flat angles C4'-P-C4' energy: -107.942 flat angles P-C4'-P energy: -65.754 tors. eta vs tors. theta energy: -134.487 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2266.213569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.213569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.446658 (E_RNA) where: Base-Base interactions energy: -1569.563 where: short stacking energy: -651.696 Base-Backbone interact. energy: -2.388 local terms energy: -697.495064 where: bonds (distance) C4'-P energy: -122.949 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -138.424 flat angles P-C4'-P energy: -91.825 tors. eta vs tors. theta energy: -212.937 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2160.162777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.162777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.301669 (E_RNA) where: Base-Base interactions energy: -1515.972 where: short stacking energy: -623.904 Base-Backbone interact. energy: -1.886 local terms energy: -652.443414 where: bonds (distance) C4'-P energy: -110.222 bonds (distance) P-C4' energy: -125.021 flat angles C4'-P-C4' energy: -133.372 flat angles P-C4'-P energy: -83.558 tors. eta vs tors. theta energy: -200.271 Dist. restrs. and SS energy: 10.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2118.300852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.300852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.282362 (E_RNA) where: Base-Base interactions energy: -1457.860 where: short stacking energy: -620.311 Base-Backbone interact. energy: -1.118 local terms energy: -662.304498 where: bonds (distance) C4'-P energy: -123.437 bonds (distance) P-C4' energy: -108.095 flat angles C4'-P-C4' energy: -135.362 flat angles P-C4'-P energy: -94.323 tors. eta vs tors. theta energy: -201.087 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2103.779867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.779867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.850628 (E_RNA) where: Base-Base interactions energy: -1438.595 where: short stacking energy: -616.526 Base-Backbone interact. energy: -0.881 local terms energy: -666.375508 where: bonds (distance) C4'-P energy: -100.430 bonds (distance) P-C4' energy: -122.318 flat angles C4'-P-C4' energy: -148.263 flat angles P-C4'-P energy: -83.717 tors. eta vs tors. theta energy: -211.648 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1983.054901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.054901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.643244 (E_RNA) where: Base-Base interactions energy: -1375.383 where: short stacking energy: -557.543 Base-Backbone interact. energy: -4.919 local terms energy: -606.341731 where: bonds (distance) C4'-P energy: -100.876 bonds (distance) P-C4' energy: -116.998 flat angles C4'-P-C4' energy: -138.664 flat angles P-C4'-P energy: -67.164 tors. eta vs tors. theta energy: -182.640 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1919.066877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.066877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.508024 (E_RNA) where: Base-Base interactions energy: -1357.314 where: short stacking energy: -563.363 Base-Backbone interact. energy: 2.351 local terms energy: -567.545579 where: bonds (distance) C4'-P energy: -86.657 bonds (distance) P-C4' energy: -92.728 flat angles C4'-P-C4' energy: -124.533 flat angles P-C4'-P energy: -90.290 tors. eta vs tors. theta energy: -173.339 Dist. restrs. and SS energy: 3.441 (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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1785.198351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.198351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.387166 (E_RNA) where: Base-Base interactions energy: -1225.134 where: short stacking energy: -495.416 Base-Backbone interact. energy: -4.182 local terms energy: -559.070855 where: bonds (distance) C4'-P energy: -89.275 bonds (distance) P-C4' energy: -105.556 flat angles C4'-P-C4' energy: -121.614 flat angles P-C4'-P energy: -88.869 tors. eta vs tors. theta energy: -153.757 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1609.982827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.982827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.816409 (E_RNA) where: Base-Base interactions energy: -1104.751 where: short stacking energy: -454.499 Base-Backbone interact. energy: -0.209 local terms energy: -512.856638 where: bonds (distance) C4'-P energy: -93.219 bonds (distance) P-C4' energy: -95.977 flat angles C4'-P-C4' energy: -122.203 flat angles P-C4'-P energy: -76.284 tors. eta vs tors. theta energy: -125.173 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1592.392691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.392691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.977207 (E_RNA) where: Base-Base interactions energy: -1089.412 where: short stacking energy: -451.425 Base-Backbone interact. energy: 5.025 local terms energy: -510.589941 where: bonds (distance) C4'-P energy: -100.209 bonds (distance) P-C4' energy: -100.552 flat angles C4'-P-C4' energy: -110.202 flat angles P-C4'-P energy: -67.972 tors. eta vs tors. theta energy: -131.655 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1494.187035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.187035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.894881 (E_RNA) where: Base-Base interactions energy: -1019.225 where: short stacking energy: -439.184 Base-Backbone interact. energy: -4.471 local terms energy: -482.198482 where: bonds (distance) C4'-P energy: -94.803 bonds (distance) P-C4' energy: -90.294 flat angles C4'-P-C4' energy: -110.022 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -130.898 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2259.518167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.518167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.908814 (E_RNA) where: Base-Base interactions energy: -1546.471 where: short stacking energy: -655.170 Base-Backbone interact. energy: -3.432 local terms energy: -712.005347 where: bonds (distance) C4'-P energy: -127.613 bonds (distance) P-C4' energy: -141.873 flat angles C4'-P-C4' energy: -137.397 flat angles P-C4'-P energy: -90.955 tors. eta vs tors. theta energy: -214.167 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2191.270131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.270131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.866409 (E_RNA) where: Base-Base interactions energy: -1517.337 where: short stacking energy: -649.600 Base-Backbone interact. energy: -4.406 local terms energy: -678.123372 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -132.457 flat angles C4'-P-C4' energy: -127.029 flat angles P-C4'-P energy: -100.159 tors. eta vs tors. theta energy: -206.596 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2132.364970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.364970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.569802 (E_RNA) where: Base-Base interactions energy: -1483.815 where: short stacking energy: -611.113 Base-Backbone interact. energy: -0.447 local terms energy: -653.307874 where: bonds (distance) C4'-P energy: -120.053 bonds (distance) P-C4' energy: -104.786 flat angles C4'-P-C4' energy: -134.932 flat angles P-C4'-P energy: -97.163 tors. eta vs tors. theta energy: -196.374 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2112.770572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.770572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.362291 (E_RNA) where: Base-Base interactions energy: -1464.935 where: short stacking energy: -623.182 Base-Backbone interact. energy: 0.311 local terms energy: -650.738596 where: bonds (distance) C4'-P energy: -117.052 bonds (distance) P-C4' energy: -100.798 flat angles C4'-P-C4' energy: -136.050 flat angles P-C4'-P energy: -98.005 tors. eta vs tors. theta energy: -198.833 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1970.115379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.115379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.602845 (E_RNA) where: Base-Base interactions energy: -1341.773 where: short stacking energy: -573.205 Base-Backbone interact. energy: -2.127 local terms energy: -628.702611 where: bonds (distance) C4'-P energy: -107.644 bonds (distance) P-C4' energy: -110.003 flat angles C4'-P-C4' energy: -134.280 flat angles P-C4'-P energy: -94.600 tors. eta vs tors. theta energy: -182.176 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1873.535185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.535185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.242363 (E_RNA) where: Base-Base interactions energy: -1299.562 where: short stacking energy: -501.428 Base-Backbone interact. energy: 0.908 local terms energy: -579.588510 where: bonds (distance) C4'-P energy: -106.106 bonds (distance) P-C4' energy: -107.596 flat angles C4'-P-C4' energy: -122.917 flat angles P-C4'-P energy: -78.119 tors. eta vs tors. theta energy: -164.850 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1789.828101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.828101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.219679 (E_RNA) where: Base-Base interactions energy: -1253.808 where: short stacking energy: -532.779 Base-Backbone interact. energy: 0.384 local terms energy: -541.795740 where: bonds (distance) C4'-P energy: -86.391 bonds (distance) P-C4' energy: -104.700 flat angles C4'-P-C4' energy: -117.486 flat angles P-C4'-P energy: -74.992 tors. eta vs tors. theta energy: -158.225 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1609.192007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.192007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.621036 (E_RNA) where: Base-Base interactions energy: -1086.768 where: short stacking energy: -451.647 Base-Backbone interact. energy: -1.957 local terms energy: -523.896990 where: bonds (distance) C4'-P energy: -99.857 bonds (distance) P-C4' energy: -103.505 flat angles C4'-P-C4' energy: -114.799 flat angles P-C4'-P energy: -78.995 tors. eta vs tors. theta energy: -126.741 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1623.849719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.849719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.350273 (E_RNA) where: Base-Base interactions energy: -1144.363 where: short stacking energy: -481.086 Base-Backbone interact. energy: -0.821 local terms energy: -482.165641 where: bonds (distance) C4'-P energy: -87.683 bonds (distance) P-C4' energy: -103.599 flat angles C4'-P-C4' energy: -97.844 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -133.818 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1533.175617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.175617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.988585 (E_RNA) where: Base-Base interactions energy: -1058.899 where: short stacking energy: -445.924 Base-Backbone interact. energy: -0.664 local terms energy: -478.425075 where: bonds (distance) C4'-P energy: -89.430 bonds (distance) P-C4' energy: -86.822 flat angles C4'-P-C4' energy: -109.763 flat angles P-C4'-P energy: -72.923 tors. eta vs tors. theta energy: -119.486 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2291.006976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.006976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.222608 (E_RNA) where: Base-Base interactions energy: -1589.002 where: short stacking energy: -671.300 Base-Backbone interact. energy: -2.106 local terms energy: -702.114787 where: bonds (distance) C4'-P energy: -120.426 bonds (distance) P-C4' energy: -112.151 flat angles C4'-P-C4' energy: -145.255 flat angles P-C4'-P energy: -110.696 tors. eta vs tors. theta energy: -213.587 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2180.679364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.679364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.826167 (E_RNA) where: Base-Base interactions energy: -1525.964 where: short stacking energy: -648.932 Base-Backbone interact. energy: 0.605 local terms energy: -663.467122 where: bonds (distance) C4'-P energy: -112.566 bonds (distance) P-C4' energy: -123.118 flat angles C4'-P-C4' energy: -138.316 flat angles P-C4'-P energy: -92.951 tors. eta vs tors. theta energy: -196.516 Dist. restrs. and SS energy: 8.147 (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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2115.387623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.387623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.310568 (E_RNA) where: Base-Base interactions energy: -1463.072 where: short stacking energy: -626.177 Base-Backbone interact. energy: 2.123 local terms energy: -656.361528 where: bonds (distance) C4'-P energy: -113.726 bonds (distance) P-C4' energy: -106.692 flat angles C4'-P-C4' energy: -133.372 flat angles P-C4'-P energy: -98.680 tors. eta vs tors. theta energy: -203.892 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2079.229795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.229795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.516597 (E_RNA) where: Base-Base interactions energy: -1433.061 where: short stacking energy: -582.556 Base-Backbone interact. energy: -1.492 local terms energy: -647.963587 where: bonds (distance) C4'-P energy: -110.323 bonds (distance) P-C4' energy: -114.386 flat angles C4'-P-C4' energy: -135.342 flat angles P-C4'-P energy: -93.300 tors. eta vs tors. theta energy: -194.612 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1994.184905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.184905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.085989 (E_RNA) where: Base-Base interactions energy: -1374.543 where: short stacking energy: -572.400 Base-Backbone interact. energy: 0.685 local terms energy: -624.227158 where: bonds (distance) C4'-P energy: -107.081 bonds (distance) P-C4' energy: -114.457 flat angles C4'-P-C4' energy: -137.222 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -176.893 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1896.992449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.992449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.586259 (E_RNA) where: Base-Base interactions energy: -1316.890 where: short stacking energy: -538.082 Base-Backbone interact. energy: 2.271 local terms energy: -584.967397 where: bonds (distance) C4'-P energy: -114.344 bonds (distance) P-C4' energy: -109.399 flat angles C4'-P-C4' energy: -122.418 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -178.921 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1792.051062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.051062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.305700 (E_RNA) where: Base-Base interactions energy: -1226.194 where: short stacking energy: -504.963 Base-Backbone interact. energy: -1.687 local terms energy: -566.424707 where: bonds (distance) C4'-P energy: -107.835 bonds (distance) P-C4' energy: -98.522 flat angles C4'-P-C4' energy: -122.320 flat angles P-C4'-P energy: -84.000 tors. eta vs tors. theta energy: -153.747 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1609.998659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.998659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.249529 (E_RNA) where: Base-Base interactions energy: -1090.603 where: short stacking energy: -436.145 Base-Backbone interact. energy: 2.501 local terms energy: -525.147481 where: bonds (distance) C4'-P energy: -112.850 bonds (distance) P-C4' energy: -93.365 flat angles C4'-P-C4' energy: -109.208 flat angles P-C4'-P energy: -72.381 tors. eta vs tors. theta energy: -137.343 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1563.779632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.779632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.701043 (E_RNA) where: Base-Base interactions energy: -1060.962 where: short stacking energy: -433.890 Base-Backbone interact. energy: 0.057 local terms energy: -505.796307 where: bonds (distance) C4'-P energy: -94.398 bonds (distance) P-C4' energy: -91.245 flat angles C4'-P-C4' energy: -118.542 flat angles P-C4'-P energy: -75.625 tors. eta vs tors. theta energy: -125.987 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1546.164953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.164953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.598409 (E_RNA) where: Base-Base interactions energy: -1072.604 where: short stacking energy: -433.418 Base-Backbone interact. energy: -2.167 local terms energy: -475.827186 where: bonds (distance) C4'-P energy: -69.575 bonds (distance) P-C4' energy: -92.648 flat angles C4'-P-C4' energy: -115.066 flat angles P-C4'-P energy: -72.822 tors. eta vs tors. theta energy: -125.716 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2266.883140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.883140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.059511 (E_RNA) where: Base-Base interactions energy: -1579.422 where: short stacking energy: -673.737 Base-Backbone interact. energy: -1.143 local terms energy: -688.493993 where: bonds (distance) C4'-P energy: -115.834 bonds (distance) P-C4' energy: -115.779 flat angles C4'-P-C4' energy: -145.879 flat angles P-C4'-P energy: -95.427 tors. eta vs tors. theta energy: -215.574 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2210.919521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.919521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.093465 (E_RNA) where: Base-Base interactions energy: -1543.364 where: short stacking energy: -633.304 Base-Backbone interact. energy: -4.032 local terms energy: -672.697659 where: bonds (distance) C4'-P energy: -110.387 bonds (distance) P-C4' energy: -113.648 flat angles C4'-P-C4' energy: -138.590 flat angles P-C4'-P energy: -103.667 tors. eta vs tors. theta energy: -206.405 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2149.298271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.298271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.983002 (E_RNA) where: Base-Base interactions energy: -1474.808 where: short stacking energy: -624.748 Base-Backbone interact. energy: -3.002 local terms energy: -674.172621 where: bonds (distance) C4'-P energy: -116.074 bonds (distance) P-C4' energy: -118.826 flat angles C4'-P-C4' energy: -139.945 flat angles P-C4'-P energy: -90.889 tors. eta vs tors. theta energy: -208.438 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2107.307228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.307228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.485655 (E_RNA) where: Base-Base interactions energy: -1471.941 where: short stacking energy: -606.522 Base-Backbone interact. energy: -1.568 local terms energy: -636.977324 where: bonds (distance) C4'-P energy: -106.265 bonds (distance) P-C4' energy: -122.601 flat angles C4'-P-C4' energy: -133.372 flat angles P-C4'-P energy: -86.101 tors. eta vs tors. theta energy: -188.638 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1989.642974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.642974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.942982 (E_RNA) where: Base-Base interactions energy: -1347.574 where: short stacking energy: -580.064 Base-Backbone interact. energy: -0.951 local terms energy: -645.418668 where: bonds (distance) C4'-P energy: -119.525 bonds (distance) P-C4' energy: -121.545 flat angles C4'-P-C4' energy: -132.540 flat angles P-C4'-P energy: -91.595 tors. eta vs tors. theta energy: -180.213 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: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1867.774211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.774211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.827127 (E_RNA) where: Base-Base interactions energy: -1292.724 where: short stacking energy: -539.389 Base-Backbone interact. energy: -0.605 local terms energy: -578.498134 where: bonds (distance) C4'-P energy: -92.922 bonds (distance) P-C4' energy: -108.098 flat angles C4'-P-C4' energy: -126.972 flat angles P-C4'-P energy: -70.284 tors. eta vs tors. theta energy: -180.222 Dist. restrs. and SS energy: 4.053 (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: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1828.349613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.349613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.039766 (E_RNA) where: Base-Base interactions energy: -1264.152 where: short stacking energy: -530.099 Base-Backbone interact. energy: 1.291 local terms energy: -568.178811 where: bonds (distance) C4'-P energy: -96.677 bonds (distance) P-C4' energy: -98.509 flat angles C4'-P-C4' energy: -123.905 flat angles P-C4'-P energy: -90.240 tors. eta vs tors. theta energy: -158.847 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1658.658467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.658467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.531803 (E_RNA) where: Base-Base interactions energy: -1116.219 where: short stacking energy: -466.636 Base-Backbone interact. energy: -3.489 local terms energy: -541.823871 where: bonds (distance) C4'-P energy: -112.354 bonds (distance) P-C4' energy: -106.501 flat angles C4'-P-C4' energy: -120.069 flat angles P-C4'-P energy: -72.190 tors. eta vs tors. theta energy: -130.711 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1592.781795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.781795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.848594 (E_RNA) where: Base-Base interactions energy: -1079.693 where: short stacking energy: -413.430 Base-Backbone interact. energy: -0.301 local terms energy: -515.854361 where: bonds (distance) C4'-P energy: -101.761 bonds (distance) P-C4' energy: -99.776 flat angles C4'-P-C4' energy: -114.582 flat angles P-C4'-P energy: -77.710 tors. eta vs tors. theta energy: -122.026 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1508.281547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.281547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.048303 (E_RNA) where: Base-Base interactions energy: -1048.336 where: short stacking energy: -457.451 Base-Backbone interact. energy: -0.264 local terms energy: -464.448173 where: bonds (distance) C4'-P energy: -74.536 bonds (distance) P-C4' energy: -103.317 flat angles C4'-P-C4' energy: -99.109 flat angles P-C4'-P energy: -60.642 tors. eta vs tors. theta energy: -126.844 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2261.358306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.358306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.637621 (E_RNA) where: Base-Base interactions energy: -1569.198 where: short stacking energy: -665.186 Base-Backbone interact. energy: -3.951 local terms energy: -690.488140 where: bonds (distance) C4'-P energy: -114.098 bonds (distance) P-C4' energy: -127.565 flat angles C4'-P-C4' energy: -145.836 flat angles P-C4'-P energy: -98.313 tors. eta vs tors. theta energy: -204.677 Dist. restrs. and SS energy: 2.279 (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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2191.111062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.111062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.825539 (E_RNA) where: Base-Base interactions energy: -1520.392 where: short stacking energy: -632.218 Base-Backbone interact. energy: -3.679 local terms energy: -676.754049 where: bonds (distance) C4'-P energy: -108.222 bonds (distance) P-C4' energy: -119.854 flat angles C4'-P-C4' energy: -142.301 flat angles P-C4'-P energy: -95.349 tors. eta vs tors. theta energy: -211.028 Dist. restrs. and SS energy: 9.714 (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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2141.125379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.125379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.715388 (E_RNA) where: Base-Base interactions energy: -1483.506 where: short stacking energy: -600.405 Base-Backbone interact. energy: -0.157 local terms energy: -661.052433 where: bonds (distance) C4'-P energy: -109.174 bonds (distance) P-C4' energy: -112.820 flat angles C4'-P-C4' energy: -137.223 flat angles P-C4'-P energy: -96.399 tors. eta vs tors. theta energy: -205.435 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2060.703790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.703790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.598752 (E_RNA) where: Base-Base interactions energy: -1432.230 where: short stacking energy: -610.731 Base-Backbone interact. energy: -2.563 local terms energy: -628.805955 where: bonds (distance) C4'-P energy: -114.576 bonds (distance) P-C4' energy: -108.163 flat angles C4'-P-C4' energy: -130.174 flat angles P-C4'-P energy: -86.596 tors. eta vs tors. theta energy: -189.297 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1940.487990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.487990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.736914 (E_RNA) where: Base-Base interactions energy: -1345.479 where: short stacking energy: -552.370 Base-Backbone interact. energy: -0.543 local terms energy: -597.714989 where: bonds (distance) C4'-P energy: -101.365 bonds (distance) P-C4' energy: -114.388 flat angles C4'-P-C4' energy: -123.235 flat angles P-C4'-P energy: -88.604 tors. eta vs tors. theta energy: -170.123 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1875.348066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.348066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.682845 (E_RNA) where: Base-Base interactions energy: -1311.968 where: short stacking energy: -520.795 Base-Backbone interact. energy: -2.506 local terms energy: -563.209025 where: bonds (distance) C4'-P energy: -103.075 bonds (distance) P-C4' energy: -98.051 flat angles C4'-P-C4' energy: -127.084 flat angles P-C4'-P energy: -76.122 tors. eta vs tors. theta energy: -158.878 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1814.975498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.975498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.054226 (E_RNA) where: Base-Base interactions energy: -1227.884 where: short stacking energy: -504.688 Base-Backbone interact. energy: -1.026 local terms energy: -591.144037 where: bonds (distance) C4'-P energy: -118.823 bonds (distance) P-C4' energy: -121.599 flat angles C4'-P-C4' energy: -124.760 flat angles P-C4'-P energy: -70.071 tors. eta vs tors. theta energy: -155.891 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1654.187110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.187110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.713445 (E_RNA) where: Base-Base interactions energy: -1109.302 where: short stacking energy: -478.650 Base-Backbone interact. energy: -2.076 local terms energy: -546.335301 where: bonds (distance) C4'-P energy: -111.547 bonds (distance) P-C4' energy: -92.917 flat angles C4'-P-C4' energy: -118.242 flat angles P-C4'-P energy: -86.635 tors. eta vs tors. theta energy: -136.994 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1597.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.218024 (E_RNA) where: Base-Base interactions energy: -1084.896 where: short stacking energy: -455.805 Base-Backbone interact. energy: 1.041 local terms energy: -518.362886 where: bonds (distance) C4'-P energy: -89.024 bonds (distance) P-C4' energy: -109.250 flat angles C4'-P-C4' energy: -118.365 flat angles P-C4'-P energy: -69.673 tors. eta vs tors. theta energy: -132.051 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1485.814910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.814910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.697822 (E_RNA) where: Base-Base interactions energy: -1020.792 where: short stacking energy: -416.122 Base-Backbone interact. energy: -1.468 local terms energy: -467.437345 where: bonds (distance) C4'-P energy: -100.331 bonds (distance) P-C4' energy: -81.839 flat angles C4'-P-C4' energy: -102.347 flat angles P-C4'-P energy: -64.098 tors. eta vs tors. theta energy: -118.822 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2295.209147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.209147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.626802 (E_RNA) where: Base-Base interactions energy: -1578.338 where: short stacking energy: -652.660 Base-Backbone interact. energy: -2.246 local terms energy: -718.042167 where: bonds (distance) C4'-P energy: -119.826 bonds (distance) P-C4' energy: -131.782 flat angles C4'-P-C4' energy: -147.257 flat angles P-C4'-P energy: -108.048 tors. eta vs tors. theta energy: -211.129 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2203.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.635330 (E_RNA) where: Base-Base interactions energy: -1527.804 where: short stacking energy: -633.963 Base-Backbone interact. energy: 0.372 local terms energy: -684.203354 where: bonds (distance) C4'-P energy: -122.131 bonds (distance) P-C4' energy: -118.001 flat angles C4'-P-C4' energy: -141.746 flat angles P-C4'-P energy: -89.216 tors. eta vs tors. theta energy: -213.110 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2132.980286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.980286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.720382 (E_RNA) where: Base-Base interactions energy: -1445.149 where: short stacking energy: -612.490 Base-Backbone interact. energy: -2.202 local terms energy: -692.368964 where: bonds (distance) C4'-P energy: -123.040 bonds (distance) P-C4' energy: -122.141 flat angles C4'-P-C4' energy: -136.956 flat angles P-C4'-P energy: -101.970 tors. eta vs tors. theta energy: -208.263 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2118.597006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.597006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.863157 (E_RNA) where: Base-Base interactions energy: -1472.656 where: short stacking energy: -616.635 Base-Backbone interact. energy: -1.963 local terms energy: -646.244022 where: bonds (distance) C4'-P energy: -109.169 bonds (distance) P-C4' energy: -104.732 flat angles C4'-P-C4' energy: -137.030 flat angles P-C4'-P energy: -90.504 tors. eta vs tors. theta energy: -204.808 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1989.775660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.775660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.993957 (E_RNA) where: Base-Base interactions energy: -1375.855 where: short stacking energy: -571.130 Base-Backbone interact. energy: 1.034 local terms energy: -617.172302 where: bonds (distance) C4'-P energy: -98.475 bonds (distance) P-C4' energy: -109.576 flat angles C4'-P-C4' energy: -134.056 flat angles P-C4'-P energy: -88.905 tors. eta vs tors. theta energy: -186.160 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1868.344719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.344719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.050154 (E_RNA) where: Base-Base interactions energy: -1288.268 where: short stacking energy: -540.752 Base-Backbone interact. energy: -2.179 local terms energy: -580.603124 where: bonds (distance) C4'-P energy: -97.975 bonds (distance) P-C4' energy: -108.012 flat angles C4'-P-C4' energy: -116.546 flat angles P-C4'-P energy: -85.422 tors. eta vs tors. theta energy: -172.647 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1844.612339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.612339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.858658 (E_RNA) where: Base-Base interactions energy: -1267.914 where: short stacking energy: -540.294 Base-Backbone interact. energy: -2.207 local terms energy: -577.738588 where: bonds (distance) C4'-P energy: -103.770 bonds (distance) P-C4' energy: -109.341 flat angles C4'-P-C4' energy: -128.066 flat angles P-C4'-P energy: -69.171 tors. eta vs tors. theta energy: -167.390 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1654.632813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.632813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.410173 (E_RNA) where: Base-Base interactions energy: -1157.986 where: short stacking energy: -514.403 Base-Backbone interact. energy: 2.048 local terms energy: -500.472378 where: bonds (distance) C4'-P energy: -83.987 bonds (distance) P-C4' energy: -97.333 flat angles C4'-P-C4' energy: -110.784 flat angles P-C4'-P energy: -71.268 tors. eta vs tors. theta energy: -137.102 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1567.770466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.770466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.408145 (E_RNA) where: Base-Base interactions energy: -1071.401 where: short stacking energy: -434.298 Base-Backbone interact. energy: 3.737 local terms energy: -503.744901 where: bonds (distance) C4'-P energy: -100.201 bonds (distance) P-C4' energy: -102.671 flat angles C4'-P-C4' energy: -122.434 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -128.029 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1575.339888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.339888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.279387 (E_RNA) where: Base-Base interactions energy: -1100.084 where: short stacking energy: -458.766 Base-Backbone interact. energy: 4.115 local terms energy: -483.311069 where: bonds (distance) C4'-P energy: -85.713 bonds (distance) P-C4' energy: -97.201 flat angles C4'-P-C4' energy: -104.096 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -125.934 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2278.145568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.145568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.906738 (E_RNA) where: Base-Base interactions energy: -1592.685 where: short stacking energy: -663.774 Base-Backbone interact. energy: -0.509 local terms energy: -687.713376 where: bonds (distance) C4'-P energy: -123.646 bonds (distance) P-C4' energy: -116.421 flat angles C4'-P-C4' energy: -136.326 flat angles P-C4'-P energy: -100.237 tors. eta vs tors. theta energy: -211.083 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2189.158960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.158960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.890687 (E_RNA) where: Base-Base interactions energy: -1523.765 where: short stacking energy: -634.558 Base-Backbone interact. energy: 3.424 local terms energy: -675.550361 where: bonds (distance) C4'-P energy: -128.047 bonds (distance) P-C4' energy: -114.175 flat angles C4'-P-C4' energy: -133.778 flat angles P-C4'-P energy: -92.160 tors. eta vs tors. theta energy: -207.390 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2130.874692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.874692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.503277 (E_RNA) where: Base-Base interactions energy: -1499.079 where: short stacking energy: -619.666 Base-Backbone interact. energy: 2.483 local terms energy: -638.907453 where: bonds (distance) C4'-P energy: -102.359 bonds (distance) P-C4' energy: -111.178 flat angles C4'-P-C4' energy: -141.227 flat angles P-C4'-P energy: -83.082 tors. eta vs tors. theta energy: -201.062 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2069.734687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.734687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.185000 (E_RNA) where: Base-Base interactions energy: -1435.398 where: short stacking energy: -598.461 Base-Backbone interact. energy: -1.733 local terms energy: -636.054544 where: bonds (distance) C4'-P energy: -106.249 bonds (distance) P-C4' energy: -112.438 flat angles C4'-P-C4' energy: -134.123 flat angles P-C4'-P energy: -82.447 tors. eta vs tors. theta energy: -200.797 Dist. restrs. and SS energy: 3.450 (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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1991.227730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.227730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.705574 (E_RNA) where: Base-Base interactions energy: -1380.354 where: short stacking energy: -585.743 Base-Backbone interact. energy: 1.716 local terms energy: -615.067062 where: bonds (distance) C4'-P energy: -104.919 bonds (distance) P-C4' energy: -118.066 flat angles C4'-P-C4' energy: -126.126 flat angles P-C4'-P energy: -78.241 tors. eta vs tors. theta energy: -187.715 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1892.219625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.219625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.772410 (E_RNA) where: Base-Base interactions energy: -1275.631 where: short stacking energy: -552.222 Base-Backbone interact. energy: -3.972 local terms energy: -617.169445 where: bonds (distance) C4'-P energy: -113.633 bonds (distance) P-C4' energy: -99.941 flat angles C4'-P-C4' energy: -129.352 flat angles P-C4'-P energy: -91.239 tors. eta vs tors. theta energy: -183.004 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1800.929609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.929609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.809974 (E_RNA) where: Base-Base interactions energy: -1257.224 where: short stacking energy: -513.411 Base-Backbone interact. energy: -2.342 local terms energy: -545.244468 where: bonds (distance) C4'-P energy: -100.996 bonds (distance) P-C4' energy: -94.782 flat angles C4'-P-C4' energy: -117.126 flat angles P-C4'-P energy: -78.547 tors. eta vs tors. theta energy: -153.793 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1689.970038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.970038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.856958 (E_RNA) where: Base-Base interactions energy: -1167.360 where: short stacking energy: -486.368 Base-Backbone interact. energy: 0.868 local terms energy: -526.364660 where: bonds (distance) C4'-P energy: -69.327 bonds (distance) P-C4' energy: -100.025 flat angles C4'-P-C4' energy: -120.229 flat angles P-C4'-P energy: -82.997 tors. eta vs tors. theta energy: -153.786 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1607.026297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.026297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.825761 (E_RNA) where: Base-Base interactions energy: -1102.668 where: short stacking energy: -444.197 Base-Backbone interact. energy: 2.253 local terms energy: -510.410283 where: bonds (distance) C4'-P energy: -93.696 bonds (distance) P-C4' energy: -114.746 flat angles C4'-P-C4' energy: -102.004 flat angles P-C4'-P energy: -74.838 tors. eta vs tors. theta energy: -125.127 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1538.258847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.258847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.872118 (E_RNA) where: Base-Base interactions energy: -1071.713 where: short stacking energy: -417.825 Base-Backbone interact. energy: 3.172 local terms energy: -473.331095 where: bonds (distance) C4'-P energy: -70.142 bonds (distance) P-C4' energy: -93.951 flat angles C4'-P-C4' energy: -123.929 flat angles P-C4'-P energy: -63.418 tors. eta vs tors. theta energy: -121.890 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2281.185520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.185520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.642706 (E_RNA) where: Base-Base interactions energy: -1600.729 where: short stacking energy: -639.634 Base-Backbone interact. energy: -2.913 local terms energy: -680.001205 where: bonds (distance) C4'-P energy: -127.496 bonds (distance) P-C4' energy: -107.067 flat angles C4'-P-C4' energy: -146.926 flat angles P-C4'-P energy: -88.340 tors. eta vs tors. theta energy: -210.172 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2157.600150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.600150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.659330 (E_RNA) where: Base-Base interactions energy: -1465.640 where: short stacking energy: -629.472 Base-Backbone interact. energy: -2.739 local terms energy: -696.279670 where: bonds (distance) C4'-P energy: -117.672 bonds (distance) P-C4' energy: -123.761 flat angles C4'-P-C4' energy: -147.495 flat angles P-C4'-P energy: -100.121 tors. eta vs tors. theta energy: -207.230 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2145.013269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.013269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.394909 (E_RNA) where: Base-Base interactions energy: -1474.700 where: short stacking energy: -599.612 Base-Backbone interact. energy: -3.724 local terms energy: -670.970111 where: bonds (distance) C4'-P energy: -127.087 bonds (distance) P-C4' energy: -123.357 flat angles C4'-P-C4' energy: -134.649 flat angles P-C4'-P energy: -94.750 tors. eta vs tors. theta energy: -191.127 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2088.834119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.834119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.065303 (E_RNA) where: Base-Base interactions energy: -1438.486 where: short stacking energy: -604.149 Base-Backbone interact. energy: 0.402 local terms energy: -652.981598 where: bonds (distance) C4'-P energy: -104.190 bonds (distance) P-C4' energy: -129.036 flat angles C4'-P-C4' energy: -138.053 flat angles P-C4'-P energy: -80.573 tors. eta vs tors. theta energy: -201.129 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1970.601743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.601743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.303119 (E_RNA) where: Base-Base interactions energy: -1370.635 where: short stacking energy: -570.388 Base-Backbone interact. energy: 3.530 local terms energy: -606.197577 where: bonds (distance) C4'-P energy: -102.410 bonds (distance) P-C4' energy: -105.979 flat angles C4'-P-C4' energy: -112.588 flat angles P-C4'-P energy: -100.356 tors. eta vs tors. theta energy: -184.864 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1878.876801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.876801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.409224 (E_RNA) where: Base-Base interactions energy: -1283.211 where: short stacking energy: -563.219 Base-Backbone interact. energy: 1.645 local terms energy: -600.843552 where: bonds (distance) C4'-P energy: -114.471 bonds (distance) P-C4' energy: -107.256 flat angles C4'-P-C4' energy: -122.137 flat angles P-C4'-P energy: -72.163 tors. eta vs tors. theta energy: -184.817 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1793.454267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.454267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.783697 (E_RNA) where: Base-Base interactions energy: -1217.469 where: short stacking energy: -487.149 Base-Backbone interact. energy: -2.073 local terms energy: -577.241928 where: bonds (distance) C4'-P energy: -109.118 bonds (distance) P-C4' energy: -103.186 flat angles C4'-P-C4' energy: -131.129 flat angles P-C4'-P energy: -86.788 tors. eta vs tors. theta energy: -147.021 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1675.788295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.788295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.670984 (E_RNA) where: Base-Base interactions energy: -1159.240 where: short stacking energy: -475.596 Base-Backbone interact. energy: 0.787 local terms energy: -523.217433 where: bonds (distance) C4'-P energy: -104.904 bonds (distance) P-C4' energy: -101.971 flat angles C4'-P-C4' energy: -112.593 flat angles P-C4'-P energy: -54.813 tors. eta vs tors. theta energy: -148.937 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1613.620757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.620757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.225940 (E_RNA) where: Base-Base interactions energy: -1082.260 where: short stacking energy: -458.401 Base-Backbone interact. energy: 1.108 local terms energy: -534.074538 where: bonds (distance) C4'-P energy: -103.986 bonds (distance) P-C4' energy: -100.215 flat angles C4'-P-C4' energy: -117.798 flat angles P-C4'-P energy: -84.203 tors. eta vs tors. theta energy: -127.873 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1525.114260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.114260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.562131 (E_RNA) where: Base-Base interactions energy: -1049.957 where: short stacking energy: -422.871 Base-Backbone interact. energy: 0.392 local terms energy: -478.997901 where: bonds (distance) C4'-P energy: -100.676 bonds (distance) P-C4' energy: -96.194 flat angles C4'-P-C4' energy: -115.440 flat angles P-C4'-P energy: -59.334 tors. eta vs tors. theta energy: -107.354 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2269.077974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.077974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.496100 (E_RNA) where: Base-Base interactions energy: -1587.312 where: short stacking energy: -652.929 Base-Backbone interact. energy: -3.322 local terms energy: -681.861714 where: bonds (distance) C4'-P energy: -122.570 bonds (distance) P-C4' energy: -111.934 flat angles C4'-P-C4' energy: -145.908 flat angles P-C4'-P energy: -94.241 tors. eta vs tors. theta energy: -207.210 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2153.994673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.994673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.680553 (E_RNA) where: Base-Base interactions energy: -1497.403 where: short stacking energy: -632.476 Base-Backbone interact. energy: -2.812 local terms energy: -658.465997 where: bonds (distance) C4'-P energy: -119.963 bonds (distance) P-C4' energy: -124.255 flat angles C4'-P-C4' energy: -129.746 flat angles P-C4'-P energy: -77.516 tors. eta vs tors. theta energy: -206.986 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2146.325438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.325438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.315089 (E_RNA) where: Base-Base interactions energy: -1485.197 where: short stacking energy: -642.846 Base-Backbone interact. energy: -1.015 local terms energy: -667.103220 where: bonds (distance) C4'-P energy: -114.589 bonds (distance) P-C4' energy: -126.145 flat angles C4'-P-C4' energy: -145.056 flat angles P-C4'-P energy: -81.584 tors. eta vs tors. theta energy: -199.729 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2040.452127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.452127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.196304 (E_RNA) where: Base-Base interactions energy: -1410.202 where: short stacking energy: -581.465 Base-Backbone interact. energy: -2.576 local terms energy: -630.417574 where: bonds (distance) C4'-P energy: -120.829 bonds (distance) P-C4' energy: -108.472 flat angles C4'-P-C4' energy: -123.254 flat angles P-C4'-P energy: -89.431 tors. eta vs tors. theta energy: -188.430 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2024.397021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.397021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.029775 (E_RNA) where: Base-Base interactions energy: -1394.023 where: short stacking energy: -587.476 Base-Backbone interact. energy: -1.029 local terms energy: -630.978188 where: bonds (distance) C4'-P energy: -113.391 bonds (distance) P-C4' energy: -111.742 flat angles C4'-P-C4' energy: -134.581 flat angles P-C4'-P energy: -81.330 tors. eta vs tors. theta energy: -189.934 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1905.922182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.922182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.018763 (E_RNA) where: Base-Base interactions energy: -1305.015 where: short stacking energy: -552.249 Base-Backbone interact. energy: 3.240 local terms energy: -606.243634 where: bonds (distance) C4'-P energy: -103.075 bonds (distance) P-C4' energy: -121.162 flat angles C4'-P-C4' energy: -126.235 flat angles P-C4'-P energy: -90.268 tors. eta vs tors. theta energy: -165.504 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1817.741749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.741749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.935481 (E_RNA) where: Base-Base interactions energy: -1264.885 where: short stacking energy: -512.665 Base-Backbone interact. energy: -1.418 local terms energy: -554.632635 where: bonds (distance) C4'-P energy: -100.333 bonds (distance) P-C4' energy: -99.522 flat angles C4'-P-C4' energy: -125.965 flat angles P-C4'-P energy: -79.304 tors. eta vs tors. theta energy: -149.509 Dist. restrs. and SS energy: 3.194 (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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1684.530160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.530160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.063727 (E_RNA) where: Base-Base interactions energy: -1177.185 where: short stacking energy: -475.330 Base-Backbone interact. energy: 0.457 local terms energy: -511.335883 where: bonds (distance) C4'-P energy: -82.667 bonds (distance) P-C4' energy: -106.902 flat angles C4'-P-C4' energy: -116.456 flat angles P-C4'-P energy: -73.664 tors. eta vs tors. theta energy: -131.647 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1607.755875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.755875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.806638 (E_RNA) where: Base-Base interactions energy: -1084.614 where: short stacking energy: -444.379 Base-Backbone interact. energy: -0.685 local terms energy: -526.508383 where: bonds (distance) C4'-P energy: -91.994 bonds (distance) P-C4' energy: -108.157 flat angles C4'-P-C4' energy: -117.295 flat angles P-C4'-P energy: -79.450 tors. eta vs tors. theta energy: -129.614 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1473.433263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.433263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.948760 (E_RNA) where: Base-Base interactions energy: -993.713 where: short stacking energy: -413.913 Base-Backbone interact. energy: -0.285 local terms energy: -482.950894 where: bonds (distance) C4'-P energy: -102.263 bonds (distance) P-C4' energy: -83.030 flat angles C4'-P-C4' energy: -132.929 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -111.732 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2289.799050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.799050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.221414 (E_RNA) where: Base-Base interactions energy: -1578.408 where: short stacking energy: -665.063 Base-Backbone interact. energy: -1.915 local terms energy: -710.898195 where: bonds (distance) C4'-P energy: -136.126 bonds (distance) P-C4' energy: -122.141 flat angles C4'-P-C4' energy: -151.265 flat angles P-C4'-P energy: -92.050 tors. eta vs tors. theta energy: -209.316 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2194.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.988391 (E_RNA) where: Base-Base interactions energy: -1510.159 where: short stacking energy: -630.958 Base-Backbone interact. energy: 0.372 local terms energy: -686.201388 where: bonds (distance) C4'-P energy: -108.796 bonds (distance) P-C4' energy: -134.453 flat angles C4'-P-C4' energy: -134.591 flat angles P-C4'-P energy: -96.353 tors. eta vs tors. theta energy: -212.008 Dist. restrs. and SS energy: 1.522 (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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2127.182322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.182322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.334981 (E_RNA) where: Base-Base interactions energy: -1492.283 where: short stacking energy: -603.953 Base-Backbone interact. energy: -0.691 local terms energy: -641.360648 where: bonds (distance) C4'-P energy: -108.408 bonds (distance) P-C4' energy: -104.581 flat angles C4'-P-C4' energy: -124.749 flat angles P-C4'-P energy: -106.280 tors. eta vs tors. theta energy: -197.342 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2036.915449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.915449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.578335 (E_RNA) where: Base-Base interactions energy: -1414.404 where: short stacking energy: -574.230 Base-Backbone interact. energy: -0.911 local terms energy: -623.263305 where: bonds (distance) C4'-P energy: -112.474 bonds (distance) P-C4' energy: -114.038 flat angles C4'-P-C4' energy: -131.554 flat angles P-C4'-P energy: -87.473 tors. eta vs tors. theta energy: -177.725 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1935.397941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.397941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.966230 (E_RNA) where: Base-Base interactions energy: -1342.883 where: short stacking energy: -547.494 Base-Backbone interact. energy: 0.959 local terms energy: -596.042130 where: bonds (distance) C4'-P energy: -101.738 bonds (distance) P-C4' energy: -115.426 flat angles C4'-P-C4' energy: -126.068 flat angles P-C4'-P energy: -81.829 tors. eta vs tors. theta energy: -170.981 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1873.907859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.907859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.575524 (E_RNA) where: Base-Base interactions energy: -1293.013 where: short stacking energy: -551.104 Base-Backbone interact. energy: -0.472 local terms energy: -582.090601 where: bonds (distance) C4'-P energy: -101.814 bonds (distance) P-C4' energy: -86.970 flat angles C4'-P-C4' energy: -136.122 flat angles P-C4'-P energy: -87.706 tors. eta vs tors. theta energy: -169.480 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1822.385351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.385351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.730136 (E_RNA) where: Base-Base interactions energy: -1234.297 where: short stacking energy: -519.417 Base-Backbone interact. energy: -3.887 local terms energy: -589.546501 where: bonds (distance) C4'-P energy: -107.330 bonds (distance) P-C4' energy: -108.180 flat angles C4'-P-C4' energy: -124.434 flat angles P-C4'-P energy: -78.877 tors. eta vs tors. theta energy: -170.726 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1688.510176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.510176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.873399 (E_RNA) where: Base-Base interactions energy: -1157.558 where: short stacking energy: -482.864 Base-Backbone interact. energy: -0.969 local terms energy: -534.346632 where: bonds (distance) C4'-P energy: -78.733 bonds (distance) P-C4' energy: -109.527 flat angles C4'-P-C4' energy: -123.012 flat angles P-C4'-P energy: -72.412 tors. eta vs tors. theta energy: -150.662 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1567.004972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.004972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.074809 (E_RNA) where: Base-Base interactions energy: -1050.836 where: short stacking energy: -429.129 Base-Backbone interact. energy: -1.575 local terms energy: -519.663002 where: bonds (distance) C4'-P energy: -108.546 bonds (distance) P-C4' energy: -110.901 flat angles C4'-P-C4' energy: -100.133 flat angles P-C4'-P energy: -76.542 tors. eta vs tors. theta energy: -123.541 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1505.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.436036 (E_RNA) where: Base-Base interactions energy: -1058.064 where: short stacking energy: -426.118 Base-Backbone interact. energy: 6.210 local terms energy: -458.581391 where: bonds (distance) C4'-P energy: -85.245 bonds (distance) P-C4' energy: -89.248 flat angles C4'-P-C4' energy: -103.552 flat angles P-C4'-P energy: -73.836 tors. eta vs tors. theta energy: -106.700 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2298.765384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.765384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.192815 (E_RNA) where: Base-Base interactions energy: -1575.581 where: short stacking energy: -654.129 Base-Backbone interact. energy: -3.758 local terms energy: -722.854139 where: bonds (distance) C4'-P energy: -128.505 bonds (distance) P-C4' energy: -124.677 flat angles C4'-P-C4' energy: -147.121 flat angles P-C4'-P energy: -105.772 tors. eta vs tors. theta energy: -216.780 Dist. restrs. and SS energy: 3.427 (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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2202.754298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.754298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.005957 (E_RNA) where: Base-Base interactions energy: -1538.457 where: short stacking energy: -634.839 Base-Backbone interact. energy: -2.318 local terms energy: -663.231004 where: bonds (distance) C4'-P energy: -109.940 bonds (distance) P-C4' energy: -116.483 flat angles C4'-P-C4' energy: -140.314 flat angles P-C4'-P energy: -94.748 tors. eta vs tors. theta energy: -201.747 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2151.263224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.263224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.079252 (E_RNA) where: Base-Base interactions energy: -1455.223 where: short stacking energy: -616.902 Base-Backbone interact. energy: 0.665 local terms energy: -701.520571 where: bonds (distance) C4'-P energy: -123.378 bonds (distance) P-C4' energy: -129.717 flat angles C4'-P-C4' energy: -145.478 flat angles P-C4'-P energy: -101.678 tors. eta vs tors. theta energy: -201.269 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2100.922745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.922745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.765202 (E_RNA) where: Base-Base interactions energy: -1472.287 where: short stacking energy: -616.138 Base-Backbone interact. energy: -1.753 local terms energy: -629.725628 where: bonds (distance) C4'-P energy: -103.492 bonds (distance) P-C4' energy: -108.255 flat angles C4'-P-C4' energy: -141.113 flat angles P-C4'-P energy: -87.496 tors. eta vs tors. theta energy: -189.370 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1967.574547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.574547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.252542 (E_RNA) where: Base-Base interactions energy: -1327.606 where: short stacking energy: -558.704 Base-Backbone interact. energy: -1.393 local terms energy: -642.252718 where: bonds (distance) C4'-P energy: -111.652 bonds (distance) P-C4' energy: -111.879 flat angles C4'-P-C4' energy: -133.007 flat angles P-C4'-P energy: -102.211 tors. eta vs tors. theta energy: -183.503 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1884.209757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.209757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.949031 (E_RNA) where: Base-Base interactions energy: -1316.705 where: short stacking energy: -558.879 Base-Backbone interact. energy: -1.305 local terms energy: -571.939595 where: bonds (distance) C4'-P energy: -109.694 bonds (distance) P-C4' energy: -99.287 flat angles C4'-P-C4' energy: -117.477 flat angles P-C4'-P energy: -77.239 tors. eta vs tors. theta energy: -168.243 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1776.588483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.588483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.301174 (E_RNA) where: Base-Base interactions energy: -1204.709 where: short stacking energy: -484.979 Base-Backbone interact. energy: -1.712 local terms energy: -574.880731 where: bonds (distance) C4'-P energy: -102.363 bonds (distance) P-C4' energy: -109.939 flat angles C4'-P-C4' energy: -128.265 flat angles P-C4'-P energy: -83.034 tors. eta vs tors. theta energy: -151.279 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1752.892705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.892705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.963243 (E_RNA) where: Base-Base interactions energy: -1219.186 where: short stacking energy: -509.595 Base-Backbone interact. energy: 3.079 local terms energy: -540.855907 where: bonds (distance) C4'-P energy: -99.961 bonds (distance) P-C4' energy: -87.013 flat angles C4'-P-C4' energy: -119.496 flat angles P-C4'-P energy: -75.726 tors. eta vs tors. theta energy: -158.660 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1619.743050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.743050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.254643 (E_RNA) where: Base-Base interactions energy: -1146.199 where: short stacking energy: -461.768 Base-Backbone interact. energy: 2.762 local terms energy: -485.817559 where: bonds (distance) C4'-P energy: -77.250 bonds (distance) P-C4' energy: -103.069 flat angles C4'-P-C4' energy: -106.574 flat angles P-C4'-P energy: -71.711 tors. eta vs tors. theta energy: -127.214 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1509.667671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.667671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.420413 (E_RNA) where: Base-Base interactions energy: -1023.206 where: short stacking energy: -419.061 Base-Backbone interact. energy: -2.682 local terms energy: -489.532208 where: bonds (distance) C4'-P energy: -85.855 bonds (distance) P-C4' energy: -96.006 flat angles C4'-P-C4' energy: -110.756 flat angles P-C4'-P energy: -75.762 tors. eta vs tors. theta energy: -121.154 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2278.810625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.810625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.081936 (E_RNA) where: Base-Base interactions energy: -1566.267 where: short stacking energy: -661.464 Base-Backbone interact. energy: -2.092 local terms energy: -712.722772 where: bonds (distance) C4'-P energy: -137.146 bonds (distance) P-C4' energy: -116.431 flat angles C4'-P-C4' energy: -141.506 flat angles P-C4'-P energy: -101.851 tors. eta vs tors. theta energy: -215.789 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2210.340082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.340082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.212078 (E_RNA) where: Base-Base interactions energy: -1529.645 where: short stacking energy: -642.314 Base-Backbone interact. energy: -3.251 local terms energy: -679.315285 where: bonds (distance) C4'-P energy: -114.373 bonds (distance) P-C4' energy: -122.162 flat angles C4'-P-C4' energy: -149.432 flat angles P-C4'-P energy: -92.369 tors. eta vs tors. theta energy: -200.980 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2143.331653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.331653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.969063 (E_RNA) where: Base-Base interactions energy: -1494.987 where: short stacking energy: -632.283 Base-Backbone interact. energy: 0.805 local terms energy: -652.786621 where: bonds (distance) C4'-P energy: -94.075 bonds (distance) P-C4' energy: -117.463 flat angles C4'-P-C4' energy: -141.262 flat angles P-C4'-P energy: -91.567 tors. eta vs tors. theta energy: -208.420 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2074.838488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.838488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.959434 (E_RNA) where: Base-Base interactions energy: -1453.088 where: short stacking energy: -605.190 Base-Backbone interact. energy: -1.178 local terms energy: -622.694217 where: bonds (distance) C4'-P energy: -101.537 bonds (distance) P-C4' energy: -105.061 flat angles C4'-P-C4' energy: -141.801 flat angles P-C4'-P energy: -82.356 tors. eta vs tors. theta energy: -191.938 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1935.054584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.054584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.618907 (E_RNA) where: Base-Base interactions energy: -1338.176 where: short stacking energy: -557.863 Base-Backbone interact. energy: -0.678 local terms energy: -599.765102 where: bonds (distance) C4'-P energy: -91.027 bonds (distance) P-C4' energy: -115.372 flat angles C4'-P-C4' energy: -130.853 flat angles P-C4'-P energy: -83.879 tors. eta vs tors. theta energy: -178.633 Dist. restrs. and SS energy: 3.564 (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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1835.470354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.470354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.663360 (E_RNA) where: Base-Base interactions energy: -1283.440 where: short stacking energy: -531.220 Base-Backbone interact. energy: -1.249 local terms energy: -553.973959 where: bonds (distance) C4'-P energy: -103.689 bonds (distance) P-C4' energy: -111.247 flat angles C4'-P-C4' energy: -118.705 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -158.478 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1837.551880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.551880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.399336 (E_RNA) where: Base-Base interactions energy: -1274.052 where: short stacking energy: -534.580 Base-Backbone interact. energy: -2.871 local terms energy: -563.476629 where: bonds (distance) C4'-P energy: -98.274 bonds (distance) P-C4' energy: -101.638 flat angles C4'-P-C4' energy: -113.808 flat angles P-C4'-P energy: -81.596 tors. eta vs tors. theta energy: -168.161 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1745.876560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.876560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.429745 (E_RNA) where: Base-Base interactions energy: -1218.656 where: short stacking energy: -499.378 Base-Backbone interact. energy: -1.548 local terms energy: -530.225860 where: bonds (distance) C4'-P energy: -103.285 bonds (distance) P-C4' energy: -90.457 flat angles C4'-P-C4' energy: -113.098 flat angles P-C4'-P energy: -74.592 tors. eta vs tors. theta energy: -148.793 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1592.573715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.573715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.106364 (E_RNA) where: Base-Base interactions energy: -1113.527 where: short stacking energy: -436.075 Base-Backbone interact. energy: -1.752 local terms energy: -482.827110 where: bonds (distance) C4'-P energy: -89.692 bonds (distance) P-C4' energy: -94.550 flat angles C4'-P-C4' energy: -113.993 flat angles P-C4'-P energy: -71.231 tors. eta vs tors. theta energy: -113.363 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1478.928726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.928726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.309617 (E_RNA) where: Base-Base interactions energy: -969.195 where: short stacking energy: -386.478 Base-Backbone interact. energy: -0.874 local terms energy: -513.240762 where: bonds (distance) C4'-P energy: -108.804 bonds (distance) P-C4' energy: -104.215 flat angles C4'-P-C4' energy: -101.197 flat angles P-C4'-P energy: -76.560 tors. eta vs tors. theta energy: -122.465 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2216.691675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.691675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.119025 (E_RNA) where: Base-Base interactions energy: -1512.124 where: short stacking energy: -637.715 Base-Backbone interact. energy: -1.709 local terms energy: -705.285995 where: bonds (distance) C4'-P energy: -123.405 bonds (distance) P-C4' energy: -127.219 flat angles C4'-P-C4' energy: -151.190 flat angles P-C4'-P energy: -96.482 tors. eta vs tors. theta energy: -206.989 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2251.484141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.484141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.674799 (E_RNA) where: Base-Base interactions energy: -1545.558 where: short stacking energy: -665.931 Base-Backbone interact. energy: -1.627 local terms energy: -706.489837 where: bonds (distance) C4'-P energy: -126.493 bonds (distance) P-C4' energy: -118.986 flat angles C4'-P-C4' energy: -148.216 flat angles P-C4'-P energy: -98.936 tors. eta vs tors. theta energy: -213.858 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2130.322680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.322680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.954758 (E_RNA) where: Base-Base interactions energy: -1442.127 where: short stacking energy: -618.760 Base-Backbone interact. energy: -1.781 local terms energy: -692.046809 where: bonds (distance) C4'-P energy: -123.801 bonds (distance) P-C4' energy: -125.132 flat angles C4'-P-C4' energy: -141.518 flat angles P-C4'-P energy: -94.829 tors. eta vs tors. theta energy: -206.767 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2119.144377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.144377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.838312 (E_RNA) where: Base-Base interactions energy: -1481.544 where: short stacking energy: -616.132 Base-Backbone interact. energy: -0.510 local terms energy: -638.784356 where: bonds (distance) C4'-P energy: -110.857 bonds (distance) P-C4' energy: -117.817 flat angles C4'-P-C4' energy: -137.742 flat angles P-C4'-P energy: -73.110 tors. eta vs tors. theta energy: -199.257 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1922.619939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.619939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.529100 (E_RNA) where: Base-Base interactions energy: -1344.072 where: short stacking energy: -575.533 Base-Backbone interact. energy: -1.438 local terms energy: -580.018805 where: bonds (distance) C4'-P energy: -104.181 bonds (distance) P-C4' energy: -93.441 flat angles C4'-P-C4' energy: -122.374 flat angles P-C4'-P energy: -78.376 tors. eta vs tors. theta energy: -181.648 Dist. restrs. and SS energy: 2.909 (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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1887.632215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.632215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.193525 (E_RNA) where: Base-Base interactions energy: -1313.421 where: short stacking energy: -537.107 Base-Backbone interact. energy: 4.725 local terms energy: -584.497255 where: bonds (distance) C4'-P energy: -102.327 bonds (distance) P-C4' energy: -106.461 flat angles C4'-P-C4' energy: -118.881 flat angles P-C4'-P energy: -89.250 tors. eta vs tors. theta energy: -167.578 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1839.657146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.657146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.379842 (E_RNA) where: Base-Base interactions energy: -1255.833 where: short stacking energy: -519.932 Base-Backbone interact. energy: -1.815 local terms energy: -590.732129 where: bonds (distance) C4'-P energy: -107.606 bonds (distance) P-C4' energy: -101.059 flat angles C4'-P-C4' energy: -129.666 flat angles P-C4'-P energy: -86.622 tors. eta vs tors. theta energy: -165.779 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1696.069465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.069465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.533751 (E_RNA) where: Base-Base interactions energy: -1174.846 where: short stacking energy: -485.508 Base-Backbone interact. energy: -0.396 local terms energy: -526.291682 where: bonds (distance) C4'-P energy: -103.153 bonds (distance) P-C4' energy: -101.647 flat angles C4'-P-C4' energy: -100.157 flat angles P-C4'-P energy: -73.972 tors. eta vs tors. theta energy: -147.362 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1610.790401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.790401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.118128 (E_RNA) where: Base-Base interactions energy: -1085.315 where: short stacking energy: -421.460 Base-Backbone interact. energy: -3.044 local terms energy: -529.759291 where: bonds (distance) C4'-P energy: -105.653 bonds (distance) P-C4' energy: -104.224 flat angles C4'-P-C4' energy: -107.698 flat angles P-C4'-P energy: -76.586 tors. eta vs tors. theta energy: -135.598 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1455.801393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.801393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.927982 (E_RNA) where: Base-Base interactions energy: -986.229 where: short stacking energy: -407.969 Base-Backbone interact. energy: -2.600 local terms energy: -473.098544 where: bonds (distance) C4'-P energy: -94.979 bonds (distance) P-C4' energy: -118.031 flat angles C4'-P-C4' energy: -90.581 flat angles P-C4'-P energy: -56.524 tors. eta vs tors. theta energy: -112.983 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2251.746616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.746616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.411098 (E_RNA) where: Base-Base interactions energy: -1551.790 where: short stacking energy: -637.131 Base-Backbone interact. energy: 1.335 local terms energy: -702.956681 where: bonds (distance) C4'-P energy: -127.095 bonds (distance) P-C4' energy: -134.538 flat angles C4'-P-C4' energy: -153.748 flat angles P-C4'-P energy: -91.819 tors. eta vs tors. theta energy: -195.757 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2239.107611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.107611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.037991 (E_RNA) where: Base-Base interactions energy: -1536.973 where: short stacking energy: -653.365 Base-Backbone interact. energy: -2.899 local terms energy: -701.166242 where: bonds (distance) C4'-P energy: -122.143 bonds (distance) P-C4' energy: -126.865 flat angles C4'-P-C4' energy: -147.053 flat angles P-C4'-P energy: -94.462 tors. eta vs tors. theta energy: -210.644 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2158.274702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.274702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.375183 (E_RNA) where: Base-Base interactions energy: -1486.102 where: short stacking energy: -639.488 Base-Backbone interact. energy: -6.129 local terms energy: -672.143775 where: bonds (distance) C4'-P energy: -114.434 bonds (distance) P-C4' energy: -112.420 flat angles C4'-P-C4' energy: -141.911 flat angles P-C4'-P energy: -92.823 tors. eta vs tors. theta energy: -210.556 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2078.177291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.177291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.309810 (E_RNA) where: Base-Base interactions energy: -1405.448 where: short stacking energy: -593.919 Base-Backbone interact. energy: -2.317 local terms energy: -674.544436 where: bonds (distance) C4'-P energy: -127.258 bonds (distance) P-C4' energy: -128.817 flat angles C4'-P-C4' energy: -137.475 flat angles P-C4'-P energy: -87.900 tors. eta vs tors. theta energy: -193.095 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1949.679495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.679495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.215679 (E_RNA) where: Base-Base interactions energy: -1356.274 where: short stacking energy: -566.207 Base-Backbone interact. energy: 1.006 local terms energy: -596.947183 where: bonds (distance) C4'-P energy: -101.423 bonds (distance) P-C4' energy: -98.862 flat angles C4'-P-C4' energy: -136.722 flat angles P-C4'-P energy: -85.536 tors. eta vs tors. theta energy: -174.405 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1910.472231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.472231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.350969 (E_RNA) where: Base-Base interactions energy: -1305.404 where: short stacking energy: -548.310 Base-Backbone interact. energy: -1.027 local terms energy: -607.920383 where: bonds (distance) C4'-P energy: -97.754 bonds (distance) P-C4' energy: -102.660 flat angles C4'-P-C4' energy: -120.071 flat angles P-C4'-P energy: -98.440 tors. eta vs tors. theta energy: -188.996 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1886.057825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.057825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.941408 (E_RNA) where: Base-Base interactions energy: -1275.729 where: short stacking energy: -555.050 Base-Backbone interact. energy: -2.307 local terms energy: -610.905107 where: bonds (distance) C4'-P energy: -122.718 bonds (distance) P-C4' energy: -99.570 flat angles C4'-P-C4' energy: -125.868 flat angles P-C4'-P energy: -83.253 tors. eta vs tors. theta energy: -179.496 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1734.171462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.171462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.716883 (E_RNA) where: Base-Base interactions energy: -1221.110 where: short stacking energy: -492.035 Base-Backbone interact. energy: -0.215 local terms energy: -516.391521 where: bonds (distance) C4'-P energy: -83.903 bonds (distance) P-C4' energy: -88.472 flat angles C4'-P-C4' energy: -121.265 flat angles P-C4'-P energy: -80.016 tors. eta vs tors. theta energy: -142.735 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1617.079908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.079908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.748039 (E_RNA) where: Base-Base interactions energy: -1140.448 where: short stacking energy: -452.421 Base-Backbone interact. energy: -1.298 local terms energy: -482.002838 where: bonds (distance) C4'-P energy: -87.826 bonds (distance) P-C4' energy: -88.088 flat angles C4'-P-C4' energy: -106.979 flat angles P-C4'-P energy: -70.221 tors. eta vs tors. theta energy: -128.890 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1471.708477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.708477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.999529 (E_RNA) where: Base-Base interactions energy: -1010.135 where: short stacking energy: -404.860 Base-Backbone interact. energy: 3.177 local terms energy: -471.041448 where: bonds (distance) C4'-P energy: -79.415 bonds (distance) P-C4' energy: -105.896 flat angles C4'-P-C4' energy: -102.032 flat angles P-C4'-P energy: -60.926 tors. eta vs tors. theta energy: -122.773 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2254.364799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.364799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.043906 (E_RNA) where: Base-Base interactions energy: -1552.427 where: short stacking energy: -640.722 Base-Backbone interact. energy: -1.718 local terms energy: -702.898914 where: bonds (distance) C4'-P energy: -117.752 bonds (distance) P-C4' energy: -135.287 flat angles C4'-P-C4' energy: -139.410 flat angles P-C4'-P energy: -96.701 tors. eta vs tors. theta energy: -213.749 Dist. restrs. and SS energy: 2.679 (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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2182.094989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.094989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.482619 (E_RNA) where: Base-Base interactions energy: -1505.944 where: short stacking energy: -641.415 Base-Backbone interact. energy: -3.855 local terms energy: -673.683068 where: bonds (distance) C4'-P energy: -114.851 bonds (distance) P-C4' energy: -122.632 flat angles C4'-P-C4' energy: -142.929 flat angles P-C4'-P energy: -93.560 tors. eta vs tors. theta energy: -199.711 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2171.858399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.858399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.416828 (E_RNA) where: Base-Base interactions energy: -1516.589 where: short stacking energy: -650.205 Base-Backbone interact. energy: -2.249 local terms energy: -654.578619 where: bonds (distance) C4'-P energy: -122.267 bonds (distance) P-C4' energy: -115.335 flat angles C4'-P-C4' energy: -141.982 flat angles P-C4'-P energy: -71.280 tors. eta vs tors. theta energy: -203.715 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2129.710485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.710485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.936937 (E_RNA) where: Base-Base interactions energy: -1467.032 where: short stacking energy: -635.264 Base-Backbone interact. energy: -3.542 local terms energy: -666.362494 where: bonds (distance) C4'-P energy: -110.661 bonds (distance) P-C4' energy: -118.010 flat angles C4'-P-C4' energy: -137.250 flat angles P-C4'-P energy: -86.482 tors. eta vs tors. theta energy: -213.960 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1953.518833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.518833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.448668 (E_RNA) where: Base-Base interactions energy: -1343.271 where: short stacking energy: -556.030 Base-Backbone interact. energy: -1.949 local terms energy: -614.229139 where: bonds (distance) C4'-P energy: -98.057 bonds (distance) P-C4' energy: -125.098 flat angles C4'-P-C4' energy: -119.237 flat angles P-C4'-P energy: -94.045 tors. eta vs tors. theta energy: -177.792 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1915.037167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.037167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.013496 (E_RNA) where: Base-Base interactions energy: -1325.853 where: short stacking energy: -555.313 Base-Backbone interact. energy: -2.096 local terms energy: -592.063978 where: bonds (distance) C4'-P energy: -108.303 bonds (distance) P-C4' energy: -100.860 flat angles C4'-P-C4' energy: -123.721 flat angles P-C4'-P energy: -85.064 tors. eta vs tors. theta energy: -174.116 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1876.013291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.013291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.233274 (E_RNA) where: Base-Base interactions energy: -1309.085 where: short stacking energy: -536.486 Base-Backbone interact. energy: -1.540 local terms energy: -569.608266 where: bonds (distance) C4'-P energy: -100.596 bonds (distance) P-C4' energy: -108.549 flat angles C4'-P-C4' energy: -129.655 flat angles P-C4'-P energy: -65.439 tors. eta vs tors. theta energy: -165.370 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1678.006440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.006440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.858184 (E_RNA) where: Base-Base interactions energy: -1143.926 where: short stacking energy: -460.895 Base-Backbone interact. energy: 1.193 local terms energy: -538.125152 where: bonds (distance) C4'-P energy: -95.709 bonds (distance) P-C4' energy: -110.568 flat angles C4'-P-C4' energy: -127.839 flat angles P-C4'-P energy: -68.327 tors. eta vs tors. theta energy: -135.683 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1616.384852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.384852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.936890 (E_RNA) where: Base-Base interactions energy: -1091.473 where: short stacking energy: -478.700 Base-Backbone interact. energy: -2.632 local terms energy: -526.832364 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -95.718 flat angles C4'-P-C4' energy: -130.979 flat angles P-C4'-P energy: -82.422 tors. eta vs tors. theta energy: -136.824 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1540.114748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.114748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.190200 (E_RNA) where: Base-Base interactions energy: -1046.243 where: short stacking energy: -418.669 Base-Backbone interact. energy: -1.310 local terms energy: -495.636801 where: bonds (distance) C4'-P energy: -76.389 bonds (distance) P-C4' energy: -115.563 flat angles C4'-P-C4' energy: -97.438 flat angles P-C4'-P energy: -78.324 tors. eta vs tors. theta energy: -127.924 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2271.191882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.191882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.518903 (E_RNA) where: Base-Base interactions energy: -1575.208 where: short stacking energy: -661.247 Base-Backbone interact. energy: -1.272 local terms energy: -696.038962 where: bonds (distance) C4'-P energy: -125.855 bonds (distance) P-C4' energy: -125.827 flat angles C4'-P-C4' energy: -148.366 flat angles P-C4'-P energy: -81.650 tors. eta vs tors. theta energy: -214.341 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2201.660924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.660924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.825233 (E_RNA) where: Base-Base interactions energy: -1508.432 where: short stacking energy: -638.496 Base-Backbone interact. energy: 4.165 local terms energy: -698.559051 where: bonds (distance) C4'-P energy: -121.180 bonds (distance) P-C4' energy: -128.415 flat angles C4'-P-C4' energy: -142.143 flat angles P-C4'-P energy: -105.177 tors. eta vs tors. theta energy: -201.644 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2190.635297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.635297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.400751 (E_RNA) where: Base-Base interactions energy: -1507.684 where: short stacking energy: -634.823 Base-Backbone interact. energy: -1.508 local terms energy: -683.208767 where: bonds (distance) C4'-P energy: -108.546 bonds (distance) P-C4' energy: -121.086 flat angles C4'-P-C4' energy: -141.500 flat angles P-C4'-P energy: -107.382 tors. eta vs tors. theta energy: -204.694 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2108.436288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.436288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.616061 (E_RNA) where: Base-Base interactions energy: -1453.446 where: short stacking energy: -618.121 Base-Backbone interact. energy: -2.821 local terms energy: -656.349737 where: bonds (distance) C4'-P energy: -96.448 bonds (distance) P-C4' energy: -118.875 flat angles C4'-P-C4' energy: -144.335 flat angles P-C4'-P energy: -87.288 tors. eta vs tors. theta energy: -209.404 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1952.300711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.300711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.435968 (E_RNA) where: Base-Base interactions energy: -1346.249 where: short stacking energy: -571.437 Base-Backbone interact. energy: 0.053 local terms energy: -610.239840 where: bonds (distance) C4'-P energy: -104.368 bonds (distance) P-C4' energy: -103.628 flat angles C4'-P-C4' energy: -134.085 flat angles P-C4'-P energy: -96.251 tors. eta vs tors. theta energy: -171.908 Dist. restrs. and SS energy: 4.135 (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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1936.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.014355 (E_RNA) where: Base-Base interactions energy: -1318.400 where: short stacking energy: -562.502 Base-Backbone interact. energy: -2.589 local terms energy: -618.026093 where: bonds (distance) C4'-P energy: -98.069 bonds (distance) P-C4' energy: -116.121 flat angles C4'-P-C4' energy: -128.271 flat angles P-C4'-P energy: -86.853 tors. eta vs tors. theta energy: -188.711 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1885.588812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.588812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.342781 (E_RNA) where: Base-Base interactions energy: -1291.022 where: short stacking energy: -580.695 Base-Backbone interact. energy: -2.646 local terms energy: -597.674860 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -102.104 flat angles C4'-P-C4' energy: -131.489 flat angles P-C4'-P energy: -78.042 tors. eta vs tors. theta energy: -183.734 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1758.753126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.753126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.216102 (E_RNA) where: Base-Base interactions energy: -1230.402 where: short stacking energy: -506.109 Base-Backbone interact. energy: -2.257 local terms energy: -529.557439 where: bonds (distance) C4'-P energy: -90.917 bonds (distance) P-C4' energy: -94.523 flat angles C4'-P-C4' energy: -117.031 flat angles P-C4'-P energy: -69.274 tors. eta vs tors. theta energy: -157.812 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1609.429459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.429459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.346272 (E_RNA) where: Base-Base interactions energy: -1088.131 where: short stacking energy: -448.245 Base-Backbone interact. energy: -0.225 local terms energy: -526.990322 where: bonds (distance) C4'-P energy: -95.680 bonds (distance) P-C4' energy: -114.134 flat angles C4'-P-C4' energy: -108.766 flat angles P-C4'-P energy: -77.709 tors. eta vs tors. theta energy: -130.701 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1527.463546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.463546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.506198 (E_RNA) where: Base-Base interactions energy: -1056.073 where: short stacking energy: -441.208 Base-Backbone interact. energy: -2.255 local terms energy: -473.178295 where: bonds (distance) C4'-P energy: -96.153 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -106.817 flat angles P-C4'-P energy: -61.614 tors. eta vs tors. theta energy: -135.739 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2303.672083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.672083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.083702 (E_RNA) where: Base-Base interactions energy: -1584.668 where: short stacking energy: -652.428 Base-Backbone interact. energy: -3.419 local terms energy: -717.996297 where: bonds (distance) C4'-P energy: -119.190 bonds (distance) P-C4' energy: -126.827 flat angles C4'-P-C4' energy: -161.296 flat angles P-C4'-P energy: -104.995 tors. eta vs tors. theta energy: -205.690 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2177.245727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.245727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.762986 (E_RNA) where: Base-Base interactions energy: -1495.816 where: short stacking energy: -615.374 Base-Backbone interact. energy: -3.116 local terms energy: -679.830787 where: bonds (distance) C4'-P energy: -118.238 bonds (distance) P-C4' energy: -126.819 flat angles C4'-P-C4' energy: -137.708 flat angles P-C4'-P energy: -92.231 tors. eta vs tors. theta energy: -204.836 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2175.284349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.284349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.888931 (E_RNA) where: Base-Base interactions energy: -1525.605 where: short stacking energy: -637.904 Base-Backbone interact. energy: -0.814 local terms energy: -651.470016 where: bonds (distance) C4'-P energy: -112.969 bonds (distance) P-C4' energy: -122.724 flat angles C4'-P-C4' energy: -128.160 flat angles P-C4'-P energy: -91.425 tors. eta vs tors. theta energy: -196.192 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2101.637614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.637614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.954971 (E_RNA) where: Base-Base interactions energy: -1451.880 where: short stacking energy: -613.247 Base-Backbone interact. energy: -3.114 local terms energy: -651.961349 where: bonds (distance) C4'-P energy: -111.652 bonds (distance) P-C4' energy: -115.740 flat angles C4'-P-C4' energy: -144.537 flat angles P-C4'-P energy: -83.270 tors. eta vs tors. theta energy: -196.763 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1937.864663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.864663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.474421 (E_RNA) where: Base-Base interactions energy: -1335.172 where: short stacking energy: -551.861 Base-Backbone interact. energy: 0.259 local terms energy: -609.561363 where: bonds (distance) C4'-P energy: -92.850 bonds (distance) P-C4' energy: -116.817 flat angles C4'-P-C4' energy: -131.801 flat angles P-C4'-P energy: -94.646 tors. eta vs tors. theta energy: -173.448 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1899.020750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.020750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.468251 (E_RNA) where: Base-Base interactions energy: -1334.590 where: short stacking energy: -547.924 Base-Backbone interact. energy: -1.121 local terms energy: -566.757324 where: bonds (distance) C4'-P energy: -89.310 bonds (distance) P-C4' energy: -113.955 flat angles C4'-P-C4' energy: -117.737 flat angles P-C4'-P energy: -67.552 tors. eta vs tors. theta energy: -178.203 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1889.591543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.591543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.576351 (E_RNA) where: Base-Base interactions energy: -1301.197 where: short stacking energy: -552.879 Base-Backbone interact. energy: -0.994 local terms energy: -592.386154 where: bonds (distance) C4'-P energy: -97.880 bonds (distance) P-C4' energy: -109.164 flat angles C4'-P-C4' energy: -116.612 flat angles P-C4'-P energy: -91.202 tors. eta vs tors. theta energy: -177.529 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1736.909834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.909834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.641318 (E_RNA) where: Base-Base interactions energy: -1203.246 where: short stacking energy: -484.099 Base-Backbone interact. energy: 1.287 local terms energy: -537.681681 where: bonds (distance) C4'-P energy: -105.851 bonds (distance) P-C4' energy: -100.723 flat angles C4'-P-C4' energy: -114.998 flat angles P-C4'-P energy: -78.819 tors. eta vs tors. theta energy: -137.290 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1601.634245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.634245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.576862 (E_RNA) where: Base-Base interactions energy: -1106.572 where: short stacking energy: -448.337 Base-Backbone interact. energy: -0.712 local terms energy: -501.293293 where: bonds (distance) C4'-P energy: -87.286 bonds (distance) P-C4' energy: -101.044 flat angles C4'-P-C4' energy: -98.677 flat angles P-C4'-P energy: -88.729 tors. eta vs tors. theta energy: -125.558 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1543.825452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.825452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.229541 (E_RNA) where: Base-Base interactions energy: -1053.560 where: short stacking energy: -449.823 Base-Backbone interact. energy: -3.704 local terms energy: -489.964896 where: bonds (distance) C4'-P energy: -101.587 bonds (distance) P-C4' energy: -102.520 flat angles C4'-P-C4' energy: -105.167 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -126.534 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2290.850325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.850325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.253860 (E_RNA) where: Base-Base interactions energy: -1564.350 where: short stacking energy: -636.486 Base-Backbone interact. energy: -2.788 local terms energy: -726.115976 where: bonds (distance) C4'-P energy: -148.331 bonds (distance) P-C4' energy: -127.593 flat angles C4'-P-C4' energy: -147.385 flat angles P-C4'-P energy: -88.171 tors. eta vs tors. theta energy: -214.635 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2150.284448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.284448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.241791 (E_RNA) where: Base-Base interactions energy: -1472.416 where: short stacking energy: -614.878 Base-Backbone interact. energy: 0.953 local terms energy: -680.778206 where: bonds (distance) C4'-P energy: -124.296 bonds (distance) P-C4' energy: -126.704 flat angles C4'-P-C4' energy: -144.687 flat angles P-C4'-P energy: -83.778 tors. eta vs tors. theta energy: -201.313 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2179.403829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.403829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.955319 (E_RNA) where: Base-Base interactions energy: -1515.149 where: short stacking energy: -644.613 Base-Backbone interact. energy: -4.120 local terms energy: -663.686875 where: bonds (distance) C4'-P energy: -108.966 bonds (distance) P-C4' energy: -104.951 flat angles C4'-P-C4' energy: -146.724 flat angles P-C4'-P energy: -95.661 tors. eta vs tors. theta energy: -207.384 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2125.743666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.743666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.869791 (E_RNA) where: Base-Base interactions energy: -1456.679 where: short stacking energy: -613.728 Base-Backbone interact. energy: -1.052 local terms energy: -674.139473 where: bonds (distance) C4'-P energy: -125.087 bonds (distance) P-C4' energy: -110.117 flat angles C4'-P-C4' energy: -139.588 flat angles P-C4'-P energy: -94.795 tors. eta vs tors. theta energy: -204.553 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1887.743372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.743372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.538647 (E_RNA) where: Base-Base interactions energy: -1294.526 where: short stacking energy: -529.146 Base-Backbone interact. energy: 1.445 local terms energy: -597.457494 where: bonds (distance) C4'-P energy: -117.549 bonds (distance) P-C4' energy: -121.958 flat angles C4'-P-C4' energy: -127.665 flat angles P-C4'-P energy: -65.776 tors. eta vs tors. theta energy: -164.509 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1931.967475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.967475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.631267 (E_RNA) where: Base-Base interactions energy: -1319.365 where: short stacking energy: -552.718 Base-Backbone interact. energy: -1.692 local terms energy: -613.574045 where: bonds (distance) C4'-P energy: -112.260 bonds (distance) P-C4' energy: -108.195 flat angles C4'-P-C4' energy: -131.806 flat angles P-C4'-P energy: -81.056 tors. eta vs tors. theta energy: -180.257 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1834.568843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.568843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.380376 (E_RNA) where: Base-Base interactions energy: -1260.874 where: short stacking energy: -537.271 Base-Backbone interact. energy: 3.119 local terms energy: -582.625163 where: bonds (distance) C4'-P energy: -100.917 bonds (distance) P-C4' energy: -98.720 flat angles C4'-P-C4' energy: -125.000 flat angles P-C4'-P energy: -81.645 tors. eta vs tors. theta energy: -176.343 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1670.497935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.497935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.724027 (E_RNA) where: Base-Base interactions energy: -1175.088 where: short stacking energy: -477.616 Base-Backbone interact. energy: -1.489 local terms energy: -499.147270 where: bonds (distance) C4'-P energy: -102.413 bonds (distance) P-C4' energy: -80.666 flat angles C4'-P-C4' energy: -113.042 flat angles P-C4'-P energy: -63.827 tors. eta vs tors. theta energy: -139.200 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1554.016064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.016064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.105591 (E_RNA) where: Base-Base interactions energy: -1045.897 where: short stacking energy: -435.828 Base-Backbone interact. energy: -1.042 local terms energy: -517.167128 where: bonds (distance) C4'-P energy: -95.864 bonds (distance) P-C4' energy: -110.969 flat angles C4'-P-C4' energy: -110.057 flat angles P-C4'-P energy: -69.840 tors. eta vs tors. theta energy: -130.437 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1490.538632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.538632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.024271 (E_RNA) where: Base-Base interactions energy: -1030.349 where: short stacking energy: -415.265 Base-Backbone interact. energy: 3.369 local terms energy: -473.044289 where: bonds (distance) C4'-P energy: -93.615 bonds (distance) P-C4' energy: -97.336 flat angles C4'-P-C4' energy: -100.108 flat angles P-C4'-P energy: -66.445 tors. eta vs tors. theta energy: -115.540 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2286.950540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.950540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.494617 (E_RNA) where: Base-Base interactions energy: -1587.452 where: short stacking energy: -639.223 Base-Backbone interact. energy: -0.308 local terms energy: -700.734801 where: bonds (distance) C4'-P energy: -121.698 bonds (distance) P-C4' energy: -118.056 flat angles C4'-P-C4' energy: -149.027 flat angles P-C4'-P energy: -103.177 tors. eta vs tors. theta energy: -208.778 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2176.547683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.547683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.044302 (E_RNA) where: Base-Base interactions energy: -1495.794 where: short stacking energy: -613.993 Base-Backbone interact. energy: 3.666 local terms energy: -687.916002 where: bonds (distance) C4'-P energy: -130.586 bonds (distance) P-C4' energy: -127.768 flat angles C4'-P-C4' energy: -132.663 flat angles P-C4'-P energy: -90.219 tors. eta vs tors. theta energy: -206.681 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2184.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.616115 (E_RNA) where: Base-Base interactions energy: -1520.834 where: short stacking energy: -627.029 Base-Backbone interact. energy: -3.589 local terms energy: -663.192730 where: bonds (distance) C4'-P energy: -119.408 bonds (distance) P-C4' energy: -111.265 flat angles C4'-P-C4' energy: -143.052 flat angles P-C4'-P energy: -91.190 tors. eta vs tors. theta energy: -198.278 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2084.625708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.625708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.182945 (E_RNA) where: Base-Base interactions energy: -1436.471 where: short stacking energy: -599.149 Base-Backbone interact. energy: 1.576 local terms energy: -659.287958 where: bonds (distance) C4'-P energy: -119.219 bonds (distance) P-C4' energy: -115.728 flat angles C4'-P-C4' energy: -138.820 flat angles P-C4'-P energy: -85.657 tors. eta vs tors. theta energy: -199.863 Dist. restrs. and SS energy: 9.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1949.200210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.200210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.077586 (E_RNA) where: Base-Base interactions energy: -1361.885 where: short stacking energy: -582.575 Base-Backbone interact. energy: 0.158 local terms energy: -591.350016 where: bonds (distance) C4'-P energy: -93.154 bonds (distance) P-C4' energy: -110.517 flat angles C4'-P-C4' energy: -137.924 flat angles P-C4'-P energy: -77.556 tors. eta vs tors. theta energy: -172.199 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1814.151483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.151483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.895494 (E_RNA) where: Base-Base interactions energy: -1253.612 where: short stacking energy: -517.642 Base-Backbone interact. energy: 2.982 local terms energy: -568.265756 where: bonds (distance) C4'-P energy: -92.230 bonds (distance) P-C4' energy: -114.049 flat angles C4'-P-C4' energy: -122.848 flat angles P-C4'-P energy: -76.153 tors. eta vs tors. theta energy: -162.985 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1826.406184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.406184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.532281 (E_RNA) where: Base-Base interactions energy: -1233.759 where: short stacking energy: -518.769 Base-Backbone interact. energy: 1.780 local terms energy: -597.553450 where: bonds (distance) C4'-P energy: -104.835 bonds (distance) P-C4' energy: -114.673 flat angles C4'-P-C4' energy: -119.052 flat angles P-C4'-P energy: -89.001 tors. eta vs tors. theta energy: -169.991 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1759.261118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.261118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.566579 (E_RNA) where: Base-Base interactions energy: -1215.023 where: short stacking energy: -482.121 Base-Backbone interact. energy: 0.273 local terms energy: -547.816800 where: bonds (distance) C4'-P energy: -100.704 bonds (distance) P-C4' energy: -99.528 flat angles C4'-P-C4' energy: -118.712 flat angles P-C4'-P energy: -75.916 tors. eta vs tors. theta energy: -152.957 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1594.020112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.020112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.790808 (E_RNA) where: Base-Base interactions energy: -1115.497 where: short stacking energy: -436.259 Base-Backbone interact. energy: -0.874 local terms energy: -483.419856 where: bonds (distance) C4'-P energy: -96.175 bonds (distance) P-C4' energy: -96.872 flat angles C4'-P-C4' energy: -90.556 flat angles P-C4'-P energy: -76.518 tors. eta vs tors. theta energy: -123.300 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1533.530146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.530146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.534382 (E_RNA) where: Base-Base interactions energy: -1075.079 where: short stacking energy: -401.805 Base-Backbone interact. energy: 1.822 local terms energy: -471.276797 where: bonds (distance) C4'-P energy: -95.498 bonds (distance) P-C4' energy: -107.792 flat angles C4'-P-C4' energy: -102.697 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -119.132 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2281.659198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.659198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.261972 (E_RNA) where: Base-Base interactions energy: -1574.224 where: short stacking energy: -670.478 Base-Backbone interact. energy: -0.864 local terms energy: -709.173504 where: bonds (distance) C4'-P energy: -119.645 bonds (distance) P-C4' energy: -130.679 flat angles C4'-P-C4' energy: -145.656 flat angles P-C4'-P energy: -101.888 tors. eta vs tors. theta energy: -211.305 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2197.857090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.857090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.062427 (E_RNA) where: Base-Base interactions energy: -1535.395 where: short stacking energy: -624.774 Base-Backbone interact. energy: -1.478 local terms energy: -662.189854 where: bonds (distance) C4'-P energy: -105.042 bonds (distance) P-C4' energy: -127.015 flat angles C4'-P-C4' energy: -133.720 flat angles P-C4'-P energy: -91.385 tors. eta vs tors. theta energy: -205.028 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2165.865375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.865375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.036121 (E_RNA) where: Base-Base interactions energy: -1506.107 where: short stacking energy: -619.535 Base-Backbone interact. energy: 0.824 local terms energy: -664.753635 where: bonds (distance) C4'-P energy: -118.521 bonds (distance) P-C4' energy: -109.866 flat angles C4'-P-C4' energy: -143.609 flat angles P-C4'-P energy: -93.885 tors. eta vs tors. theta energy: -198.872 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2089.270177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.270177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.181405 (E_RNA) where: Base-Base interactions energy: -1462.578 where: short stacking energy: -629.678 Base-Backbone interact. energy: -1.921 local terms energy: -632.681626 where: bonds (distance) C4'-P energy: -107.033 bonds (distance) P-C4' energy: -113.025 flat angles C4'-P-C4' energy: -129.906 flat angles P-C4'-P energy: -77.219 tors. eta vs tors. theta energy: -205.498 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1955.996253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.996253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.259042 (E_RNA) where: Base-Base interactions energy: -1332.289 where: short stacking energy: -535.753 Base-Backbone interact. energy: -2.235 local terms energy: -624.735165 where: bonds (distance) C4'-P energy: -119.165 bonds (distance) P-C4' energy: -109.884 flat angles C4'-P-C4' energy: -135.713 flat angles P-C4'-P energy: -77.464 tors. eta vs tors. theta energy: -182.509 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1901.682693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.682693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.803138 (E_RNA) where: Base-Base interactions energy: -1320.505 where: short stacking energy: -557.420 Base-Backbone interact. energy: 0.075 local terms energy: -584.373049 where: bonds (distance) C4'-P energy: -94.336 bonds (distance) P-C4' energy: -106.212 flat angles C4'-P-C4' energy: -116.837 flat angles P-C4'-P energy: -90.619 tors. eta vs tors. theta energy: -176.368 Dist. restrs. and SS energy: 3.120 (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: 361 Temperature: 1.200000 Total energy: -1768.392654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.392654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.013699 (E_RNA) where: Base-Base interactions energy: -1205.269 where: short stacking energy: -506.083 Base-Backbone interact. energy: 0.266 local terms energy: -566.010531 where: bonds (distance) C4'-P energy: -105.068 bonds (distance) P-C4' energy: -100.569 flat angles C4'-P-C4' energy: -118.167 flat angles P-C4'-P energy: -81.195 tors. eta vs tors. theta energy: -161.011 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1697.360561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.360561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.851746 (E_RNA) where: Base-Base interactions energy: -1174.724 where: short stacking energy: -511.074 Base-Backbone interact. energy: 0.146 local terms energy: -527.273719 where: bonds (distance) C4'-P energy: -104.602 bonds (distance) P-C4' energy: -95.492 flat angles C4'-P-C4' energy: -95.864 flat angles P-C4'-P energy: -87.228 tors. eta vs tors. theta energy: -144.087 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1609.482371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.482371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.654329 (E_RNA) where: Base-Base interactions energy: -1118.283 where: short stacking energy: -448.270 Base-Backbone interact. energy: -2.253 local terms energy: -494.118466 where: bonds (distance) C4'-P energy: -96.421 bonds (distance) P-C4' energy: -102.208 flat angles C4'-P-C4' energy: -98.124 flat angles P-C4'-P energy: -64.390 tors. eta vs tors. theta energy: -132.975 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1514.937097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.937097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.298950 (E_RNA) where: Base-Base interactions energy: -1018.228 where: short stacking energy: -409.451 Base-Backbone interact. energy: -0.809 local terms energy: -504.262664 where: bonds (distance) C4'-P energy: -110.663 bonds (distance) P-C4' energy: -111.140 flat angles C4'-P-C4' energy: -115.022 flat angles P-C4'-P energy: -50.483 tors. eta vs tors. theta energy: -116.955 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2287.805716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.805716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.366903 (E_RNA) where: Base-Base interactions energy: -1571.424 where: short stacking energy: -662.481 Base-Backbone interact. energy: -5.274 local terms energy: -712.669429 where: bonds (distance) C4'-P energy: -129.426 bonds (distance) P-C4' energy: -121.562 flat angles C4'-P-C4' energy: -147.790 flat angles P-C4'-P energy: -99.253 tors. eta vs tors. theta energy: -214.639 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2203.511926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.511926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.975902 (E_RNA) where: Base-Base interactions energy: -1504.996 where: short stacking energy: -617.776 Base-Backbone interact. energy: -3.512 local terms energy: -697.467857 where: bonds (distance) C4'-P energy: -124.868 bonds (distance) P-C4' energy: -125.673 flat angles C4'-P-C4' energy: -144.782 flat angles P-C4'-P energy: -96.546 tors. eta vs tors. theta energy: -205.598 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2187.804681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.804681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.729626 (E_RNA) where: Base-Base interactions energy: -1528.236 where: short stacking energy: -630.835 Base-Backbone interact. energy: -2.697 local terms energy: -659.796480 where: bonds (distance) C4'-P energy: -100.818 bonds (distance) P-C4' energy: -114.293 flat angles C4'-P-C4' energy: -152.814 flat angles P-C4'-P energy: -90.178 tors. eta vs tors. theta energy: -201.694 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2079.336209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.336209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.810720 (E_RNA) where: Base-Base interactions energy: -1455.133 where: short stacking energy: -616.734 Base-Backbone interact. energy: -0.924 local terms energy: -626.753728 where: bonds (distance) C4'-P energy: -104.881 bonds (distance) P-C4' energy: -111.186 flat angles C4'-P-C4' energy: -125.760 flat angles P-C4'-P energy: -84.688 tors. eta vs tors. theta energy: -200.239 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1960.015408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.015408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.510803 (E_RNA) where: Base-Base interactions energy: -1373.776 where: short stacking energy: -571.537 Base-Backbone interact. energy: -2.596 local terms energy: -586.138902 where: bonds (distance) C4'-P energy: -110.715 bonds (distance) P-C4' energy: -98.820 flat angles C4'-P-C4' energy: -117.218 flat angles P-C4'-P energy: -78.845 tors. eta vs tors. theta energy: -180.540 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1910.111567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.111567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.592185 (E_RNA) where: Base-Base interactions energy: -1326.108 where: short stacking energy: -554.144 Base-Backbone interact. energy: 0.763 local terms energy: -587.247164 where: bonds (distance) C4'-P energy: -96.315 bonds (distance) P-C4' energy: -105.613 flat angles C4'-P-C4' energy: -128.621 flat angles P-C4'-P energy: -77.854 tors. eta vs tors. theta energy: -178.843 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1807.136034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.136034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.207755 (E_RNA) where: Base-Base interactions energy: -1228.031 where: short stacking energy: -519.299 Base-Backbone interact. energy: -2.542 local terms energy: -580.634670 where: bonds (distance) C4'-P energy: -104.398 bonds (distance) P-C4' energy: -108.574 flat angles C4'-P-C4' energy: -124.879 flat angles P-C4'-P energy: -77.526 tors. eta vs tors. theta energy: -165.259 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1707.840609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.840609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.104960 (E_RNA) where: Base-Base interactions energy: -1174.436 where: short stacking energy: -506.000 Base-Backbone interact. energy: -2.914 local terms energy: -534.754789 where: bonds (distance) C4'-P energy: -82.880 bonds (distance) P-C4' energy: -90.763 flat angles C4'-P-C4' energy: -125.555 flat angles P-C4'-P energy: -82.375 tors. eta vs tors. theta energy: -153.183 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1597.219038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.219038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.306933 (E_RNA) where: Base-Base interactions energy: -1094.308 where: short stacking energy: -447.302 Base-Backbone interact. energy: 1.494 local terms energy: -507.492370 where: bonds (distance) C4'-P energy: -86.338 bonds (distance) P-C4' energy: -104.409 flat angles C4'-P-C4' energy: -114.958 flat angles P-C4'-P energy: -73.046 tors. eta vs tors. theta energy: -128.742 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1477.601350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.601350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.768374 (E_RNA) where: Base-Base interactions energy: -1000.800 where: short stacking energy: -411.010 Base-Backbone interact. energy: 0.324 local terms energy: -481.292754 where: bonds (distance) C4'-P energy: -78.065 bonds (distance) P-C4' energy: -106.560 flat angles C4'-P-C4' energy: -106.183 flat angles P-C4'-P energy: -79.341 tors. eta vs tors. theta energy: -111.144 Dist. restrs. and SS energy: 4.167 (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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2282.988127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.988127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.857296 (E_RNA) where: Base-Base interactions energy: -1576.628 where: short stacking energy: -663.579 Base-Backbone interact. energy: 0.307 local terms energy: -709.535920 where: bonds (distance) C4'-P energy: -122.767 bonds (distance) P-C4' energy: -131.115 flat angles C4'-P-C4' energy: -148.764 flat angles P-C4'-P energy: -92.919 tors. eta vs tors. theta energy: -213.970 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2239.028230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.028230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.073119 (E_RNA) where: Base-Base interactions energy: -1536.160 where: short stacking energy: -651.385 Base-Backbone interact. energy: -0.160 local terms energy: -705.753668 where: bonds (distance) C4'-P energy: -137.778 bonds (distance) P-C4' energy: -105.563 flat angles C4'-P-C4' energy: -144.945 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -214.935 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2148.209663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.209663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.455166 (E_RNA) where: Base-Base interactions energy: -1503.893 where: short stacking energy: -624.115 Base-Backbone interact. energy: 2.118 local terms energy: -648.680113 where: bonds (distance) C4'-P energy: -108.216 bonds (distance) P-C4' energy: -117.711 flat angles C4'-P-C4' energy: -137.251 flat angles P-C4'-P energy: -84.331 tors. eta vs tors. theta energy: -201.170 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2100.947104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.947104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.258193 (E_RNA) where: Base-Base interactions energy: -1466.447 where: short stacking energy: -627.732 Base-Backbone interact. energy: 6.443 local terms energy: -648.254402 where: bonds (distance) C4'-P energy: -98.608 bonds (distance) P-C4' energy: -106.478 flat angles C4'-P-C4' energy: -146.106 flat angles P-C4'-P energy: -88.857 tors. eta vs tors. theta energy: -208.205 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1933.798333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.798333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.402656 (E_RNA) where: Base-Base interactions energy: -1340.278 where: short stacking energy: -545.395 Base-Backbone interact. energy: 0.042 local terms energy: -596.166457 where: bonds (distance) C4'-P energy: -111.207 bonds (distance) P-C4' energy: -105.700 flat angles C4'-P-C4' energy: -131.874 flat angles P-C4'-P energy: -75.081 tors. eta vs tors. theta energy: -172.303 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1948.290380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.290380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.688192 (E_RNA) where: Base-Base interactions energy: -1363.166 where: short stacking energy: -581.362 Base-Backbone interact. energy: -1.341 local terms energy: -586.180912 where: bonds (distance) C4'-P energy: -95.638 bonds (distance) P-C4' energy: -112.799 flat angles C4'-P-C4' energy: -114.521 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -190.389 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1790.246238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.246238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.038483 (E_RNA) where: Base-Base interactions energy: -1228.705 where: short stacking energy: -523.074 Base-Backbone interact. energy: -4.045 local terms energy: -563.288932 where: bonds (distance) C4'-P energy: -106.731 bonds (distance) P-C4' energy: -91.502 flat angles C4'-P-C4' energy: -126.291 flat angles P-C4'-P energy: -76.921 tors. eta vs tors. theta energy: -161.844 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1683.832473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.832473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.295456 (E_RNA) where: Base-Base interactions energy: -1133.017 where: short stacking energy: -470.720 Base-Backbone interact. energy: 0.448 local terms energy: -554.726378 where: bonds (distance) C4'-P energy: -112.485 bonds (distance) P-C4' energy: -108.675 flat angles C4'-P-C4' energy: -121.490 flat angles P-C4'-P energy: -71.744 tors. eta vs tors. theta energy: -140.333 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1592.865081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.865081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.704135 (E_RNA) where: Base-Base interactions energy: -1116.265 where: short stacking energy: -442.620 Base-Backbone interact. energy: 0.658 local terms energy: -480.096520 where: bonds (distance) C4'-P energy: -93.517 bonds (distance) P-C4' energy: -89.769 flat angles C4'-P-C4' energy: -113.577 flat angles P-C4'-P energy: -56.460 tors. eta vs tors. theta energy: -126.773 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1492.482507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.482507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.316075 (E_RNA) where: Base-Base interactions energy: -1033.422 where: short stacking energy: -419.267 Base-Backbone interact. energy: -2.443 local terms energy: -460.451722 where: bonds (distance) C4'-P energy: -89.132 bonds (distance) P-C4' energy: -88.234 flat angles C4'-P-C4' energy: -107.757 flat angles P-C4'-P energy: -61.475 tors. eta vs tors. theta energy: -113.854 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2290.000685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.000685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.038360 (E_RNA) where: Base-Base interactions energy: -1571.439 where: short stacking energy: -662.051 Base-Backbone interact. energy: -0.736 local terms energy: -720.863592 where: bonds (distance) C4'-P energy: -124.588 bonds (distance) P-C4' energy: -129.698 flat angles C4'-P-C4' energy: -150.724 flat angles P-C4'-P energy: -98.342 tors. eta vs tors. theta energy: -217.511 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2235.938652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.938652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.386713 (E_RNA) where: Base-Base interactions energy: -1536.693 where: short stacking energy: -637.483 Base-Backbone interact. energy: -2.679 local terms energy: -700.014410 where: bonds (distance) C4'-P energy: -123.546 bonds (distance) P-C4' energy: -118.030 flat angles C4'-P-C4' energy: -141.469 flat angles P-C4'-P energy: -99.241 tors. eta vs tors. theta energy: -217.728 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2145.972655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.972655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.362698 (E_RNA) where: Base-Base interactions energy: -1485.756 where: short stacking energy: -620.351 Base-Backbone interact. energy: -2.423 local terms energy: -662.183434 where: bonds (distance) C4'-P energy: -118.080 bonds (distance) P-C4' energy: -125.707 flat angles C4'-P-C4' energy: -136.405 flat angles P-C4'-P energy: -90.458 tors. eta vs tors. theta energy: -191.533 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2091.527254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.527254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.896601 (E_RNA) where: Base-Base interactions energy: -1443.487 where: short stacking energy: -593.186 Base-Backbone interact. energy: -3.367 local terms energy: -648.042899 where: bonds (distance) C4'-P energy: -108.165 bonds (distance) P-C4' energy: -111.343 flat angles C4'-P-C4' energy: -147.535 flat angles P-C4'-P energy: -97.470 tors. eta vs tors. theta energy: -183.530 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2001.963397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.963397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.620368 (E_RNA) where: Base-Base interactions energy: -1372.952 where: short stacking energy: -591.801 Base-Backbone interact. energy: -0.426 local terms energy: -631.242320 where: bonds (distance) C4'-P energy: -103.996 bonds (distance) P-C4' energy: -116.822 flat angles C4'-P-C4' energy: -129.176 flat angles P-C4'-P energy: -90.181 tors. eta vs tors. theta energy: -191.069 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1932.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.439290 (E_RNA) where: Base-Base interactions energy: -1346.147 where: short stacking energy: -566.314 Base-Backbone interact. energy: -2.369 local terms energy: -586.923844 where: bonds (distance) C4'-P energy: -100.836 bonds (distance) P-C4' energy: -85.368 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -85.860 tors. eta vs tors. theta energy: -182.153 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1758.685982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.685982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.943415 (E_RNA) where: Base-Base interactions energy: -1208.395 where: short stacking energy: -499.585 Base-Backbone interact. energy: 5.169 local terms energy: -558.716947 where: bonds (distance) C4'-P energy: -111.013 bonds (distance) P-C4' energy: -110.554 flat angles C4'-P-C4' energy: -114.237 flat angles P-C4'-P energy: -77.643 tors. eta vs tors. theta energy: -145.270 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1721.645802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.645802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.957172 (E_RNA) where: Base-Base interactions energy: -1169.421 where: short stacking energy: -509.939 Base-Backbone interact. energy: 4.116 local terms energy: -559.652187 where: bonds (distance) C4'-P energy: -87.025 bonds (distance) P-C4' energy: -115.113 flat angles C4'-P-C4' energy: -113.026 flat angles P-C4'-P energy: -80.529 tors. eta vs tors. theta energy: -163.961 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1578.038231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.038231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.715980 (E_RNA) where: Base-Base interactions energy: -1091.473 where: short stacking energy: -446.252 Base-Backbone interact. energy: -2.074 local terms energy: -493.169340 where: bonds (distance) C4'-P energy: -87.278 bonds (distance) P-C4' energy: -100.453 flat angles C4'-P-C4' energy: -98.756 flat angles P-C4'-P energy: -70.261 tors. eta vs tors. theta energy: -136.422 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1477.382132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.382132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.101832 (E_RNA) where: Base-Base interactions energy: -1024.867 where: short stacking energy: -416.552 Base-Backbone interact. energy: 2.173 local terms energy: -457.408307 where: bonds (distance) C4'-P energy: -87.646 bonds (distance) P-C4' energy: -102.226 flat angles C4'-P-C4' energy: -102.961 flat angles P-C4'-P energy: -51.027 tors. eta vs tors. theta energy: -113.549 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2278.554436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.554436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.786399 (E_RNA) where: Base-Base interactions energy: -1578.313 where: short stacking energy: -659.507 Base-Backbone interact. energy: -3.593 local terms energy: -698.880317 where: bonds (distance) C4'-P energy: -130.045 bonds (distance) P-C4' energy: -121.350 flat angles C4'-P-C4' energy: -135.996 flat angles P-C4'-P energy: -107.406 tors. eta vs tors. theta energy: -204.082 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2255.109517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.109517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.115552 (E_RNA) where: Base-Base interactions energy: -1535.215 where: short stacking energy: -630.392 Base-Backbone interact. energy: -2.637 local terms energy: -720.262984 where: bonds (distance) C4'-P energy: -124.245 bonds (distance) P-C4' energy: -132.541 flat angles C4'-P-C4' energy: -147.272 flat angles P-C4'-P energy: -104.246 tors. eta vs tors. theta energy: -211.958 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2142.774837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.774837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.896544 (E_RNA) where: Base-Base interactions energy: -1467.106 where: short stacking energy: -612.281 Base-Backbone interact. energy: -2.509 local terms energy: -678.281241 where: bonds (distance) C4'-P energy: -113.317 bonds (distance) P-C4' energy: -128.705 flat angles C4'-P-C4' energy: -147.395 flat angles P-C4'-P energy: -89.665 tors. eta vs tors. theta energy: -199.199 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2103.316206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.316206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.561064 (E_RNA) where: Base-Base interactions energy: -1448.121 where: short stacking energy: -618.184 Base-Backbone interact. energy: -1.290 local terms energy: -658.150169 where: bonds (distance) C4'-P energy: -112.875 bonds (distance) P-C4' energy: -120.098 flat angles C4'-P-C4' energy: -138.133 flat angles P-C4'-P energy: -83.444 tors. eta vs tors. theta energy: -203.601 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2038.234540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.234540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.769879 (E_RNA) where: Base-Base interactions energy: -1393.787 where: short stacking energy: -593.884 Base-Backbone interact. energy: -1.609 local terms energy: -646.373112 where: bonds (distance) C4'-P energy: -125.245 bonds (distance) P-C4' energy: -108.433 flat angles C4'-P-C4' energy: -128.746 flat angles P-C4'-P energy: -90.340 tors. eta vs tors. theta energy: -193.609 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1921.529682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.616433 (E_RNA) where: Base-Base interactions energy: -1324.164 where: short stacking energy: -554.833 Base-Backbone interact. energy: 2.161 local terms energy: -602.613219 where: bonds (distance) C4'-P energy: -117.037 bonds (distance) P-C4' energy: -104.672 flat angles C4'-P-C4' energy: -128.870 flat angles P-C4'-P energy: -74.364 tors. eta vs tors. theta energy: -177.670 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1732.700049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.700049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.244447 (E_RNA) where: Base-Base interactions energy: -1176.282 where: short stacking energy: -492.278 Base-Backbone interact. energy: 0.792 local terms energy: -560.754310 where: bonds (distance) C4'-P energy: -101.866 bonds (distance) P-C4' energy: -106.452 flat angles C4'-P-C4' energy: -125.493 flat angles P-C4'-P energy: -83.500 tors. eta vs tors. theta energy: -143.444 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1659.337361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.972239 (E_RNA) where: Base-Base interactions energy: -1115.532 where: short stacking energy: -481.141 Base-Backbone interact. energy: -1.196 local terms energy: -546.243491 where: bonds (distance) C4'-P energy: -103.978 bonds (distance) P-C4' energy: -98.064 flat angles C4'-P-C4' energy: -117.002 flat angles P-C4'-P energy: -78.507 tors. eta vs tors. theta energy: -148.693 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1584.864733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.864733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.946856 (E_RNA) where: Base-Base interactions energy: -1076.779 where: short stacking energy: -447.800 Base-Backbone interact. energy: -1.783 local terms energy: -515.384458 where: bonds (distance) C4'-P energy: -96.437 bonds (distance) P-C4' energy: -86.333 flat angles C4'-P-C4' energy: -122.073 flat angles P-C4'-P energy: -76.819 tors. eta vs tors. theta energy: -133.723 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1509.685218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.685218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.199660 (E_RNA) where: Base-Base interactions energy: -1057.961 where: short stacking energy: -409.935 Base-Backbone interact. energy: 2.279 local terms energy: -456.517996 where: bonds (distance) C4'-P energy: -93.001 bonds (distance) P-C4' energy: -86.932 flat angles C4'-P-C4' energy: -97.145 flat angles P-C4'-P energy: -61.729 tors. eta vs tors. theta energy: -117.710 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2276.481730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.481730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.780507 (E_RNA) where: Base-Base interactions energy: -1566.711 where: short stacking energy: -652.321 Base-Backbone interact. energy: -0.470 local terms energy: -712.599596 where: bonds (distance) C4'-P energy: -132.138 bonds (distance) P-C4' energy: -122.710 flat angles C4'-P-C4' energy: -149.565 flat angles P-C4'-P energy: -97.138 tors. eta vs tors. theta energy: -211.049 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2224.636277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.636277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.160751 (E_RNA) where: Base-Base interactions energy: -1548.355 where: short stacking energy: -638.623 Base-Backbone interact. energy: -2.027 local terms energy: -675.778985 where: bonds (distance) C4'-P energy: -115.720 bonds (distance) P-C4' energy: -93.994 flat angles C4'-P-C4' energy: -142.632 flat angles P-C4'-P energy: -109.013 tors. eta vs tors. theta energy: -214.419 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2148.824493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.824493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.686441 (E_RNA) where: Base-Base interactions energy: -1456.094 where: short stacking energy: -618.622 Base-Backbone interact. energy: -2.219 local terms energy: -694.373760 where: bonds (distance) C4'-P energy: -116.443 bonds (distance) P-C4' energy: -121.213 flat angles C4'-P-C4' energy: -141.974 flat angles P-C4'-P energy: -99.351 tors. eta vs tors. theta energy: -215.393 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2102.388467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.388467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.278844 (E_RNA) where: Base-Base interactions energy: -1461.205 where: short stacking energy: -628.229 Base-Backbone interact. energy: -1.463 local terms energy: -644.611122 where: bonds (distance) C4'-P energy: -102.929 bonds (distance) P-C4' energy: -101.948 flat angles C4'-P-C4' energy: -147.716 flat angles P-C4'-P energy: -81.748 tors. eta vs tors. theta energy: -210.270 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1988.512705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.512705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.494254 (E_RNA) where: Base-Base interactions energy: -1347.849 where: short stacking energy: -579.828 Base-Backbone interact. energy: -1.511 local terms energy: -641.134193 where: bonds (distance) C4'-P energy: -108.482 bonds (distance) P-C4' energy: -100.173 flat angles C4'-P-C4' energy: -138.031 flat angles P-C4'-P energy: -101.655 tors. eta vs tors. theta energy: -192.794 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1925.360422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.360422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.684009 (E_RNA) where: Base-Base interactions energy: -1340.404 where: short stacking energy: -538.826 Base-Backbone interact. energy: -2.446 local terms energy: -588.834072 where: bonds (distance) C4'-P energy: -98.139 bonds (distance) P-C4' energy: -105.038 flat angles C4'-P-C4' energy: -110.968 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -188.114 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1750.814546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.814546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.145598 (E_RNA) where: Base-Base interactions energy: -1199.924 where: short stacking energy: -482.503 Base-Backbone interact. energy: 0.866 local terms energy: -556.087002 where: bonds (distance) C4'-P energy: -116.435 bonds (distance) P-C4' energy: -98.827 flat angles C4'-P-C4' energy: -121.130 flat angles P-C4'-P energy: -80.748 tors. eta vs tors. theta energy: -138.948 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1716.482618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.482618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.038653 (E_RNA) where: Base-Base interactions energy: -1178.818 where: short stacking energy: -486.871 Base-Backbone interact. energy: -0.700 local terms energy: -540.521300 where: bonds (distance) C4'-P energy: -92.436 bonds (distance) P-C4' energy: -105.095 flat angles C4'-P-C4' energy: -127.300 flat angles P-C4'-P energy: -64.088 tors. eta vs tors. theta energy: -151.603 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1583.984692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.984692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.474034 (E_RNA) where: Base-Base interactions energy: -1074.183 where: short stacking energy: -466.969 Base-Backbone interact. energy: -2.032 local terms energy: -514.259059 where: bonds (distance) C4'-P energy: -103.402 bonds (distance) P-C4' energy: -92.781 flat angles C4'-P-C4' energy: -103.636 flat angles P-C4'-P energy: -76.576 tors. eta vs tors. theta energy: -137.864 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1514.625989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.344097 (E_RNA) where: Base-Base interactions energy: -1032.787 where: short stacking energy: -426.335 Base-Backbone interact. energy: 1.295 local terms energy: -491.852704 where: bonds (distance) C4'-P energy: -102.926 bonds (distance) P-C4' energy: -111.861 flat angles C4'-P-C4' energy: -100.307 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -123.789 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2252.282244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.282244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.795502 (E_RNA) where: Base-Base interactions energy: -1540.170 where: short stacking energy: -655.281 Base-Backbone interact. energy: -2.942 local terms energy: -711.683888 where: bonds (distance) C4'-P energy: -133.746 bonds (distance) P-C4' energy: -123.287 flat angles C4'-P-C4' energy: -142.114 flat angles P-C4'-P energy: -98.054 tors. eta vs tors. theta energy: -214.483 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2238.690129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.690129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.965535 (E_RNA) where: Base-Base interactions energy: -1525.935 where: short stacking energy: -669.818 Base-Backbone interact. energy: -2.406 local terms energy: -712.624343 where: bonds (distance) C4'-P energy: -124.590 bonds (distance) P-C4' energy: -114.624 flat angles C4'-P-C4' energy: -145.782 flat angles P-C4'-P energy: -114.627 tors. eta vs tors. theta energy: -213.002 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2142.717230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.717230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.314412 (E_RNA) where: Base-Base interactions energy: -1475.587 where: short stacking energy: -610.870 Base-Backbone interact. energy: -0.603 local terms energy: -670.124331 where: bonds (distance) C4'-P energy: -129.562 bonds (distance) P-C4' energy: -129.282 flat angles C4'-P-C4' energy: -125.278 flat angles P-C4'-P energy: -87.839 tors. eta vs tors. theta energy: -198.163 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2098.732599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.732599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.735053 (E_RNA) where: Base-Base interactions energy: -1454.338 where: short stacking energy: -605.056 Base-Backbone interact. energy: -1.598 local terms energy: -649.798282 where: bonds (distance) C4'-P energy: -102.395 bonds (distance) P-C4' energy: -109.505 flat angles C4'-P-C4' energy: -139.757 flat angles P-C4'-P energy: -102.054 tors. eta vs tors. theta energy: -196.088 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2014.642931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.642931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.046499 (E_RNA) where: Base-Base interactions energy: -1376.936 where: short stacking energy: -578.655 Base-Backbone interact. energy: -1.425 local terms energy: -641.685983 where: bonds (distance) C4'-P energy: -126.971 bonds (distance) P-C4' energy: -112.873 flat angles C4'-P-C4' energy: -131.070 flat angles P-C4'-P energy: -88.036 tors. eta vs tors. theta energy: -182.735 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1895.681956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.681956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.519580 (E_RNA) where: Base-Base interactions energy: -1288.684 where: short stacking energy: -539.969 Base-Backbone interact. energy: -1.597 local terms energy: -607.238083 where: bonds (distance) C4'-P energy: -86.458 bonds (distance) P-C4' energy: -127.074 flat angles C4'-P-C4' energy: -133.657 flat angles P-C4'-P energy: -80.928 tors. eta vs tors. theta energy: -179.122 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1751.474542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.474542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.657324 (E_RNA) where: Base-Base interactions energy: -1207.900 where: short stacking energy: -494.201 Base-Backbone interact. energy: -1.605 local terms energy: -545.152495 where: bonds (distance) C4'-P energy: -89.174 bonds (distance) P-C4' energy: -101.783 flat angles C4'-P-C4' energy: -114.654 flat angles P-C4'-P energy: -83.168 tors. eta vs tors. theta energy: -156.373 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1715.823548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.823548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.324369 (E_RNA) where: Base-Base interactions energy: -1176.116 where: short stacking energy: -511.698 Base-Backbone interact. energy: 2.060 local terms energy: -546.268617 where: bonds (distance) C4'-P energy: -88.905 bonds (distance) P-C4' energy: -99.740 flat angles C4'-P-C4' energy: -121.825 flat angles P-C4'-P energy: -86.023 tors. eta vs tors. theta energy: -149.777 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1542.853548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.853548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.553407 (E_RNA) where: Base-Base interactions energy: -1046.099 where: short stacking energy: -430.400 Base-Backbone interact. energy: -0.766 local terms energy: -507.688466 where: bonds (distance) C4'-P energy: -94.426 bonds (distance) P-C4' energy: -101.529 flat angles C4'-P-C4' energy: -121.671 flat angles P-C4'-P energy: -62.326 tors. eta vs tors. theta energy: -127.736 Dist. restrs. and SS energy: 11.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1450.443145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.443145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.327907 (E_RNA) where: Base-Base interactions energy: -1006.605 where: short stacking energy: -423.098 Base-Backbone interact. energy: -1.216 local terms energy: -447.507239 where: bonds (distance) C4'-P energy: -73.226 bonds (distance) P-C4' energy: -93.940 flat angles C4'-P-C4' energy: -106.200 flat angles P-C4'-P energy: -55.835 tors. eta vs tors. theta energy: -118.306 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2260.029530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.029530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.433411 (E_RNA) where: Base-Base interactions energy: -1560.197 where: short stacking energy: -661.078 Base-Backbone interact. energy: -2.401 local terms energy: -699.834816 where: bonds (distance) C4'-P energy: -112.482 bonds (distance) P-C4' energy: -120.606 flat angles C4'-P-C4' energy: -148.620 flat angles P-C4'-P energy: -102.014 tors. eta vs tors. theta energy: -216.114 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2244.827194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.827194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.785625 (E_RNA) where: Base-Base interactions energy: -1545.078 where: short stacking energy: -648.161 Base-Backbone interact. energy: -1.989 local terms energy: -700.718175 where: bonds (distance) C4'-P energy: -124.416 bonds (distance) P-C4' energy: -126.279 flat angles C4'-P-C4' energy: -151.454 flat angles P-C4'-P energy: -86.623 tors. eta vs tors. theta energy: -211.946 Dist. restrs. and SS energy: 2.958 (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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2130.989439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.989439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.826865 (E_RNA) where: Base-Base interactions energy: -1495.640 where: short stacking energy: -616.437 Base-Backbone interact. energy: -3.798 local terms energy: -634.388268 where: bonds (distance) C4'-P energy: -118.315 bonds (distance) P-C4' energy: -116.594 flat angles C4'-P-C4' energy: -139.093 flat angles P-C4'-P energy: -71.660 tors. eta vs tors. theta energy: -188.726 Dist. restrs. and SS energy: 2.837 (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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2090.315954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.315954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.770034 (E_RNA) where: Base-Base interactions energy: -1436.054 where: short stacking energy: -602.035 Base-Backbone interact. energy: 3.179 local terms energy: -662.895341 where: bonds (distance) C4'-P energy: -121.987 bonds (distance) P-C4' energy: -133.533 flat angles C4'-P-C4' energy: -147.378 flat angles P-C4'-P energy: -73.442 tors. eta vs tors. theta energy: -186.556 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1993.395568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.395568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.458111 (E_RNA) where: Base-Base interactions energy: -1358.387 where: short stacking energy: -588.204 Base-Backbone interact. energy: 1.833 local terms energy: -639.904183 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -117.371 flat angles C4'-P-C4' energy: -126.168 flat angles P-C4'-P energy: -82.042 tors. eta vs tors. theta energy: -197.466 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1895.233028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.233028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.600393 (E_RNA) where: Base-Base interactions energy: -1292.547 where: short stacking energy: -549.992 Base-Backbone interact. energy: 0.458 local terms energy: -606.511291 where: bonds (distance) C4'-P energy: -94.676 bonds (distance) P-C4' energy: -113.906 flat angles C4'-P-C4' energy: -127.352 flat angles P-C4'-P energy: -91.046 tors. eta vs tors. theta energy: -179.531 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1751.832869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.832869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.237588 (E_RNA) where: Base-Base interactions energy: -1208.995 where: short stacking energy: -526.587 Base-Backbone interact. energy: -2.758 local terms energy: -542.484603 where: bonds (distance) C4'-P energy: -100.329 bonds (distance) P-C4' energy: -96.733 flat angles C4'-P-C4' energy: -116.333 flat angles P-C4'-P energy: -77.491 tors. eta vs tors. theta energy: -151.598 Dist. restrs. and SS energy: 2.405 (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: 368 Temperature: 1.250000 Total energy: -1711.845219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.845219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.298759 (E_RNA) where: Base-Base interactions energy: -1191.933 where: short stacking energy: -470.335 Base-Backbone interact. energy: -1.431 local terms energy: -522.934367 where: bonds (distance) C4'-P energy: -81.335 bonds (distance) P-C4' energy: -88.149 flat angles C4'-P-C4' energy: -123.314 flat angles P-C4'-P energy: -79.510 tors. eta vs tors. theta energy: -150.626 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: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1496.577806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.577806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.148282 (E_RNA) where: Base-Base interactions energy: -1046.262 where: short stacking energy: -408.687 Base-Backbone interact. energy: -1.059 local terms energy: -452.828272 where: bonds (distance) C4'-P energy: -92.926 bonds (distance) P-C4' energy: -91.943 flat angles C4'-P-C4' energy: -101.715 flat angles P-C4'-P energy: -53.757 tors. eta vs tors. theta energy: -112.487 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1500.390521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.390521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.618476 (E_RNA) where: Base-Base interactions energy: -1019.915 where: short stacking energy: -440.187 Base-Backbone interact. energy: -1.857 local terms energy: -490.846246 where: bonds (distance) C4'-P energy: -94.696 bonds (distance) P-C4' energy: -113.358 flat angles C4'-P-C4' energy: -98.048 flat angles P-C4'-P energy: -61.828 tors. eta vs tors. theta energy: -122.916 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2254.728590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.728590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.809881 (E_RNA) where: Base-Base interactions energy: -1551.976 where: short stacking energy: -645.621 Base-Backbone interact. energy: -0.329 local terms energy: -704.505064 where: bonds (distance) C4'-P energy: -119.128 bonds (distance) P-C4' energy: -120.176 flat angles C4'-P-C4' energy: -150.151 flat angles P-C4'-P energy: -99.997 tors. eta vs tors. theta energy: -215.054 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2237.682931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.682931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.565956 (E_RNA) where: Base-Base interactions energy: -1559.870 where: short stacking energy: -678.382 Base-Backbone interact. energy: 1.214 local terms energy: -681.909295 where: bonds (distance) C4'-P energy: -109.789 bonds (distance) P-C4' energy: -114.162 flat angles C4'-P-C4' energy: -150.165 flat angles P-C4'-P energy: -90.340 tors. eta vs tors. theta energy: -217.453 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2156.076225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.076225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.640370 (E_RNA) where: Base-Base interactions energy: -1498.859 where: short stacking energy: -612.048 Base-Backbone interact. energy: -3.578 local terms energy: -656.203630 where: bonds (distance) C4'-P energy: -123.316 bonds (distance) P-C4' energy: -108.192 flat angles C4'-P-C4' energy: -135.397 flat angles P-C4'-P energy: -84.455 tors. eta vs tors. theta energy: -204.843 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2050.675734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.675734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.753866 (E_RNA) where: Base-Base interactions energy: -1415.418 where: short stacking energy: -602.696 Base-Backbone interact. energy: -2.977 local terms energy: -634.358582 where: bonds (distance) C4'-P energy: -111.113 bonds (distance) P-C4' energy: -112.072 flat angles C4'-P-C4' energy: -133.931 flat angles P-C4'-P energy: -84.735 tors. eta vs tors. theta energy: -192.507 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2012.608129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.608129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.352511 (E_RNA) where: Base-Base interactions energy: -1361.027 where: short stacking energy: -568.512 Base-Backbone interact. energy: 0.430 local terms energy: -655.755822 where: bonds (distance) C4'-P energy: -108.476 bonds (distance) P-C4' energy: -118.082 flat angles C4'-P-C4' energy: -144.847 flat angles P-C4'-P energy: -91.380 tors. eta vs tors. theta energy: -192.971 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1835.860575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.860575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.508025 (E_RNA) where: Base-Base interactions energy: -1255.363 where: short stacking energy: -515.584 Base-Backbone interact. energy: -3.382 local terms energy: -580.762958 where: bonds (distance) C4'-P energy: -107.944 bonds (distance) P-C4' energy: -108.389 flat angles C4'-P-C4' energy: -112.571 flat angles P-C4'-P energy: -87.145 tors. eta vs tors. theta energy: -164.714 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1687.403750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.403750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.904018 (E_RNA) where: Base-Base interactions energy: -1162.529 where: short stacking energy: -508.370 Base-Backbone interact. energy: -0.426 local terms energy: -527.949075 where: bonds (distance) C4'-P energy: -103.152 bonds (distance) P-C4' energy: -98.253 flat angles C4'-P-C4' energy: -106.000 flat angles P-C4'-P energy: -69.810 tors. eta vs tors. theta energy: -150.734 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1713.853025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.853025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.143123 (E_RNA) where: Base-Base interactions energy: -1168.366 where: short stacking energy: -462.351 Base-Backbone interact. energy: 1.914 local terms energy: -550.691298 where: bonds (distance) C4'-P energy: -102.619 bonds (distance) P-C4' energy: -102.989 flat angles C4'-P-C4' energy: -117.640 flat angles P-C4'-P energy: -67.930 tors. eta vs tors. theta energy: -159.513 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1574.149695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.149695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.157862 (E_RNA) where: Base-Base interactions energy: -1079.370 where: short stacking energy: -456.612 Base-Backbone interact. energy: -2.574 local terms energy: -499.214442 where: bonds (distance) C4'-P energy: -98.145 bonds (distance) P-C4' energy: -80.443 flat angles C4'-P-C4' energy: -108.651 flat angles P-C4'-P energy: -76.203 tors. eta vs tors. theta energy: -135.773 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1527.576025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.576025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.455558 (E_RNA) where: Base-Base interactions energy: -1025.378 where: short stacking energy: -441.624 Base-Backbone interact. energy: -3.284 local terms energy: -506.793487 where: bonds (distance) C4'-P energy: -90.428 bonds (distance) P-C4' energy: -96.034 flat angles C4'-P-C4' energy: -122.388 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -126.302 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2269.395678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.395678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.734206 (E_RNA) where: Base-Base interactions energy: -1580.851 where: short stacking energy: -661.798 Base-Backbone interact. energy: -1.178 local terms energy: -689.705211 where: bonds (distance) C4'-P energy: -115.640 bonds (distance) P-C4' energy: -125.685 flat angles C4'-P-C4' energy: -142.382 flat angles P-C4'-P energy: -96.718 tors. eta vs tors. theta energy: -209.279 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2222.620393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.620393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.219422 (E_RNA) where: Base-Base interactions energy: -1532.115 where: short stacking energy: -647.367 Base-Backbone interact. energy: -3.419 local terms energy: -691.686057 where: bonds (distance) C4'-P energy: -113.708 bonds (distance) P-C4' energy: -131.025 flat angles C4'-P-C4' energy: -141.133 flat angles P-C4'-P energy: -93.673 tors. eta vs tors. theta energy: -212.147 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2093.763311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.763311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.172541 (E_RNA) where: Base-Base interactions energy: -1446.041 where: short stacking energy: -604.380 Base-Backbone interact. energy: 0.537 local terms energy: -649.668385 where: bonds (distance) C4'-P energy: -102.966 bonds (distance) P-C4' energy: -127.020 flat angles C4'-P-C4' energy: -126.611 flat angles P-C4'-P energy: -102.169 tors. eta vs tors. theta energy: -190.901 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2081.381720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.381720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.792058 (E_RNA) where: Base-Base interactions energy: -1455.823 where: short stacking energy: -599.722 Base-Backbone interact. energy: -1.863 local terms energy: -625.106099 where: bonds (distance) C4'-P energy: -107.603 bonds (distance) P-C4' energy: -109.741 flat angles C4'-P-C4' energy: -130.646 flat angles P-C4'-P energy: -79.225 tors. eta vs tors. theta energy: -197.891 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1987.905196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.905196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.007371 (E_RNA) where: Base-Base interactions energy: -1373.689 where: short stacking energy: -569.677 Base-Backbone interact. energy: -0.975 local terms energy: -615.343521 where: bonds (distance) C4'-P energy: -110.444 bonds (distance) P-C4' energy: -115.952 flat angles C4'-P-C4' energy: -128.037 flat angles P-C4'-P energy: -82.975 tors. eta vs tors. theta energy: -177.935 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1855.620690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.620690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.287271 (E_RNA) where: Base-Base interactions energy: -1294.912 where: short stacking energy: -523.566 Base-Backbone interact. energy: -0.474 local terms energy: -563.901123 where: bonds (distance) C4'-P energy: -102.574 bonds (distance) P-C4' energy: -101.567 flat angles C4'-P-C4' energy: -121.774 flat angles P-C4'-P energy: -67.974 tors. eta vs tors. theta energy: -170.012 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1766.011228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.011228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.407590 (E_RNA) where: Base-Base interactions energy: -1207.662 where: short stacking energy: -501.758 Base-Backbone interact. energy: -1.091 local terms energy: -560.654905 where: bonds (distance) C4'-P energy: -106.989 bonds (distance) P-C4' energy: -98.937 flat angles C4'-P-C4' energy: -119.432 flat angles P-C4'-P energy: -83.491 tors. eta vs tors. theta energy: -151.805 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1632.550207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.550207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.474798 (E_RNA) where: Base-Base interactions energy: -1145.092 where: short stacking energy: -485.044 Base-Backbone interact. energy: -1.160 local terms energy: -488.222576 where: bonds (distance) C4'-P energy: -88.160 bonds (distance) P-C4' energy: -91.491 flat angles C4'-P-C4' energy: -102.342 flat angles P-C4'-P energy: -73.699 tors. eta vs tors. theta energy: -132.531 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1654.308800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.308800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.513546 (E_RNA) where: Base-Base interactions energy: -1155.142 where: short stacking energy: -511.300 Base-Backbone interact. energy: -1.373 local terms energy: -508.998256 where: bonds (distance) C4'-P energy: -98.456 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -111.823 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -156.512 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1450.575999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.575999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.172871 (E_RNA) where: Base-Base interactions energy: -992.654 where: short stacking energy: -402.220 Base-Backbone interact. energy: 0.360 local terms energy: -462.879283 where: bonds (distance) C4'-P energy: -89.581 bonds (distance) P-C4' energy: -96.113 flat angles C4'-P-C4' energy: -104.782 flat angles P-C4'-P energy: -68.811 tors. eta vs tors. theta energy: -103.592 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2266.191230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.191230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.691992 (E_RNA) where: Base-Base interactions energy: -1540.240 where: short stacking energy: -649.313 Base-Backbone interact. energy: -3.755 local terms energy: -724.696741 where: bonds (distance) C4'-P energy: -127.193 bonds (distance) P-C4' energy: -129.079 flat angles C4'-P-C4' energy: -155.455 flat angles P-C4'-P energy: -100.838 tors. eta vs tors. theta energy: -212.131 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2223.487536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.487536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.403627 (E_RNA) where: Base-Base interactions energy: -1528.608 where: short stacking energy: -646.303 Base-Backbone interact. energy: 0.754 local terms energy: -698.549056 where: bonds (distance) C4'-P energy: -117.924 bonds (distance) P-C4' energy: -118.096 flat angles C4'-P-C4' energy: -148.218 flat angles P-C4'-P energy: -100.595 tors. eta vs tors. theta energy: -213.716 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2074.769311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.769311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.964391 (E_RNA) where: Base-Base interactions energy: -1441.921 where: short stacking energy: -587.961 Base-Backbone interact. energy: -1.263 local terms energy: -633.780376 where: bonds (distance) C4'-P energy: -103.457 bonds (distance) P-C4' energy: -129.924 flat angles C4'-P-C4' energy: -125.460 flat angles P-C4'-P energy: -80.475 tors. eta vs tors. theta energy: -194.465 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2026.407320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.407320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.648736 (E_RNA) where: Base-Base interactions energy: -1392.016 where: short stacking energy: -579.784 Base-Backbone interact. energy: -2.584 local terms energy: -636.048540 where: bonds (distance) C4'-P energy: -111.736 bonds (distance) P-C4' energy: -120.566 flat angles C4'-P-C4' energy: -129.366 flat angles P-C4'-P energy: -94.578 tors. eta vs tors. theta energy: -179.802 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1997.607531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.607531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.574603 (E_RNA) where: Base-Base interactions energy: -1360.592 where: short stacking energy: -569.671 Base-Backbone interact. energy: -0.093 local terms energy: -639.890255 where: bonds (distance) C4'-P energy: -118.421 bonds (distance) P-C4' energy: -112.856 flat angles C4'-P-C4' energy: -138.367 flat angles P-C4'-P energy: -80.126 tors. eta vs tors. theta energy: -190.120 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1871.752544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.752544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.156323 (E_RNA) where: Base-Base interactions energy: -1274.008 where: short stacking energy: -529.733 Base-Backbone interact. energy: -0.559 local terms energy: -601.589382 where: bonds (distance) C4'-P energy: -101.627 bonds (distance) P-C4' energy: -114.919 flat angles C4'-P-C4' energy: -125.150 flat angles P-C4'-P energy: -89.586 tors. eta vs tors. theta energy: -170.308 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1769.172096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.172096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.427416 (E_RNA) where: Base-Base interactions energy: -1219.856 where: short stacking energy: -502.659 Base-Backbone interact. energy: 2.299 local terms energy: -554.870615 where: bonds (distance) C4'-P energy: -111.580 bonds (distance) P-C4' energy: -107.784 flat angles C4'-P-C4' energy: -107.780 flat angles P-C4'-P energy: -78.966 tors. eta vs tors. theta energy: -148.761 Dist. restrs. and SS energy: 3.255 (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: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1627.048511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.048511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.830786 (E_RNA) where: Base-Base interactions energy: -1084.119 where: short stacking energy: -465.982 Base-Backbone interact. energy: 2.287 local terms energy: -552.998981 where: bonds (distance) C4'-P energy: -92.920 bonds (distance) P-C4' energy: -97.414 flat angles C4'-P-C4' energy: -136.980 flat angles P-C4'-P energy: -76.195 tors. eta vs tors. theta energy: -149.490 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1602.254290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.254290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.269093 (E_RNA) where: Base-Base interactions energy: -1098.577 where: short stacking energy: -463.546 Base-Backbone interact. energy: 3.871 local terms energy: -516.562882 where: bonds (distance) C4'-P energy: -84.874 bonds (distance) P-C4' energy: -103.503 flat angles C4'-P-C4' energy: -96.218 flat angles P-C4'-P energy: -80.585 tors. eta vs tors. theta energy: -151.383 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1463.795379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.795379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.278444 (E_RNA) where: Base-Base interactions energy: -1012.273 where: short stacking energy: -404.198 Base-Backbone interact. energy: 1.020 local terms energy: -464.024776 where: bonds (distance) C4'-P energy: -86.409 bonds (distance) P-C4' energy: -103.644 flat angles C4'-P-C4' energy: -90.133 flat angles P-C4'-P energy: -74.170 tors. eta vs tors. theta energy: -109.669 Dist. restrs. and SS energy: 11.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2267.189092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.189092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.510719 (E_RNA) where: Base-Base interactions energy: -1558.757 where: short stacking energy: -659.815 Base-Backbone interact. energy: -0.241 local terms energy: -711.512678 where: bonds (distance) C4'-P energy: -132.974 bonds (distance) P-C4' energy: -121.960 flat angles C4'-P-C4' energy: -143.021 flat angles P-C4'-P energy: -97.432 tors. eta vs tors. theta energy: -216.125 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2214.240582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.240582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.342560 (E_RNA) where: Base-Base interactions energy: -1541.952 where: short stacking energy: -629.073 Base-Backbone interact. energy: -2.712 local terms energy: -671.678837 where: bonds (distance) C4'-P energy: -116.649 bonds (distance) P-C4' energy: -126.420 flat angles C4'-P-C4' energy: -132.447 flat angles P-C4'-P energy: -86.424 tors. eta vs tors. theta energy: -209.739 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2082.395229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.395229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.016651 (E_RNA) where: Base-Base interactions energy: -1438.997 where: short stacking energy: -600.075 Base-Backbone interact. energy: -1.787 local terms energy: -643.232440 where: bonds (distance) C4'-P energy: -100.045 bonds (distance) P-C4' energy: -122.345 flat angles C4'-P-C4' energy: -125.670 flat angles P-C4'-P energy: -93.313 tors. eta vs tors. theta energy: -201.859 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2061.779559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.779559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.224621 (E_RNA) where: Base-Base interactions energy: -1428.151 where: short stacking energy: -588.221 Base-Backbone interact. energy: 1.340 local terms energy: -638.413147 where: bonds (distance) C4'-P energy: -96.185 bonds (distance) P-C4' energy: -122.846 flat angles C4'-P-C4' energy: -139.609 flat angles P-C4'-P energy: -83.211 tors. eta vs tors. theta energy: -196.562 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1943.298951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.298951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.919900 (E_RNA) where: Base-Base interactions energy: -1374.291 where: short stacking energy: -584.243 Base-Backbone interact. energy: -3.821 local terms energy: -566.807894 where: bonds (distance) C4'-P energy: -93.056 bonds (distance) P-C4' energy: -97.988 flat angles C4'-P-C4' energy: -118.576 flat angles P-C4'-P energy: -84.066 tors. eta vs tors. theta energy: -173.121 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1931.981117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.981117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.917085 (E_RNA) where: Base-Base interactions energy: -1336.486 where: short stacking energy: -550.786 Base-Backbone interact. energy: -1.034 local terms energy: -597.397536 where: bonds (distance) C4'-P energy: -96.893 bonds (distance) P-C4' energy: -119.103 flat angles C4'-P-C4' energy: -124.075 flat angles P-C4'-P energy: -85.259 tors. eta vs tors. theta energy: -172.067 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1809.276280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.276280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.777621 (E_RNA) where: Base-Base interactions energy: -1243.299 where: short stacking energy: -532.773 Base-Backbone interact. energy: -3.023 local terms energy: -565.455948 where: bonds (distance) C4'-P energy: -102.076 bonds (distance) P-C4' energy: -103.408 flat angles C4'-P-C4' energy: -118.421 flat angles P-C4'-P energy: -75.862 tors. eta vs tors. theta energy: -165.687 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1604.753275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.753275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.069854 (E_RNA) where: Base-Base interactions energy: -1101.737 where: short stacking energy: -452.898 Base-Backbone interact. energy: -1.611 local terms energy: -503.722479 where: bonds (distance) C4'-P energy: -82.138 bonds (distance) P-C4' energy: -106.220 flat angles C4'-P-C4' energy: -104.410 flat angles P-C4'-P energy: -69.503 tors. eta vs tors. theta energy: -141.452 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1612.465199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.465199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.506186 (E_RNA) where: Base-Base interactions energy: -1106.020 where: short stacking energy: -458.677 Base-Backbone interact. energy: 0.065 local terms energy: -511.551001 where: bonds (distance) C4'-P energy: -91.579 bonds (distance) P-C4' energy: -89.369 flat angles C4'-P-C4' energy: -104.129 flat angles P-C4'-P energy: -81.551 tors. eta vs tors. theta energy: -144.923 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1496.377703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.377703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.555898 (E_RNA) where: Base-Base interactions energy: -1041.205 where: short stacking energy: -420.427 Base-Backbone interact. energy: -2.768 local terms energy: -467.582779 where: bonds (distance) C4'-P energy: -101.974 bonds (distance) P-C4' energy: -90.980 flat angles C4'-P-C4' energy: -103.051 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -124.796 Dist. restrs. and SS energy: 15.178 (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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2274.852071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.852071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.192595 (E_RNA) where: Base-Base interactions energy: -1576.258 where: short stacking energy: -657.488 Base-Backbone interact. energy: -2.886 local terms energy: -698.048219 where: bonds (distance) C4'-P energy: -120.118 bonds (distance) P-C4' energy: -125.085 flat angles C4'-P-C4' energy: -147.272 flat angles P-C4'-P energy: -86.764 tors. eta vs tors. theta energy: -218.808 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2211.885807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.885807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.643358 (E_RNA) where: Base-Base interactions energy: -1512.970 where: short stacking energy: -632.517 Base-Backbone interact. energy: -5.215 local terms energy: -700.458410 where: bonds (distance) C4'-P energy: -122.421 bonds (distance) P-C4' energy: -123.878 flat angles C4'-P-C4' energy: -148.481 flat angles P-C4'-P energy: -96.253 tors. eta vs tors. theta energy: -209.425 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2101.426122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.426122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.621161 (E_RNA) where: Base-Base interactions energy: -1436.252 where: short stacking energy: -615.262 Base-Backbone interact. energy: -0.628 local terms energy: -666.740596 where: bonds (distance) C4'-P energy: -119.539 bonds (distance) P-C4' energy: -109.596 flat angles C4'-P-C4' energy: -140.810 flat angles P-C4'-P energy: -95.642 tors. eta vs tors. theta energy: -201.154 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2010.584575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.584575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.379117 (E_RNA) where: Base-Base interactions energy: -1385.008 where: short stacking energy: -580.597 Base-Backbone interact. energy: -3.450 local terms energy: -623.921116 where: bonds (distance) C4'-P energy: -117.943 bonds (distance) P-C4' energy: -104.402 flat angles C4'-P-C4' energy: -125.213 flat angles P-C4'-P energy: -91.866 tors. eta vs tors. theta energy: -184.496 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1985.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.434346 (E_RNA) where: Base-Base interactions energy: -1357.152 where: short stacking energy: -559.188 Base-Backbone interact. energy: 0.354 local terms energy: -632.637085 where: bonds (distance) C4'-P energy: -110.353 bonds (distance) P-C4' energy: -131.808 flat angles C4'-P-C4' energy: -128.518 flat angles P-C4'-P energy: -86.216 tors. eta vs tors. theta energy: -175.743 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1890.372845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.372845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.651516 (E_RNA) where: Base-Base interactions energy: -1282.186 where: short stacking energy: -560.456 Base-Backbone interact. energy: 0.787 local terms energy: -611.252373 where: bonds (distance) C4'-P energy: -120.780 bonds (distance) P-C4' energy: -99.312 flat angles C4'-P-C4' energy: -126.856 flat angles P-C4'-P energy: -85.524 tors. eta vs tors. theta energy: -178.780 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1798.691398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.691398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.358853 (E_RNA) where: Base-Base interactions energy: -1261.508 where: short stacking energy: -507.538 Base-Backbone interact. energy: 1.198 local terms energy: -541.049685 where: bonds (distance) C4'-P energy: -86.066 bonds (distance) P-C4' energy: -91.513 flat angles C4'-P-C4' energy: -123.393 flat angles P-C4'-P energy: -80.871 tors. eta vs tors. theta energy: -159.206 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1580.390776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.390776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.065510 (E_RNA) where: Base-Base interactions energy: -1099.189 where: short stacking energy: -460.364 Base-Backbone interact. energy: -1.235 local terms energy: -485.641539 where: bonds (distance) C4'-P energy: -82.775 bonds (distance) P-C4' energy: -100.774 flat angles C4'-P-C4' energy: -100.972 flat angles P-C4'-P energy: -75.965 tors. eta vs tors. theta energy: -125.155 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1606.324836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.324836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.949280 (E_RNA) where: Base-Base interactions energy: -1079.262 where: short stacking energy: -445.512 Base-Backbone interact. energy: -3.134 local terms energy: -530.553431 where: bonds (distance) C4'-P energy: -120.932 bonds (distance) P-C4' energy: -105.311 flat angles C4'-P-C4' energy: -106.101 flat angles P-C4'-P energy: -66.904 tors. eta vs tors. theta energy: -131.306 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1502.859941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.859941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.331160 (E_RNA) where: Base-Base interactions energy: -1024.948 where: short stacking energy: -432.883 Base-Backbone interact. energy: -0.648 local terms energy: -485.735302 where: bonds (distance) C4'-P energy: -86.344 bonds (distance) P-C4' energy: -104.338 flat angles C4'-P-C4' energy: -111.995 flat angles P-C4'-P energy: -66.520 tors. eta vs tors. theta energy: -116.538 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2269.924701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.924701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.049964 (E_RNA) where: Base-Base interactions energy: -1549.600 where: short stacking energy: -634.336 Base-Backbone interact. energy: 0.646 local terms energy: -723.095100 where: bonds (distance) C4'-P energy: -133.452 bonds (distance) P-C4' energy: -133.681 flat angles C4'-P-C4' energy: -144.611 flat angles P-C4'-P energy: -103.071 tors. eta vs tors. theta energy: -208.279 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2236.563075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.563075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.403621 (E_RNA) where: Base-Base interactions energy: -1563.068 where: short stacking energy: -633.632 Base-Backbone interact. energy: -1.215 local terms energy: -678.120109 where: bonds (distance) C4'-P energy: -109.763 bonds (distance) P-C4' energy: -121.729 flat angles C4'-P-C4' energy: -149.408 flat angles P-C4'-P energy: -89.052 tors. eta vs tors. theta energy: -208.168 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2065.461549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.461549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.667082 (E_RNA) where: Base-Base interactions energy: -1431.856 where: short stacking energy: -590.004 Base-Backbone interact. energy: -0.138 local terms energy: -635.673884 where: bonds (distance) C4'-P energy: -105.768 bonds (distance) P-C4' energy: -119.625 flat angles C4'-P-C4' energy: -134.648 flat angles P-C4'-P energy: -90.824 tors. eta vs tors. theta energy: -184.809 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1992.516690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.516690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.465344 (E_RNA) where: Base-Base interactions energy: -1366.997 where: short stacking energy: -574.667 Base-Backbone interact. energy: -1.117 local terms energy: -626.350587 where: bonds (distance) C4'-P energy: -115.610 bonds (distance) P-C4' energy: -115.333 flat angles C4'-P-C4' energy: -119.510 flat angles P-C4'-P energy: -89.822 tors. eta vs tors. theta energy: -186.076 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1989.872754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.872754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.303118 (E_RNA) where: Base-Base interactions energy: -1394.044 where: short stacking energy: -595.775 Base-Backbone interact. energy: -1.412 local terms energy: -596.847121 where: bonds (distance) C4'-P energy: -95.226 bonds (distance) P-C4' energy: -116.827 flat angles C4'-P-C4' energy: -119.465 flat angles P-C4'-P energy: -77.784 tors. eta vs tors. theta energy: -187.546 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1936.033313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.033313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.537802 (E_RNA) where: Base-Base interactions energy: -1335.747 where: short stacking energy: -553.767 Base-Backbone interact. energy: -2.713 local terms energy: -610.077417 where: bonds (distance) C4'-P energy: -110.938 bonds (distance) P-C4' energy: -103.505 flat angles C4'-P-C4' energy: -127.537 flat angles P-C4'-P energy: -93.830 tors. eta vs tors. theta energy: -174.267 Dist. restrs. and SS energy: 12.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1848.611538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.611538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.278437 (E_RNA) where: Base-Base interactions energy: -1281.700 where: short stacking energy: -533.621 Base-Backbone interact. energy: 0.771 local terms energy: -569.349876 where: bonds (distance) C4'-P energy: -87.111 bonds (distance) P-C4' energy: -114.969 flat angles C4'-P-C4' energy: -121.687 flat angles P-C4'-P energy: -73.447 tors. eta vs tors. theta energy: -172.136 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1614.437385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.437385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.438241 (E_RNA) where: Base-Base interactions energy: -1072.620 where: short stacking energy: -456.219 Base-Backbone interact. energy: 4.493 local terms energy: -548.311410 where: bonds (distance) C4'-P energy: -117.630 bonds (distance) P-C4' energy: -121.585 flat angles C4'-P-C4' energy: -108.310 flat angles P-C4'-P energy: -73.182 tors. eta vs tors. theta energy: -127.604 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1546.004447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.004447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.455228 (E_RNA) where: Base-Base interactions energy: -1068.980 where: short stacking energy: -420.503 Base-Backbone interact. energy: 3.198 local terms energy: -494.673130 where: bonds (distance) C4'-P energy: -99.217 bonds (distance) P-C4' energy: -87.466 flat angles C4'-P-C4' energy: -103.639 flat angles P-C4'-P energy: -74.754 tors. eta vs tors. theta energy: -129.596 Dist. restrs. and SS energy: 14.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1495.807324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.807324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.000130 (E_RNA) where: Base-Base interactions energy: -1020.455 where: short stacking energy: -407.436 Base-Backbone interact. energy: -1.105 local terms energy: -479.440635 where: bonds (distance) C4'-P energy: -82.863 bonds (distance) P-C4' energy: -106.439 flat angles C4'-P-C4' energy: -106.300 flat angles P-C4'-P energy: -66.652 tors. eta vs tors. theta energy: -117.185 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2259.014359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.014359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.002889 (E_RNA) where: Base-Base interactions energy: -1561.678 where: short stacking energy: -653.699 Base-Backbone interact. energy: -2.796 local terms energy: -696.528939 where: bonds (distance) C4'-P energy: -130.321 bonds (distance) P-C4' energy: -125.285 flat angles C4'-P-C4' energy: -141.693 flat angles P-C4'-P energy: -93.949 tors. eta vs tors. theta energy: -205.281 Dist. restrs. and SS energy: 1.989 (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: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2219.287596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.287596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.806032 (E_RNA) where: Base-Base interactions energy: -1569.827 where: short stacking energy: -651.362 Base-Backbone interact. energy: -0.798 local terms energy: -651.181051 where: bonds (distance) C4'-P energy: -101.720 bonds (distance) P-C4' energy: -106.404 flat angles C4'-P-C4' energy: -141.196 flat angles P-C4'-P energy: -95.902 tors. eta vs tors. theta energy: -205.959 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2139.042262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.042262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.314761 (E_RNA) where: Base-Base interactions energy: -1475.322 where: short stacking energy: -638.658 Base-Backbone interact. energy: -0.005 local terms energy: -664.987093 where: bonds (distance) C4'-P energy: -108.748 bonds (distance) P-C4' energy: -118.917 flat angles C4'-P-C4' energy: -148.736 flat angles P-C4'-P energy: -83.518 tors. eta vs tors. theta energy: -205.068 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2098.644793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.644793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.261549 (E_RNA) where: Base-Base interactions energy: -1440.758 where: short stacking energy: -601.200 Base-Backbone interact. energy: -0.397 local terms energy: -659.106245 where: bonds (distance) C4'-P energy: -102.478 bonds (distance) P-C4' energy: -115.363 flat angles C4'-P-C4' energy: -141.118 flat angles P-C4'-P energy: -98.606 tors. eta vs tors. theta energy: -201.541 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1948.358766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.358766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.032323 (E_RNA) where: Base-Base interactions energy: -1356.270 where: short stacking energy: -549.078 Base-Backbone interact. energy: -1.240 local terms energy: -593.522951 where: bonds (distance) C4'-P energy: -96.494 bonds (distance) P-C4' energy: -114.589 flat angles C4'-P-C4' energy: -128.291 flat angles P-C4'-P energy: -82.516 tors. eta vs tors. theta energy: -171.633 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1936.680687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.680687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.368666 (E_RNA) where: Base-Base interactions energy: -1340.348 where: short stacking energy: -561.653 Base-Backbone interact. energy: -2.680 local terms energy: -599.340719 where: bonds (distance) C4'-P energy: -112.570 bonds (distance) P-C4' energy: -101.243 flat angles C4'-P-C4' energy: -115.999 flat angles P-C4'-P energy: -88.810 tors. eta vs tors. theta energy: -180.719 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1806.744426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.744426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.717495 (E_RNA) where: Base-Base interactions energy: -1218.951 where: short stacking energy: -505.205 Base-Backbone interact. energy: -2.374 local terms energy: -589.392790 where: bonds (distance) C4'-P energy: -104.704 bonds (distance) P-C4' energy: -115.735 flat angles C4'-P-C4' energy: -126.047 flat angles P-C4'-P energy: -88.732 tors. eta vs tors. theta energy: -154.174 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1657.803433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.803433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.966182 (E_RNA) where: Base-Base interactions energy: -1131.874 where: short stacking energy: -482.107 Base-Backbone interact. energy: -1.843 local terms energy: -527.248848 where: bonds (distance) C4'-P energy: -102.630 bonds (distance) P-C4' energy: -103.157 flat angles C4'-P-C4' energy: -120.344 flat angles P-C4'-P energy: -70.897 tors. eta vs tors. theta energy: -130.221 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1563.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.051715 (E_RNA) where: Base-Base interactions energy: -1084.436 where: short stacking energy: -444.101 Base-Backbone interact. energy: -2.350 local terms energy: -481.265119 where: bonds (distance) C4'-P energy: -87.749 bonds (distance) P-C4' energy: -109.494 flat angles C4'-P-C4' energy: -93.426 flat angles P-C4'-P energy: -62.631 tors. eta vs tors. theta energy: -127.965 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1468.496145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.496145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.564004 (E_RNA) where: Base-Base interactions energy: -1002.460 where: short stacking energy: -393.698 Base-Backbone interact. energy: 5.551 local terms energy: -481.655130 where: bonds (distance) C4'-P energy: -109.201 bonds (distance) P-C4' energy: -84.377 flat angles C4'-P-C4' energy: -111.688 flat angles P-C4'-P energy: -74.397 tors. eta vs tors. theta energy: -101.991 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2294.631044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.631044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.623177 (E_RNA) where: Base-Base interactions energy: -1581.658 where: short stacking energy: -628.210 Base-Backbone interact. energy: -3.365 local terms energy: -710.600184 where: bonds (distance) C4'-P energy: -129.188 bonds (distance) P-C4' energy: -130.052 flat angles C4'-P-C4' energy: -138.338 flat angles P-C4'-P energy: -108.834 tors. eta vs tors. theta energy: -204.189 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2228.217721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.799210 (E_RNA) where: Base-Base interactions energy: -1547.822 where: short stacking energy: -627.124 Base-Backbone interact. energy: -0.248 local terms energy: -681.728821 where: bonds (distance) C4'-P energy: -123.694 bonds (distance) P-C4' energy: -118.297 flat angles C4'-P-C4' energy: -132.648 flat angles P-C4'-P energy: -96.603 tors. eta vs tors. theta energy: -210.487 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2108.989539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.989539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.758267 (E_RNA) where: Base-Base interactions energy: -1436.791 where: short stacking energy: -610.123 Base-Backbone interact. energy: -1.173 local terms energy: -673.794299 where: bonds (distance) C4'-P energy: -112.730 bonds (distance) P-C4' energy: -127.153 flat angles C4'-P-C4' energy: -137.568 flat angles P-C4'-P energy: -94.468 tors. eta vs tors. theta energy: -201.876 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2050.709173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.709173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.368531 (E_RNA) where: Base-Base interactions energy: -1445.742 where: short stacking energy: -634.558 Base-Backbone interact. energy: 0.915 local terms energy: -608.540638 where: bonds (distance) C4'-P energy: -93.772 bonds (distance) P-C4' energy: -120.571 flat angles C4'-P-C4' energy: -115.631 flat angles P-C4'-P energy: -80.465 tors. eta vs tors. theta energy: -198.101 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1993.179758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.179758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.454149 (E_RNA) where: Base-Base interactions energy: -1384.494 where: short stacking energy: -560.446 Base-Backbone interact. energy: -1.623 local terms energy: -614.337640 where: bonds (distance) C4'-P energy: -117.731 bonds (distance) P-C4' energy: -117.618 flat angles C4'-P-C4' energy: -127.894 flat angles P-C4'-P energy: -75.038 tors. eta vs tors. theta energy: -176.056 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1901.182503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.182503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.594036 (E_RNA) where: Base-Base interactions energy: -1317.761 where: short stacking energy: -536.077 Base-Backbone interact. energy: -1.003 local terms energy: -585.830534 where: bonds (distance) C4'-P energy: -108.770 bonds (distance) P-C4' energy: -91.766 flat angles C4'-P-C4' energy: -129.555 flat angles P-C4'-P energy: -79.189 tors. eta vs tors. theta energy: -176.551 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1832.353210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.353210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.463251 (E_RNA) where: Base-Base interactions energy: -1273.209 where: short stacking energy: -546.873 Base-Backbone interact. energy: 0.238 local terms energy: -562.491866 where: bonds (distance) C4'-P energy: -86.670 bonds (distance) P-C4' energy: -91.253 flat angles C4'-P-C4' energy: -124.615 flat angles P-C4'-P energy: -88.674 tors. eta vs tors. theta energy: -171.279 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1603.414121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.414121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.931393 (E_RNA) where: Base-Base interactions energy: -1094.888 where: short stacking energy: -457.156 Base-Backbone interact. energy: -1.892 local terms energy: -510.151013 where: bonds (distance) C4'-P energy: -83.020 bonds (distance) P-C4' energy: -92.811 flat angles C4'-P-C4' energy: -116.738 flat angles P-C4'-P energy: -80.378 tors. eta vs tors. theta energy: -137.204 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1563.712072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.712072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.595831 (E_RNA) where: Base-Base interactions energy: -1071.904 where: short stacking energy: -447.729 Base-Backbone interact. energy: 3.011 local terms energy: -498.702479 where: bonds (distance) C4'-P energy: -100.893 bonds (distance) P-C4' energy: -90.476 flat angles C4'-P-C4' energy: -105.221 flat angles P-C4'-P energy: -71.827 tors. eta vs tors. theta energy: -130.286 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1456.249646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.249646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.795030 (E_RNA) where: Base-Base interactions energy: -1011.815 where: short stacking energy: -414.047 Base-Backbone interact. energy: -0.147 local terms energy: -450.832940 where: bonds (distance) C4'-P energy: -86.257 bonds (distance) P-C4' energy: -81.255 flat angles C4'-P-C4' energy: -110.551 flat angles P-C4'-P energy: -68.911 tors. eta vs tors. theta energy: -103.858 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2279.490347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.490347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.426631 (E_RNA) where: Base-Base interactions energy: -1586.293 where: short stacking energy: -650.975 Base-Backbone interact. energy: -1.948 local terms energy: -694.186186 where: bonds (distance) C4'-P energy: -132.121 bonds (distance) P-C4' energy: -121.971 flat angles C4'-P-C4' energy: -137.884 flat angles P-C4'-P energy: -101.302 tors. eta vs tors. theta energy: -200.908 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2222.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.331293 (E_RNA) where: Base-Base interactions energy: -1551.183 where: short stacking energy: -634.955 Base-Backbone interact. energy: -3.548 local terms energy: -671.600714 where: bonds (distance) C4'-P energy: -113.506 bonds (distance) P-C4' energy: -124.606 flat angles C4'-P-C4' energy: -133.337 flat angles P-C4'-P energy: -90.937 tors. eta vs tors. theta energy: -209.215 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2142.190689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.190689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.732652 (E_RNA) where: Base-Base interactions energy: -1483.052 where: short stacking energy: -612.719 Base-Backbone interact. energy: -0.621 local terms energy: -660.059664 where: bonds (distance) C4'-P energy: -112.509 bonds (distance) P-C4' energy: -122.149 flat angles C4'-P-C4' energy: -144.580 flat angles P-C4'-P energy: -82.068 tors. eta vs tors. theta energy: -198.754 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2071.126617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.126617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.700966 (E_RNA) where: Base-Base interactions energy: -1438.851 where: short stacking energy: -606.306 Base-Backbone interact. energy: -1.467 local terms energy: -632.382346 where: bonds (distance) C4'-P energy: -104.991 bonds (distance) P-C4' energy: -93.380 flat angles C4'-P-C4' energy: -144.170 flat angles P-C4'-P energy: -92.512 tors. eta vs tors. theta energy: -197.329 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2000.864679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.864679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.818081 (E_RNA) where: Base-Base interactions energy: -1396.219 where: short stacking energy: -581.751 Base-Backbone interact. energy: -1.450 local terms energy: -607.148823 where: bonds (distance) C4'-P energy: -112.715 bonds (distance) P-C4' energy: -110.301 flat angles C4'-P-C4' energy: -129.976 flat angles P-C4'-P energy: -72.525 tors. eta vs tors. theta energy: -181.631 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1912.579232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.579232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.163302 (E_RNA) where: Base-Base interactions energy: -1307.326 where: short stacking energy: -555.734 Base-Backbone interact. energy: -2.289 local terms energy: -604.547698 where: bonds (distance) C4'-P energy: -109.646 bonds (distance) P-C4' energy: -116.803 flat angles C4'-P-C4' energy: -124.515 flat angles P-C4'-P energy: -83.958 tors. eta vs tors. theta energy: -169.626 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1848.478017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.478017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.316167 (E_RNA) where: Base-Base interactions energy: -1315.612 where: short stacking energy: -547.672 Base-Backbone interact. energy: -2.472 local terms energy: -534.232017 where: bonds (distance) C4'-P energy: -70.136 bonds (distance) P-C4' energy: -97.497 flat angles C4'-P-C4' energy: -134.141 flat angles P-C4'-P energy: -70.454 tors. eta vs tors. theta energy: -162.004 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1636.725681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.725681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.242512 (E_RNA) where: Base-Base interactions energy: -1102.025 where: short stacking energy: -450.129 Base-Backbone interact. energy: -1.977 local terms energy: -534.239966 where: bonds (distance) C4'-P energy: -98.379 bonds (distance) P-C4' energy: -108.019 flat angles C4'-P-C4' energy: -109.066 flat angles P-C4'-P energy: -78.941 tors. eta vs tors. theta energy: -139.835 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1630.544458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.544458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.274944 (E_RNA) where: Base-Base interactions energy: -1133.430 where: short stacking energy: -473.545 Base-Backbone interact. energy: -1.597 local terms energy: -498.247439 where: bonds (distance) C4'-P energy: -84.765 bonds (distance) P-C4' energy: -97.974 flat angles C4'-P-C4' energy: -103.611 flat angles P-C4'-P energy: -80.799 tors. eta vs tors. theta energy: -131.099 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1461.575700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.575700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.912753 (E_RNA) where: Base-Base interactions energy: -999.916 where: short stacking energy: -410.138 Base-Backbone interact. energy: -1.499 local terms energy: -466.497982 where: bonds (distance) C4'-P energy: -90.382 bonds (distance) P-C4' energy: -101.682 flat angles C4'-P-C4' energy: -101.335 flat angles P-C4'-P energy: -68.292 tors. eta vs tors. theta energy: -104.807 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2284.084133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.084133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.416467 (E_RNA) where: Base-Base interactions energy: -1581.775 where: short stacking energy: -662.042 Base-Backbone interact. energy: -1.888 local terms energy: -703.752779 where: bonds (distance) C4'-P energy: -119.769 bonds (distance) P-C4' energy: -123.450 flat angles C4'-P-C4' energy: -148.536 flat angles P-C4'-P energy: -98.550 tors. eta vs tors. theta energy: -213.449 Dist. restrs. and SS energy: 3.332 (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: 378 Temperature: 0.950000 Total energy: -2234.801158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.801158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.969904 (E_RNA) where: Base-Base interactions energy: -1525.780 where: short stacking energy: -639.215 Base-Backbone interact. energy: 3.610 local terms energy: -714.799765 where: bonds (distance) C4'-P energy: -124.831 bonds (distance) P-C4' energy: -126.050 flat angles C4'-P-C4' energy: -148.518 flat angles P-C4'-P energy: -99.531 tors. eta vs tors. theta energy: -215.869 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2147.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.123125 (E_RNA) where: Base-Base interactions energy: -1507.921 where: short stacking energy: -619.673 Base-Backbone interact. energy: -0.450 local terms energy: -640.752691 where: bonds (distance) C4'-P energy: -100.326 bonds (distance) P-C4' energy: -107.650 flat angles C4'-P-C4' energy: -139.083 flat angles P-C4'-P energy: -92.902 tors. eta vs tors. theta energy: -200.792 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2064.393467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.393467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.713103 (E_RNA) where: Base-Base interactions energy: -1441.788 where: short stacking energy: -587.800 Base-Backbone interact. energy: -2.193 local terms energy: -622.732511 where: bonds (distance) C4'-P energy: -95.213 bonds (distance) P-C4' energy: -119.388 flat angles C4'-P-C4' energy: -127.416 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: -201.748 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2000.232122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.232122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.187024 (E_RNA) where: Base-Base interactions energy: -1379.222 where: short stacking energy: -584.146 Base-Backbone interact. energy: 1.191 local terms energy: -625.156549 where: bonds (distance) C4'-P energy: -100.945 bonds (distance) P-C4' energy: -116.216 flat angles C4'-P-C4' energy: -128.480 flat angles P-C4'-P energy: -85.998 tors. eta vs tors. theta energy: -193.517 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1892.550055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.550055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.916349 (E_RNA) where: Base-Base interactions energy: -1324.999 where: short stacking energy: -535.303 Base-Backbone interact. energy: -2.950 local terms energy: -566.967051 where: bonds (distance) C4'-P energy: -89.987 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -128.824 flat angles P-C4'-P energy: -83.206 tors. eta vs tors. theta energy: -170.118 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1810.363054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.363054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.103742 (E_RNA) where: Base-Base interactions energy: -1257.669 where: short stacking energy: -506.700 Base-Backbone interact. energy: -2.640 local terms energy: -554.794870 where: bonds (distance) C4'-P energy: -91.965 bonds (distance) P-C4' energy: -92.647 flat angles C4'-P-C4' energy: -122.768 flat angles P-C4'-P energy: -90.253 tors. eta vs tors. theta energy: -157.162 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1670.744768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.744768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.884118 (E_RNA) where: Base-Base interactions energy: -1134.797 where: short stacking energy: -485.626 Base-Backbone interact. energy: 3.049 local terms energy: -543.135694 where: bonds (distance) C4'-P energy: -95.067 bonds (distance) P-C4' energy: -93.237 flat angles C4'-P-C4' energy: -118.248 flat angles P-C4'-P energy: -79.087 tors. eta vs tors. theta energy: -157.496 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1584.531851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.531851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.671013 (E_RNA) where: Base-Base interactions energy: -1092.751 where: short stacking energy: -433.686 Base-Backbone interact. energy: 4.124 local terms energy: -501.044339 where: bonds (distance) C4'-P energy: -69.076 bonds (distance) P-C4' energy: -94.951 flat angles C4'-P-C4' energy: -124.616 flat angles P-C4'-P energy: -81.299 tors. eta vs tors. theta energy: -131.102 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1476.646036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.646036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.925875 (E_RNA) where: Base-Base interactions energy: -1010.479 where: short stacking energy: -427.907 Base-Backbone interact. energy: 5.787 local terms energy: -477.233595 where: bonds (distance) C4'-P energy: -90.961 bonds (distance) P-C4' energy: -92.789 flat angles C4'-P-C4' energy: -110.249 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -119.929 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2302.787400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.787400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.378799 (E_RNA) where: Base-Base interactions energy: -1607.487 where: short stacking energy: -665.265 Base-Backbone interact. energy: -2.694 local terms energy: -694.197012 where: bonds (distance) C4'-P energy: -124.415 bonds (distance) P-C4' energy: -114.195 flat angles C4'-P-C4' energy: -149.887 flat angles P-C4'-P energy: -92.593 tors. eta vs tors. theta energy: -213.106 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2235.830849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.830849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.600197 (E_RNA) where: Base-Base interactions energy: -1555.067 where: short stacking energy: -647.509 Base-Backbone interact. energy: 0.338 local terms energy: -682.871096 where: bonds (distance) C4'-P energy: -117.255 bonds (distance) P-C4' energy: -110.486 flat angles C4'-P-C4' energy: -142.938 flat angles P-C4'-P energy: -98.093 tors. eta vs tors. theta energy: -214.099 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2134.058265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.058265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.059637 (E_RNA) where: Base-Base interactions energy: -1462.858 where: short stacking energy: -612.541 Base-Backbone interact. energy: 0.083 local terms energy: -673.284690 where: bonds (distance) C4'-P energy: -118.360 bonds (distance) P-C4' energy: -124.801 flat angles C4'-P-C4' energy: -130.491 flat angles P-C4'-P energy: -89.611 tors. eta vs tors. theta energy: -210.022 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2064.271312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.271312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.426127 (E_RNA) where: Base-Base interactions energy: -1436.410 where: short stacking energy: -598.203 Base-Backbone interact. energy: 1.264 local terms energy: -632.280027 where: bonds (distance) C4'-P energy: -104.748 bonds (distance) P-C4' energy: -116.653 flat angles C4'-P-C4' energy: -132.268 flat angles P-C4'-P energy: -75.746 tors. eta vs tors. theta energy: -202.864 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2019.165966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.165966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.839446 (E_RNA) where: Base-Base interactions energy: -1392.493 where: short stacking energy: -591.896 Base-Backbone interact. energy: -0.339 local terms energy: -634.007312 where: bonds (distance) C4'-P energy: -108.377 bonds (distance) P-C4' energy: -113.584 flat angles C4'-P-C4' energy: -125.482 flat angles P-C4'-P energy: -93.880 tors. eta vs tors. theta energy: -192.684 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1905.513360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.513360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.707488 (E_RNA) where: Base-Base interactions energy: -1315.514 where: short stacking energy: -569.670 Base-Backbone interact. energy: -2.588 local terms energy: -588.606166 where: bonds (distance) C4'-P energy: -102.920 bonds (distance) P-C4' energy: -107.650 flat angles C4'-P-C4' energy: -120.748 flat angles P-C4'-P energy: -79.005 tors. eta vs tors. theta energy: -178.283 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1820.882559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.882559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.159963 (E_RNA) where: Base-Base interactions energy: -1296.415 where: short stacking energy: -533.337 Base-Backbone interact. energy: 2.343 local terms energy: -530.088819 where: bonds (distance) C4'-P energy: -95.112 bonds (distance) P-C4' energy: -85.423 flat angles C4'-P-C4' energy: -118.222 flat angles P-C4'-P energy: -68.373 tors. eta vs tors. theta energy: -162.960 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1701.600991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.600991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.563265 (E_RNA) where: Base-Base interactions energy: -1172.824 where: short stacking energy: -470.608 Base-Backbone interact. energy: -0.351 local terms energy: -532.388073 where: bonds (distance) C4'-P energy: -101.628 bonds (distance) P-C4' energy: -100.886 flat angles C4'-P-C4' energy: -110.750 flat angles P-C4'-P energy: -73.962 tors. eta vs tors. theta energy: -145.162 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1608.505510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.505510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.611196 (E_RNA) where: Base-Base interactions energy: -1090.963 where: short stacking energy: -449.177 Base-Backbone interact. energy: 0.025 local terms energy: -522.673490 where: bonds (distance) C4'-P energy: -108.439 bonds (distance) P-C4' energy: -102.310 flat angles C4'-P-C4' energy: -111.698 flat angles P-C4'-P energy: -77.233 tors. eta vs tors. theta energy: -122.993 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1517.980265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.980265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.429595 (E_RNA) where: Base-Base interactions energy: -1045.505 where: short stacking energy: -439.652 Base-Backbone interact. energy: 2.328 local terms energy: -478.252866 where: bonds (distance) C4'-P energy: -95.373 bonds (distance) P-C4' energy: -102.844 flat angles C4'-P-C4' energy: -100.348 flat angles P-C4'-P energy: -62.812 tors. eta vs tors. theta energy: -116.877 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2327.250319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.250319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.522060 (E_RNA) where: Base-Base interactions energy: -1613.546 where: short stacking energy: -674.051 Base-Backbone interact. energy: -1.860 local terms energy: -713.115585 where: bonds (distance) C4'-P energy: -109.949 bonds (distance) P-C4' energy: -128.564 flat angles C4'-P-C4' energy: -149.977 flat angles P-C4'-P energy: -108.143 tors. eta vs tors. theta energy: -216.482 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2256.560939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.560939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.812076 (E_RNA) where: Base-Base interactions energy: -1530.755 where: short stacking energy: -620.037 Base-Backbone interact. energy: -1.875 local terms energy: -725.182315 where: bonds (distance) C4'-P energy: -129.954 bonds (distance) P-C4' energy: -129.059 flat angles C4'-P-C4' energy: -141.360 flat angles P-C4'-P energy: -112.725 tors. eta vs tors. theta energy: -212.084 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2090.329213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.329213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.583806 (E_RNA) where: Base-Base interactions energy: -1439.214 where: short stacking energy: -597.059 Base-Backbone interact. energy: -1.666 local terms energy: -650.703978 where: bonds (distance) C4'-P energy: -106.337 bonds (distance) P-C4' energy: -124.739 flat angles C4'-P-C4' energy: -135.316 flat angles P-C4'-P energy: -93.809 tors. eta vs tors. theta energy: -190.503 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2077.363395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.363395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.315952 (E_RNA) where: Base-Base interactions energy: -1434.249 where: short stacking energy: -604.448 Base-Backbone interact. energy: -3.845 local terms energy: -641.222101 where: bonds (distance) C4'-P energy: -108.042 bonds (distance) P-C4' energy: -118.601 flat angles C4'-P-C4' energy: -132.631 flat angles P-C4'-P energy: -84.683 tors. eta vs tors. theta energy: -197.265 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2013.567708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.567708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.844014 (E_RNA) where: Base-Base interactions energy: -1386.050 where: short stacking energy: -595.344 Base-Backbone interact. energy: -0.796 local terms energy: -628.998357 where: bonds (distance) C4'-P energy: -113.911 bonds (distance) P-C4' energy: -92.712 flat angles C4'-P-C4' energy: -135.889 flat angles P-C4'-P energy: -91.797 tors. eta vs tors. theta energy: -194.690 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1969.489475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.489475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.323781 (E_RNA) where: Base-Base interactions energy: -1375.535 where: short stacking energy: -585.908 Base-Backbone interact. energy: -0.716 local terms energy: -597.073118 where: bonds (distance) C4'-P energy: -101.280 bonds (distance) P-C4' energy: -106.295 flat angles C4'-P-C4' energy: -125.472 flat angles P-C4'-P energy: -70.396 tors. eta vs tors. theta energy: -193.629 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1795.337490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.337490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.339680 (E_RNA) where: Base-Base interactions energy: -1229.721 where: short stacking energy: -549.433 Base-Backbone interact. energy: -0.942 local terms energy: -569.677140 where: bonds (distance) C4'-P energy: -103.598 bonds (distance) P-C4' energy: -89.125 flat angles C4'-P-C4' energy: -133.263 flat angles P-C4'-P energy: -84.806 tors. eta vs tors. theta energy: -158.885 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1664.909507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.909507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.586055 (E_RNA) where: Base-Base interactions energy: -1128.112 where: short stacking energy: -446.627 Base-Backbone interact. energy: -0.980 local terms energy: -539.494835 where: bonds (distance) C4'-P energy: -106.457 bonds (distance) P-C4' energy: -100.720 flat angles C4'-P-C4' energy: -112.665 flat angles P-C4'-P energy: -75.901 tors. eta vs tors. theta energy: -143.752 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1623.732584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.732584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.948006 (E_RNA) where: Base-Base interactions energy: -1110.366 where: short stacking energy: -452.896 Base-Backbone interact. energy: -2.182 local terms energy: -518.399507 where: bonds (distance) C4'-P energy: -94.943 bonds (distance) P-C4' energy: -102.266 flat angles C4'-P-C4' energy: -100.481 flat angles P-C4'-P energy: -71.538 tors. eta vs tors. theta energy: -149.171 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1481.415472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.415472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.695596 (E_RNA) where: Base-Base interactions energy: -1008.361 where: short stacking energy: -423.052 Base-Backbone interact. energy: -3.561 local terms energy: -479.774080 where: bonds (distance) C4'-P energy: -91.017 bonds (distance) P-C4' energy: -105.815 flat angles C4'-P-C4' energy: -103.174 flat angles P-C4'-P energy: -71.783 tors. eta vs tors. theta energy: -107.984 Dist. restrs. and SS energy: 10.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2328.978592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.978592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.765532 (E_RNA) where: Base-Base interactions energy: -1591.147 where: short stacking energy: -669.319 Base-Backbone interact. energy: -3.456 local terms energy: -737.162980 where: bonds (distance) C4'-P energy: -133.414 bonds (distance) P-C4' energy: -141.925 flat angles C4'-P-C4' energy: -141.516 flat angles P-C4'-P energy: -99.826 tors. eta vs tors. theta energy: -220.481 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2254.149298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.149298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.856509 (E_RNA) where: Base-Base interactions energy: -1559.173 where: short stacking energy: -640.312 Base-Backbone interact. energy: -3.028 local terms energy: -693.655616 where: bonds (distance) C4'-P energy: -115.819 bonds (distance) P-C4' energy: -125.781 flat angles C4'-P-C4' energy: -138.097 flat angles P-C4'-P energy: -105.796 tors. eta vs tors. theta energy: -208.163 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2094.622487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.622487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.430808 (E_RNA) where: Base-Base interactions energy: -1460.967 where: short stacking energy: -603.593 Base-Backbone interact. energy: -1.689 local terms energy: -633.774899 where: bonds (distance) C4'-P energy: -112.287 bonds (distance) P-C4' energy: -98.379 flat angles C4'-P-C4' energy: -126.306 flat angles P-C4'-P energy: -102.217 tors. eta vs tors. theta energy: -194.585 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2083.126017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.126017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.521083 (E_RNA) where: Base-Base interactions energy: -1458.805 where: short stacking energy: -617.844 Base-Backbone interact. energy: -0.989 local terms energy: -625.726461 where: bonds (distance) C4'-P energy: -92.645 bonds (distance) P-C4' energy: -125.724 flat angles C4'-P-C4' energy: -137.845 flat angles P-C4'-P energy: -76.414 tors. eta vs tors. theta energy: -193.100 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2015.321866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.321866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.720463 (E_RNA) where: Base-Base interactions energy: -1407.879 where: short stacking energy: -597.126 Base-Backbone interact. energy: -1.521 local terms energy: -608.320875 where: bonds (distance) C4'-P energy: -92.498 bonds (distance) P-C4' energy: -112.477 flat angles C4'-P-C4' energy: -123.708 flat angles P-C4'-P energy: -79.626 tors. eta vs tors. theta energy: -200.011 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1973.374369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.374369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.628179 (E_RNA) where: Base-Base interactions energy: -1347.538 where: short stacking energy: -557.937 Base-Backbone interact. energy: -1.746 local terms energy: -629.343940 where: bonds (distance) C4'-P energy: -108.480 bonds (distance) P-C4' energy: -129.969 flat angles C4'-P-C4' energy: -121.542 flat angles P-C4'-P energy: -91.788 tors. eta vs tors. theta energy: -177.564 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1834.257538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.257538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.580368 (E_RNA) where: Base-Base interactions energy: -1251.339 where: short stacking energy: -539.899 Base-Backbone interact. energy: -0.124 local terms energy: -587.117315 where: bonds (distance) C4'-P energy: -105.851 bonds (distance) P-C4' energy: -96.740 flat angles C4'-P-C4' energy: -144.214 flat angles P-C4'-P energy: -67.294 tors. eta vs tors. theta energy: -173.019 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1658.296874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.296874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.041874 (E_RNA) where: Base-Base interactions energy: -1137.812 where: short stacking energy: -468.669 Base-Backbone interact. energy: -0.120 local terms energy: -523.109729 where: bonds (distance) C4'-P energy: -83.470 bonds (distance) P-C4' energy: -95.583 flat angles C4'-P-C4' energy: -115.132 flat angles P-C4'-P energy: -79.392 tors. eta vs tors. theta energy: -149.533 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1577.559150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.559150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.603873 (E_RNA) where: Base-Base interactions energy: -1063.845 where: short stacking energy: -429.947 Base-Backbone interact. energy: 1.245 local terms energy: -518.003654 where: bonds (distance) C4'-P energy: -105.553 bonds (distance) P-C4' energy: -106.098 flat angles C4'-P-C4' energy: -116.607 flat angles P-C4'-P energy: -73.729 tors. eta vs tors. theta energy: -116.017 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1520.664940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.664940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.654366 (E_RNA) where: Base-Base interactions energy: -1047.178 where: short stacking energy: -446.485 Base-Backbone interact. energy: -2.192 local terms energy: -476.284436 where: bonds (distance) C4'-P energy: -93.889 bonds (distance) P-C4' energy: -105.614 flat angles C4'-P-C4' energy: -111.613 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -120.618 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2293.068426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.068426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.790238 (E_RNA) where: Base-Base interactions energy: -1603.739 where: short stacking energy: -679.536 Base-Backbone interact. energy: -5.171 local terms energy: -684.879636 where: bonds (distance) C4'-P energy: -127.178 bonds (distance) P-C4' energy: -117.361 flat angles C4'-P-C4' energy: -139.655 flat angles P-C4'-P energy: -88.298 tors. eta vs tors. theta energy: -212.388 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2259.283552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.283552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.155276 (E_RNA) where: Base-Base interactions energy: -1563.770 where: short stacking energy: -644.208 Base-Backbone interact. energy: -1.284 local terms energy: -697.101121 where: bonds (distance) C4'-P energy: -112.676 bonds (distance) P-C4' energy: -125.070 flat angles C4'-P-C4' energy: -149.632 flat angles P-C4'-P energy: -94.332 tors. eta vs tors. theta energy: -215.391 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2126.384090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.384090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.125226 (E_RNA) where: Base-Base interactions energy: -1489.450 where: short stacking energy: -624.944 Base-Backbone interact. energy: -1.658 local terms energy: -637.017492 where: bonds (distance) C4'-P energy: -116.704 bonds (distance) P-C4' energy: -101.443 flat angles C4'-P-C4' energy: -148.448 flat angles P-C4'-P energy: -83.563 tors. eta vs tors. theta energy: -186.859 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2068.189819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.189819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.787042 (E_RNA) where: Base-Base interactions energy: -1447.383 where: short stacking energy: -605.318 Base-Backbone interact. energy: -0.313 local terms energy: -624.091539 where: bonds (distance) C4'-P energy: -104.657 bonds (distance) P-C4' energy: -107.197 flat angles C4'-P-C4' energy: -138.404 flat angles P-C4'-P energy: -79.307 tors. eta vs tors. theta energy: -194.526 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2034.179852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.179852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.515601 (E_RNA) where: Base-Base interactions energy: -1412.968 where: short stacking energy: -595.613 Base-Backbone interact. energy: 0.231 local terms energy: -625.779324 where: bonds (distance) C4'-P energy: -93.163 bonds (distance) P-C4' energy: -111.871 flat angles C4'-P-C4' energy: -135.832 flat angles P-C4'-P energy: -96.356 tors. eta vs tors. theta energy: -188.557 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1924.479114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.479114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.023385 (E_RNA) where: Base-Base interactions energy: -1337.429 where: short stacking energy: -547.541 Base-Backbone interact. energy: 0.991 local terms energy: -591.585830 where: bonds (distance) C4'-P energy: -85.029 bonds (distance) P-C4' energy: -110.883 flat angles C4'-P-C4' energy: -135.820 flat angles P-C4'-P energy: -90.335 tors. eta vs tors. theta energy: -169.519 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1802.740085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.740085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.103869 (E_RNA) where: Base-Base interactions energy: -1241.152 where: short stacking energy: -517.820 Base-Backbone interact. energy: -1.889 local terms energy: -564.062921 where: bonds (distance) C4'-P energy: -103.976 bonds (distance) P-C4' energy: -105.648 flat angles C4'-P-C4' energy: -127.648 flat angles P-C4'-P energy: -67.292 tors. eta vs tors. theta energy: -159.499 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1679.544484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.544484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.281225 (E_RNA) where: Base-Base interactions energy: -1146.298 where: short stacking energy: -490.429 Base-Backbone interact. energy: 0.596 local terms energy: -536.579058 where: bonds (distance) C4'-P energy: -100.735 bonds (distance) P-C4' energy: -98.123 flat angles C4'-P-C4' energy: -126.456 flat angles P-C4'-P energy: -62.844 tors. eta vs tors. theta energy: -148.422 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1564.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.301498 (E_RNA) where: Base-Base interactions energy: -1057.922 where: short stacking energy: -431.816 Base-Backbone interact. energy: 0.060 local terms energy: -513.439562 where: bonds (distance) C4'-P energy: -89.657 bonds (distance) P-C4' energy: -108.118 flat angles C4'-P-C4' energy: -116.555 flat angles P-C4'-P energy: -74.575 tors. eta vs tors. theta energy: -124.535 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1519.281945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.281945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.325204 (E_RNA) where: Base-Base interactions energy: -1018.367 where: short stacking energy: -412.631 Base-Backbone interact. energy: -2.267 local terms energy: -503.691216 where: bonds (distance) C4'-P energy: -89.973 bonds (distance) P-C4' energy: -99.837 flat angles C4'-P-C4' energy: -117.468 flat angles P-C4'-P energy: -79.129 tors. eta vs tors. theta energy: -117.284 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2263.722838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.722838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.595538 (E_RNA) where: Base-Base interactions energy: -1598.421 where: short stacking energy: -659.746 Base-Backbone interact. energy: -1.186 local terms energy: -665.988403 where: bonds (distance) C4'-P energy: -122.453 bonds (distance) P-C4' energy: -114.905 flat angles C4'-P-C4' energy: -133.423 flat angles P-C4'-P energy: -84.065 tors. eta vs tors. theta energy: -211.143 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2242.955887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.955887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.861375 (E_RNA) where: Base-Base interactions energy: -1548.665 where: short stacking energy: -663.025 Base-Backbone interact. energy: -2.146 local terms energy: -696.050558 where: bonds (distance) C4'-P energy: -123.457 bonds (distance) P-C4' energy: -121.001 flat angles C4'-P-C4' energy: -138.960 flat angles P-C4'-P energy: -100.611 tors. eta vs tors. theta energy: -212.021 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2146.910619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.910619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.365016 (E_RNA) where: Base-Base interactions energy: -1501.248 where: short stacking energy: -614.519 Base-Backbone interact. energy: -2.865 local terms energy: -644.252135 where: bonds (distance) C4'-P energy: -99.437 bonds (distance) P-C4' energy: -110.236 flat angles C4'-P-C4' energy: -145.568 flat angles P-C4'-P energy: -96.555 tors. eta vs tors. theta energy: -192.456 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2087.138650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.138650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.830037 (E_RNA) where: Base-Base interactions energy: -1421.932 where: short stacking energy: -602.702 Base-Backbone interact. energy: -3.081 local terms energy: -665.817284 where: bonds (distance) C4'-P energy: -109.321 bonds (distance) P-C4' energy: -120.386 flat angles C4'-P-C4' energy: -137.653 flat angles P-C4'-P energy: -101.133 tors. eta vs tors. theta energy: -197.325 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1975.955445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.955445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.816037 (E_RNA) where: Base-Base interactions energy: -1362.371 where: short stacking energy: -570.907 Base-Backbone interact. energy: -1.514 local terms energy: -614.931050 where: bonds (distance) C4'-P energy: -114.337 bonds (distance) P-C4' energy: -100.273 flat angles C4'-P-C4' energy: -135.993 flat angles P-C4'-P energy: -88.182 tors. eta vs tors. theta energy: -176.146 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1898.310640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.310640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.506644 (E_RNA) where: Base-Base interactions energy: -1321.034 where: short stacking energy: -541.750 Base-Backbone interact. energy: -2.265 local terms energy: -578.207567 where: bonds (distance) C4'-P energy: -108.444 bonds (distance) P-C4' energy: -95.904 flat angles C4'-P-C4' energy: -130.372 flat angles P-C4'-P energy: -73.755 tors. eta vs tors. theta energy: -169.733 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1789.507470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.507470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.528213 (E_RNA) where: Base-Base interactions energy: -1241.878 where: short stacking energy: -502.480 Base-Backbone interact. energy: -2.331 local terms energy: -549.319980 where: bonds (distance) C4'-P energy: -99.010 bonds (distance) P-C4' energy: -86.127 flat angles C4'-P-C4' energy: -128.607 flat angles P-C4'-P energy: -71.354 tors. eta vs tors. theta energy: -164.222 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1684.489909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.489909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.960842 (E_RNA) where: Base-Base interactions energy: -1141.446 where: short stacking energy: -465.732 Base-Backbone interact. energy: -0.802 local terms energy: -544.712154 where: bonds (distance) C4'-P energy: -100.225 bonds (distance) P-C4' energy: -116.162 flat angles C4'-P-C4' energy: -119.128 flat angles P-C4'-P energy: -70.189 tors. eta vs tors. theta energy: -139.008 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1551.188882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.188882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.834798 (E_RNA) where: Base-Base interactions energy: -1049.435 where: short stacking energy: -431.276 Base-Backbone interact. energy: -0.815 local terms energy: -504.585117 where: bonds (distance) C4'-P energy: -99.916 bonds (distance) P-C4' energy: -99.547 flat angles C4'-P-C4' energy: -115.551 flat angles P-C4'-P energy: -65.495 tors. eta vs tors. theta energy: -124.077 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1438.196709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.196709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.086681 (E_RNA) where: Base-Base interactions energy: -981.713 where: short stacking energy: -401.279 Base-Backbone interact. energy: 1.356 local terms energy: -464.728998 where: bonds (distance) C4'-P energy: -88.143 bonds (distance) P-C4' energy: -102.023 flat angles C4'-P-C4' energy: -121.889 flat angles P-C4'-P energy: -55.649 tors. eta vs tors. theta energy: -97.024 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2279.754056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.754056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.546121 (E_RNA) where: Base-Base interactions energy: -1571.347 where: short stacking energy: -655.937 Base-Backbone interact. energy: 1.237 local terms energy: -711.435636 where: bonds (distance) C4'-P energy: -128.167 bonds (distance) P-C4' energy: -139.739 flat angles C4'-P-C4' energy: -143.996 flat angles P-C4'-P energy: -89.264 tors. eta vs tors. theta energy: -210.269 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2229.129101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.129101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.680302 (E_RNA) where: Base-Base interactions energy: -1550.286 where: short stacking energy: -641.793 Base-Backbone interact. energy: -3.224 local terms energy: -676.170407 where: bonds (distance) C4'-P energy: -110.492 bonds (distance) P-C4' energy: -121.542 flat angles C4'-P-C4' energy: -138.373 flat angles P-C4'-P energy: -107.143 tors. eta vs tors. theta energy: -198.620 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2126.732407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.732407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.118426 (E_RNA) where: Base-Base interactions energy: -1479.844 where: short stacking energy: -641.559 Base-Backbone interact. energy: 1.369 local terms energy: -650.643300 where: bonds (distance) C4'-P energy: -110.178 bonds (distance) P-C4' energy: -109.820 flat angles C4'-P-C4' energy: -137.261 flat angles P-C4'-P energy: -84.767 tors. eta vs tors. theta energy: -208.618 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2090.458294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.458294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.856034 (E_RNA) where: Base-Base interactions energy: -1463.660 where: short stacking energy: -606.560 Base-Backbone interact. energy: 2.517 local terms energy: -631.713554 where: bonds (distance) C4'-P energy: -99.731 bonds (distance) P-C4' energy: -109.587 flat angles C4'-P-C4' energy: -133.876 flat angles P-C4'-P energy: -86.411 tors. eta vs tors. theta energy: -202.108 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2005.742076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.742076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.610342 (E_RNA) where: Base-Base interactions energy: -1391.461 where: short stacking energy: -594.273 Base-Backbone interact. energy: -1.602 local terms energy: -615.547730 where: bonds (distance) C4'-P energy: -99.055 bonds (distance) P-C4' energy: -97.204 flat angles C4'-P-C4' energy: -131.257 flat angles P-C4'-P energy: -89.014 tors. eta vs tors. theta energy: -199.018 Dist. restrs. and SS energy: 2.868 (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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1896.144656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.144656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.020394 (E_RNA) where: Base-Base interactions energy: -1287.193 where: short stacking energy: -546.530 Base-Backbone interact. energy: -1.034 local terms energy: -610.794113 where: bonds (distance) C4'-P energy: -120.838 bonds (distance) P-C4' energy: -120.857 flat angles C4'-P-C4' energy: -118.034 flat angles P-C4'-P energy: -80.198 tors. eta vs tors. theta energy: -170.867 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1798.639493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.639493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.883852 (E_RNA) where: Base-Base interactions energy: -1243.225 where: short stacking energy: -498.711 Base-Backbone interact. energy: 4.056 local terms energy: -561.715679 where: bonds (distance) C4'-P energy: -103.077 bonds (distance) P-C4' energy: -96.569 flat angles C4'-P-C4' energy: -121.246 flat angles P-C4'-P energy: -76.509 tors. eta vs tors. theta energy: -164.315 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1688.348796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.348796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.694801 (E_RNA) where: Base-Base interactions energy: -1134.292 where: short stacking energy: -470.945 Base-Backbone interact. energy: -3.394 local terms energy: -554.009021 where: bonds (distance) C4'-P energy: -106.229 bonds (distance) P-C4' energy: -110.288 flat angles C4'-P-C4' energy: -120.732 flat angles P-C4'-P energy: -80.730 tors. eta vs tors. theta energy: -136.030 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1547.973734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.973734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.686866 (E_RNA) where: Base-Base interactions energy: -1036.391 where: short stacking energy: -449.638 Base-Backbone interact. energy: -0.780 local terms energy: -518.515547 where: bonds (distance) C4'-P energy: -95.930 bonds (distance) P-C4' energy: -96.961 flat angles C4'-P-C4' energy: -114.045 flat angles P-C4'-P energy: -70.459 tors. eta vs tors. theta energy: -141.120 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1532.420552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.420552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.788880 (E_RNA) where: Base-Base interactions energy: -1066.890 where: short stacking energy: -443.262 Base-Backbone interact. energy: -2.483 local terms energy: -469.415918 where: bonds (distance) C4'-P energy: -91.026 bonds (distance) P-C4' energy: -101.324 flat angles C4'-P-C4' energy: -86.039 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -128.945 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2272.917329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.917329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.212364 (E_RNA) where: Base-Base interactions energy: -1576.647 where: short stacking energy: -659.977 Base-Backbone interact. energy: 0.376 local terms energy: -701.941712 where: bonds (distance) C4'-P energy: -111.168 bonds (distance) P-C4' energy: -123.317 flat angles C4'-P-C4' energy: -154.781 flat angles P-C4'-P energy: -99.134 tors. eta vs tors. theta energy: -213.542 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2226.049524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.049524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.417152 (E_RNA) where: Base-Base interactions energy: -1534.041 where: short stacking energy: -645.734 Base-Backbone interact. energy: -2.619 local terms energy: -691.756515 where: bonds (distance) C4'-P energy: -125.279 bonds (distance) P-C4' energy: -109.459 flat angles C4'-P-C4' energy: -145.398 flat angles P-C4'-P energy: -99.467 tors. eta vs tors. theta energy: -212.153 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2102.366966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.366966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.577955 (E_RNA) where: Base-Base interactions energy: -1441.938 where: short stacking energy: -586.949 Base-Backbone interact. energy: 1.147 local terms energy: -664.787178 where: bonds (distance) C4'-P energy: -124.407 bonds (distance) P-C4' energy: -124.993 flat angles C4'-P-C4' energy: -137.251 flat angles P-C4'-P energy: -77.681 tors. eta vs tors. theta energy: -200.455 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2047.210705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.210705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.279284 (E_RNA) where: Base-Base interactions energy: -1418.954 where: short stacking energy: -608.333 Base-Backbone interact. energy: -1.307 local terms energy: -629.018425 where: bonds (distance) C4'-P energy: -98.300 bonds (distance) P-C4' energy: -112.979 flat angles C4'-P-C4' energy: -132.367 flat angles P-C4'-P energy: -95.828 tors. eta vs tors. theta energy: -189.544 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2040.291971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.291971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.268262 (E_RNA) where: Base-Base interactions energy: -1413.940 where: short stacking energy: -564.997 Base-Backbone interact. energy: -0.835 local terms energy: -627.493312 where: bonds (distance) C4'-P energy: -119.553 bonds (distance) P-C4' energy: -109.355 flat angles C4'-P-C4' energy: -128.489 flat angles P-C4'-P energy: -76.479 tors. eta vs tors. theta energy: -193.618 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1867.762213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.762213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.157037 (E_RNA) where: Base-Base interactions energy: -1267.338 where: short stacking energy: -520.039 Base-Backbone interact. energy: -2.407 local terms energy: -600.412611 where: bonds (distance) C4'-P energy: -112.720 bonds (distance) P-C4' energy: -112.024 flat angles C4'-P-C4' energy: -127.649 flat angles P-C4'-P energy: -70.683 tors. eta vs tors. theta energy: -177.337 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1757.412167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.412167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.740199 (E_RNA) where: Base-Base interactions energy: -1216.080 where: short stacking energy: -524.893 Base-Backbone interact. energy: -1.117 local terms energy: -543.543508 where: bonds (distance) C4'-P energy: -82.727 bonds (distance) P-C4' energy: -109.520 flat angles C4'-P-C4' energy: -128.231 flat angles P-C4'-P energy: -78.313 tors. eta vs tors. theta energy: -144.752 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1662.537619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.537619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.502697 (E_RNA) where: Base-Base interactions energy: -1140.824 where: short stacking energy: -483.249 Base-Backbone interact. energy: -1.109 local terms energy: -526.569493 where: bonds (distance) C4'-P energy: -102.365 bonds (distance) P-C4' energy: -73.594 flat angles C4'-P-C4' energy: -122.479 flat angles P-C4'-P energy: -82.822 tors. eta vs tors. theta energy: -145.309 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1495.762185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.762185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.602872 (E_RNA) where: Base-Base interactions energy: -1035.983 where: short stacking energy: -409.585 Base-Backbone interact. energy: 7.015 local terms energy: -473.634327 where: bonds (distance) C4'-P energy: -106.463 bonds (distance) P-C4' energy: -100.655 flat angles C4'-P-C4' energy: -112.722 flat angles P-C4'-P energy: -50.318 tors. eta vs tors. theta energy: -103.476 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1567.812904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.812904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.320389 (E_RNA) where: Base-Base interactions energy: -1065.306 where: short stacking energy: -435.011 Base-Backbone interact. energy: 0.753 local terms energy: -507.767858 where: bonds (distance) C4'-P energy: -101.894 bonds (distance) P-C4' energy: -91.248 flat angles C4'-P-C4' energy: -109.611 flat angles P-C4'-P energy: -73.982 tors. eta vs tors. theta energy: -131.033 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2283.513225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.513225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.837908 (E_RNA) where: Base-Base interactions energy: -1603.035 where: short stacking energy: -666.322 Base-Backbone interact. energy: -1.620 local terms energy: -682.182936 where: bonds (distance) C4'-P energy: -118.018 bonds (distance) P-C4' energy: -109.695 flat angles C4'-P-C4' energy: -142.977 flat angles P-C4'-P energy: -97.362 tors. eta vs tors. theta energy: -214.132 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2255.106160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.106160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.051997 (E_RNA) where: Base-Base interactions energy: -1563.705 where: short stacking energy: -651.563 Base-Backbone interact. energy: -2.166 local terms energy: -692.181239 where: bonds (distance) C4'-P energy: -131.795 bonds (distance) P-C4' energy: -120.972 flat angles C4'-P-C4' energy: -139.377 flat angles P-C4'-P energy: -93.964 tors. eta vs tors. theta energy: -206.074 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2097.601837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.601837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.524528 (E_RNA) where: Base-Base interactions energy: -1430.879 where: short stacking energy: -598.060 Base-Backbone interact. energy: 0.872 local terms energy: -669.516892 where: bonds (distance) C4'-P energy: -119.443 bonds (distance) P-C4' energy: -124.473 flat angles C4'-P-C4' energy: -133.109 flat angles P-C4'-P energy: -93.337 tors. eta vs tors. theta energy: -199.154 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2079.828878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.828878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.976236 (E_RNA) where: Base-Base interactions energy: -1444.691 where: short stacking energy: -607.641 Base-Backbone interact. energy: -1.113 local terms energy: -638.171774 where: bonds (distance) C4'-P energy: -114.413 bonds (distance) P-C4' energy: -94.249 flat angles C4'-P-C4' energy: -136.718 flat angles P-C4'-P energy: -103.227 tors. eta vs tors. theta energy: -189.566 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1956.719725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.719725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.813165 (E_RNA) where: Base-Base interactions energy: -1352.420 where: short stacking energy: -553.188 Base-Backbone interact. energy: -4.359 local terms energy: -604.034894 where: bonds (distance) C4'-P energy: -108.729 bonds (distance) P-C4' energy: -110.976 flat angles C4'-P-C4' energy: -126.590 flat angles P-C4'-P energy: -79.366 tors. eta vs tors. theta energy: -178.374 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1845.187237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.187237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.642009 (E_RNA) where: Base-Base interactions energy: -1259.957 where: short stacking energy: -518.734 Base-Backbone interact. energy: -0.683 local terms energy: -588.002580 where: bonds (distance) C4'-P energy: -99.921 bonds (distance) P-C4' energy: -106.653 flat angles C4'-P-C4' energy: -125.132 flat angles P-C4'-P energy: -89.527 tors. eta vs tors. theta energy: -166.770 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1824.321105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.321105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.412606 (E_RNA) where: Base-Base interactions energy: -1258.918 where: short stacking energy: -505.291 Base-Backbone interact. energy: -1.237 local terms energy: -567.257010 where: bonds (distance) C4'-P energy: -94.791 bonds (distance) P-C4' energy: -114.043 flat angles C4'-P-C4' energy: -115.627 flat angles P-C4'-P energy: -73.302 tors. eta vs tors. theta energy: -169.495 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1653.849536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.849536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.753113 (E_RNA) where: Base-Base interactions energy: -1147.150 where: short stacking energy: -478.974 Base-Backbone interact. energy: 0.351 local terms energy: -510.954408 where: bonds (distance) C4'-P energy: -97.772 bonds (distance) P-C4' energy: -111.682 flat angles C4'-P-C4' energy: -95.381 flat angles P-C4'-P energy: -58.100 tors. eta vs tors. theta energy: -148.020 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1535.907346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.907346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.535493 (E_RNA) where: Base-Base interactions energy: -1072.549 where: short stacking energy: -427.156 Base-Backbone interact. energy: 0.360 local terms energy: -467.347110 where: bonds (distance) C4'-P energy: -96.410 bonds (distance) P-C4' energy: -95.135 flat angles C4'-P-C4' energy: -98.502 flat angles P-C4'-P energy: -52.000 tors. eta vs tors. theta energy: -125.300 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1471.055404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.055404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.001933 (E_RNA) where: Base-Base interactions energy: -976.077 where: short stacking energy: -396.523 Base-Backbone interact. energy: -0.685 local terms energy: -500.240717 where: bonds (distance) C4'-P energy: -93.719 bonds (distance) P-C4' energy: -99.259 flat angles C4'-P-C4' energy: -110.573 flat angles P-C4'-P energy: -75.413 tors. eta vs tors. theta energy: -121.277 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2294.931902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.931902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.900239 (E_RNA) where: Base-Base interactions energy: -1568.437 where: short stacking energy: -657.199 Base-Backbone interact. energy: -2.668 local terms energy: -725.795000 where: bonds (distance) C4'-P energy: -131.878 bonds (distance) P-C4' energy: -120.605 flat angles C4'-P-C4' energy: -152.003 flat angles P-C4'-P energy: -104.845 tors. eta vs tors. theta energy: -216.464 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2246.692016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.692016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.496456 (E_RNA) where: Base-Base interactions energy: -1544.494 where: short stacking energy: -653.532 Base-Backbone interact. energy: -0.556 local terms energy: -703.446801 where: bonds (distance) C4'-P energy: -115.652 bonds (distance) P-C4' energy: -134.681 flat angles C4'-P-C4' energy: -147.620 flat angles P-C4'-P energy: -93.082 tors. eta vs tors. theta energy: -212.412 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2134.840644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.840644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.804172 (E_RNA) where: Base-Base interactions energy: -1451.997 where: short stacking energy: -622.120 Base-Backbone interact. energy: -1.487 local terms energy: -684.320199 where: bonds (distance) C4'-P energy: -121.853 bonds (distance) P-C4' energy: -121.948 flat angles C4'-P-C4' energy: -145.574 flat angles P-C4'-P energy: -91.465 tors. eta vs tors. theta energy: -203.480 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2074.626196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.626196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.693967 (E_RNA) where: Base-Base interactions energy: -1436.754 where: short stacking energy: -576.762 Base-Backbone interact. energy: -0.265 local terms energy: -639.674241 where: bonds (distance) C4'-P energy: -111.279 bonds (distance) P-C4' energy: -119.730 flat angles C4'-P-C4' energy: -123.835 flat angles P-C4'-P energy: -97.518 tors. eta vs tors. theta energy: -187.312 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1986.338756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.338756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.389983 (E_RNA) where: Base-Base interactions energy: -1376.333 where: short stacking energy: -570.658 Base-Backbone interact. energy: 0.090 local terms energy: -612.146422 where: bonds (distance) C4'-P energy: -99.910 bonds (distance) P-C4' energy: -114.107 flat angles C4'-P-C4' energy: -134.882 flat angles P-C4'-P energy: -84.587 tors. eta vs tors. theta energy: -178.661 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1852.891096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.891096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.826689 (E_RNA) where: Base-Base interactions energy: -1300.276 where: short stacking energy: -538.066 Base-Backbone interact. energy: -0.001 local terms energy: -555.549983 where: bonds (distance) C4'-P energy: -98.408 bonds (distance) P-C4' energy: -95.992 flat angles C4'-P-C4' energy: -122.841 flat angles P-C4'-P energy: -76.760 tors. eta vs tors. theta energy: -161.549 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1770.151365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.151365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.974092 (E_RNA) where: Base-Base interactions energy: -1241.252 where: short stacking energy: -519.031 Base-Backbone interact. energy: -3.697 local terms energy: -528.025455 where: bonds (distance) C4'-P energy: -115.653 bonds (distance) P-C4' energy: -75.520 flat angles C4'-P-C4' energy: -115.437 flat angles P-C4'-P energy: -53.862 tors. eta vs tors. theta energy: -167.553 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1652.159470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.159470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.988691 (E_RNA) where: Base-Base interactions energy: -1134.516 where: short stacking energy: -451.203 Base-Backbone interact. energy: -1.086 local terms energy: -519.386967 where: bonds (distance) C4'-P energy: -101.592 bonds (distance) P-C4' energy: -108.714 flat angles C4'-P-C4' energy: -92.494 flat angles P-C4'-P energy: -79.941 tors. eta vs tors. theta energy: -136.645 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1518.584134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.584134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.244761 (E_RNA) where: Base-Base interactions energy: -1031.657 where: short stacking energy: -419.987 Base-Backbone interact. energy: -2.656 local terms energy: -489.931577 where: bonds (distance) C4'-P energy: -99.565 bonds (distance) P-C4' energy: -90.370 flat angles C4'-P-C4' energy: -114.785 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -131.495 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1500.849407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.849407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.771776 (E_RNA) where: Base-Base interactions energy: -1030.969 where: short stacking energy: -414.931 Base-Backbone interact. energy: 2.357 local terms energy: -477.159540 where: bonds (distance) C4'-P energy: -91.824 bonds (distance) P-C4' energy: -87.371 flat angles C4'-P-C4' energy: -101.928 flat angles P-C4'-P energy: -71.835 tors. eta vs tors. theta energy: -124.201 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2281.695484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.695484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.994776 (E_RNA) where: Base-Base interactions energy: -1550.247 where: short stacking energy: -651.660 Base-Backbone interact. energy: -0.716 local terms energy: -734.031622 where: bonds (distance) C4'-P energy: -131.951 bonds (distance) P-C4' energy: -130.063 flat angles C4'-P-C4' energy: -150.001 flat angles P-C4'-P energy: -105.873 tors. eta vs tors. theta energy: -216.144 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2275.741357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.741357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.175123 (E_RNA) where: Base-Base interactions energy: -1574.495 where: short stacking energy: -645.082 Base-Backbone interact. energy: 0.809 local terms energy: -703.489126 where: bonds (distance) C4'-P energy: -124.385 bonds (distance) P-C4' energy: -137.102 flat angles C4'-P-C4' energy: -142.259 flat angles P-C4'-P energy: -86.594 tors. eta vs tors. theta energy: -213.150 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2138.504540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.504540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.522310 (E_RNA) where: Base-Base interactions energy: -1462.399 where: short stacking energy: -620.824 Base-Backbone interact. energy: -2.332 local terms energy: -676.791788 where: bonds (distance) C4'-P energy: -133.425 bonds (distance) P-C4' energy: -100.055 flat angles C4'-P-C4' energy: -139.805 flat angles P-C4'-P energy: -94.918 tors. eta vs tors. theta energy: -208.588 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2093.892265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.892265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.916319 (E_RNA) where: Base-Base interactions energy: -1450.596 where: short stacking energy: -599.367 Base-Backbone interact. energy: -2.535 local terms energy: -642.785037 where: bonds (distance) C4'-P energy: -110.913 bonds (distance) P-C4' energy: -116.136 flat angles C4'-P-C4' energy: -135.162 flat angles P-C4'-P energy: -85.363 tors. eta vs tors. theta energy: -195.210 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1970.368782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.368782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.227318 (E_RNA) where: Base-Base interactions energy: -1347.864 where: short stacking energy: -570.628 Base-Backbone interact. energy: -0.650 local terms energy: -624.712788 where: bonds (distance) C4'-P energy: -113.503 bonds (distance) P-C4' energy: -104.119 flat angles C4'-P-C4' energy: -133.559 flat angles P-C4'-P energy: -90.213 tors. eta vs tors. theta energy: -183.318 Dist. restrs. and SS energy: 2.859 (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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1840.045976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.045976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.407415 (E_RNA) where: Base-Base interactions energy: -1269.422 where: short stacking energy: -506.449 Base-Backbone interact. energy: -2.428 local terms energy: -571.556986 where: bonds (distance) C4'-P energy: -93.672 bonds (distance) P-C4' energy: -117.079 flat angles C4'-P-C4' energy: -113.523 flat angles P-C4'-P energy: -87.329 tors. eta vs tors. theta energy: -159.955 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1802.988742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.988742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.107930 (E_RNA) where: Base-Base interactions energy: -1241.459 where: short stacking energy: -521.013 Base-Backbone interact. energy: -0.073 local terms energy: -564.576749 where: bonds (distance) C4'-P energy: -91.164 bonds (distance) P-C4' energy: -119.883 flat angles C4'-P-C4' energy: -121.835 flat angles P-C4'-P energy: -67.348 tors. eta vs tors. theta energy: -164.348 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1635.492417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.492417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.534289 (E_RNA) where: Base-Base interactions energy: -1109.926 where: short stacking energy: -475.949 Base-Backbone interact. energy: -1.399 local terms energy: -530.209198 where: bonds (distance) C4'-P energy: -100.893 bonds (distance) P-C4' energy: -94.476 flat angles C4'-P-C4' energy: -107.959 flat angles P-C4'-P energy: -76.367 tors. eta vs tors. theta energy: -150.513 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1622.523164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.523164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.537461 (E_RNA) where: Base-Base interactions energy: -1118.303 where: short stacking energy: -453.282 Base-Backbone interact. energy: -0.855 local terms energy: -505.379145 where: bonds (distance) C4'-P energy: -88.445 bonds (distance) P-C4' energy: -110.555 flat angles C4'-P-C4' energy: -101.863 flat angles P-C4'-P energy: -64.395 tors. eta vs tors. theta energy: -140.122 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1446.082617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.082617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.103130 (E_RNA) where: Base-Base interactions energy: -994.153 where: short stacking energy: -409.735 Base-Backbone interact. energy: -0.941 local terms energy: -467.008545 where: bonds (distance) C4'-P energy: -82.487 bonds (distance) P-C4' energy: -105.220 flat angles C4'-P-C4' energy: -109.026 flat angles P-C4'-P energy: -69.454 tors. eta vs tors. theta energy: -100.822 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2292.570795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.570795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.806796 (E_RNA) where: Base-Base interactions energy: -1606.888 where: short stacking energy: -672.508 Base-Backbone interact. energy: -2.496 local terms energy: -684.423314 where: bonds (distance) C4'-P energy: -116.946 bonds (distance) P-C4' energy: -121.410 flat angles C4'-P-C4' energy: -138.494 flat angles P-C4'-P energy: -97.282 tors. eta vs tors. theta energy: -210.291 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2194.392744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.392744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.296299 (E_RNA) where: Base-Base interactions energy: -1487.968 where: short stacking energy: -627.157 Base-Backbone interact. energy: -0.493 local terms energy: -707.835157 where: bonds (distance) C4'-P energy: -132.054 bonds (distance) P-C4' energy: -136.534 flat angles C4'-P-C4' energy: -140.528 flat angles P-C4'-P energy: -95.819 tors. eta vs tors. theta energy: -202.901 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2196.994576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.994576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.279727 (E_RNA) where: Base-Base interactions energy: -1515.689 where: short stacking energy: -645.837 Base-Backbone interact. energy: -0.018 local terms energy: -683.572175 where: bonds (distance) C4'-P energy: -115.964 bonds (distance) P-C4' energy: -129.696 flat angles C4'-P-C4' energy: -137.887 flat angles P-C4'-P energy: -91.402 tors. eta vs tors. theta energy: -208.624 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2049.564043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.564043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.937862 (E_RNA) where: Base-Base interactions energy: -1420.227 where: short stacking energy: -580.754 Base-Backbone interact. energy: -1.386 local terms energy: -632.325500 where: bonds (distance) C4'-P energy: -105.888 bonds (distance) P-C4' energy: -106.007 flat angles C4'-P-C4' energy: -134.019 flat angles P-C4'-P energy: -95.686 tors. eta vs tors. theta energy: -190.726 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2004.956746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.956746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.834905 (E_RNA) where: Base-Base interactions energy: -1379.911 where: short stacking energy: -581.305 Base-Backbone interact. energy: -3.310 local terms energy: -624.613923 where: bonds (distance) C4'-P energy: -112.259 bonds (distance) P-C4' energy: -116.413 flat angles C4'-P-C4' energy: -132.900 flat angles P-C4'-P energy: -74.937 tors. eta vs tors. theta energy: -188.105 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1830.675046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.675046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.957437 (E_RNA) where: Base-Base interactions energy: -1255.375 where: short stacking energy: -526.404 Base-Backbone interact. energy: 1.601 local terms energy: -582.183298 where: bonds (distance) C4'-P energy: -99.376 bonds (distance) P-C4' energy: -116.611 flat angles C4'-P-C4' energy: -127.918 flat angles P-C4'-P energy: -74.561 tors. eta vs tors. theta energy: -163.716 Dist. restrs. and SS energy: 5.282 (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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1779.268892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.268892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.322348 (E_RNA) where: Base-Base interactions energy: -1212.395 where: short stacking energy: -510.508 Base-Backbone interact. energy: 1.475 local terms energy: -571.402821 where: bonds (distance) C4'-P energy: -101.666 bonds (distance) P-C4' energy: -105.933 flat angles C4'-P-C4' energy: -107.668 flat angles P-C4'-P energy: -91.298 tors. eta vs tors. theta energy: -164.838 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1644.136160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.136160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.565829 (E_RNA) where: Base-Base interactions energy: -1132.043 where: short stacking energy: -477.355 Base-Backbone interact. energy: 0.520 local terms energy: -516.043528 where: bonds (distance) C4'-P energy: -75.158 bonds (distance) P-C4' energy: -106.662 flat angles C4'-P-C4' energy: -122.750 flat angles P-C4'-P energy: -72.281 tors. eta vs tors. theta energy: -139.193 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1612.921795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.921795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.657250 (E_RNA) where: Base-Base interactions energy: -1094.026 where: short stacking energy: -466.045 Base-Backbone interact. energy: 1.595 local terms energy: -525.226873 where: bonds (distance) C4'-P energy: -110.433 bonds (distance) P-C4' energy: -95.322 flat angles C4'-P-C4' energy: -110.843 flat angles P-C4'-P energy: -75.284 tors. eta vs tors. theta energy: -133.345 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1529.122975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.122975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.130470 (E_RNA) where: Base-Base interactions energy: -1046.442 where: short stacking energy: -429.141 Base-Backbone interact. energy: 1.898 local terms energy: -490.585946 where: bonds (distance) C4'-P energy: -91.760 bonds (distance) P-C4' energy: -97.362 flat angles C4'-P-C4' energy: -102.934 flat angles P-C4'-P energy: -62.062 tors. eta vs tors. theta energy: -136.467 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2273.776929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.776929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.579339 (E_RNA) where: Base-Base interactions energy: -1574.874 where: short stacking energy: -660.025 Base-Backbone interact. energy: -1.412 local terms energy: -698.293055 where: bonds (distance) C4'-P energy: -119.668 bonds (distance) P-C4' energy: -123.301 flat angles C4'-P-C4' energy: -149.673 flat angles P-C4'-P energy: -95.863 tors. eta vs tors. theta energy: -209.788 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2202.140535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.140535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.546024 (E_RNA) where: Base-Base interactions energy: -1496.501 where: short stacking energy: -651.576 Base-Backbone interact. energy: 2.400 local terms energy: -710.444834 where: bonds (distance) C4'-P energy: -121.277 bonds (distance) P-C4' energy: -118.146 flat angles C4'-P-C4' energy: -147.345 flat angles P-C4'-P energy: -109.433 tors. eta vs tors. theta energy: -214.244 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2213.598230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.598230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.289642 (E_RNA) where: Base-Base interactions energy: -1549.787 where: short stacking energy: -653.225 Base-Backbone interact. energy: -4.041 local terms energy: -662.461950 where: bonds (distance) C4'-P energy: -106.912 bonds (distance) P-C4' energy: -108.337 flat angles C4'-P-C4' energy: -144.316 flat angles P-C4'-P energy: -90.632 tors. eta vs tors. theta energy: -212.265 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2082.618291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.618291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.409547 (E_RNA) where: Base-Base interactions energy: -1420.316 where: short stacking energy: -592.505 Base-Backbone interact. energy: -1.865 local terms energy: -662.228045 where: bonds (distance) C4'-P energy: -119.118 bonds (distance) P-C4' energy: -117.637 flat angles C4'-P-C4' energy: -134.104 flat angles P-C4'-P energy: -86.561 tors. eta vs tors. theta energy: -204.808 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1972.140042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.140042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.727609 (E_RNA) where: Base-Base interactions energy: -1353.862 where: short stacking energy: -552.675 Base-Backbone interact. energy: -2.726 local terms energy: -619.139825 where: bonds (distance) C4'-P energy: -97.684 bonds (distance) P-C4' energy: -118.302 flat angles C4'-P-C4' energy: -142.182 flat angles P-C4'-P energy: -82.761 tors. eta vs tors. theta energy: -178.210 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1934.708400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.708400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.333188 (E_RNA) where: Base-Base interactions energy: -1327.408 where: short stacking energy: -540.279 Base-Backbone interact. energy: -2.661 local terms energy: -606.263743 where: bonds (distance) C4'-P energy: -114.254 bonds (distance) P-C4' energy: -123.508 flat angles C4'-P-C4' energy: -119.684 flat angles P-C4'-P energy: -66.457 tors. eta vs tors. theta energy: -182.360 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1751.887485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.887485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.162849 (E_RNA) where: Base-Base interactions energy: -1194.618 where: short stacking energy: -502.475 Base-Backbone interact. energy: 1.112 local terms energy: -561.656121 where: bonds (distance) C4'-P energy: -105.660 bonds (distance) P-C4' energy: -116.152 flat angles C4'-P-C4' energy: -115.887 flat angles P-C4'-P energy: -74.449 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1716.940500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.940500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.180702 (E_RNA) where: Base-Base interactions energy: -1176.687 where: short stacking energy: -480.436 Base-Backbone interact. energy: -1.505 local terms energy: -542.988382 where: bonds (distance) C4'-P energy: -85.519 bonds (distance) P-C4' energy: -104.525 flat angles C4'-P-C4' energy: -118.458 flat angles P-C4'-P energy: -62.812 tors. eta vs tors. theta energy: -171.674 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1598.660342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.660342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.981012 (E_RNA) where: Base-Base interactions energy: -1086.361 where: short stacking energy: -441.622 Base-Backbone interact. energy: -2.695 local terms energy: -514.925067 where: bonds (distance) C4'-P energy: -90.454 bonds (distance) P-C4' energy: -90.387 flat angles C4'-P-C4' energy: -122.509 flat angles P-C4'-P energy: -80.023 tors. eta vs tors. theta energy: -131.553 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1455.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.121299 (E_RNA) where: Base-Base interactions energy: -1028.107 where: short stacking energy: -421.981 Base-Backbone interact. energy: -1.843 local terms energy: -434.171891 where: bonds (distance) C4'-P energy: -88.462 bonds (distance) P-C4' energy: -84.900 flat angles C4'-P-C4' energy: -83.688 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -122.292 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2288.070957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.070957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.723169 (E_RNA) where: Base-Base interactions energy: -1575.950 where: short stacking energy: -644.365 Base-Backbone interact. energy: -0.580 local terms energy: -713.193741 where: bonds (distance) C4'-P energy: -122.624 bonds (distance) P-C4' energy: -130.357 flat angles C4'-P-C4' energy: -147.453 flat angles P-C4'-P energy: -95.403 tors. eta vs tors. theta energy: -217.357 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2198.600970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.600970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.037459 (E_RNA) where: Base-Base interactions energy: -1509.293 where: short stacking energy: -633.917 Base-Backbone interact. energy: -1.837 local terms energy: -689.907416 where: bonds (distance) C4'-P energy: -122.057 bonds (distance) P-C4' energy: -124.193 flat angles C4'-P-C4' energy: -134.778 flat angles P-C4'-P energy: -108.415 tors. eta vs tors. theta energy: -200.464 Dist. restrs. and SS energy: 2.436 (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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2190.766525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.766525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.455244 (E_RNA) where: Base-Base interactions energy: -1526.165 where: short stacking energy: -626.003 Base-Backbone interact. energy: -1.866 local terms energy: -665.424217 where: bonds (distance) C4'-P energy: -114.774 bonds (distance) P-C4' energy: -119.737 flat angles C4'-P-C4' energy: -140.162 flat angles P-C4'-P energy: -84.355 tors. eta vs tors. theta energy: -206.396 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2062.245766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.245766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.099566 (E_RNA) where: Base-Base interactions energy: -1401.020 where: short stacking energy: -574.452 Base-Backbone interact. energy: -0.195 local terms energy: -664.884718 where: bonds (distance) C4'-P energy: -110.195 bonds (distance) P-C4' energy: -127.345 flat angles C4'-P-C4' energy: -139.376 flat angles P-C4'-P energy: -93.464 tors. eta vs tors. theta energy: -194.505 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: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1933.433401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.433401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.460074 (E_RNA) where: Base-Base interactions energy: -1353.311 where: short stacking energy: -553.486 Base-Backbone interact. energy: -3.255 local terms energy: -581.893945 where: bonds (distance) C4'-P energy: -105.052 bonds (distance) P-C4' energy: -103.920 flat angles C4'-P-C4' energy: -131.526 flat angles P-C4'-P energy: -77.771 tors. eta vs tors. theta energy: -163.625 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1910.842043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.132372 (E_RNA) where: Base-Base interactions energy: -1306.172 where: short stacking energy: -543.416 Base-Backbone interact. energy: 2.494 local terms energy: -609.454970 where: bonds (distance) C4'-P energy: -115.991 bonds (distance) P-C4' energy: -109.885 flat angles C4'-P-C4' energy: -118.573 flat angles P-C4'-P energy: -84.866 tors. eta vs tors. theta energy: -180.139 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1781.882504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.882504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.577122 (E_RNA) where: Base-Base interactions energy: -1248.692 where: short stacking energy: -504.343 Base-Backbone interact. energy: -3.794 local terms energy: -535.091194 where: bonds (distance) C4'-P energy: -84.862 bonds (distance) P-C4' energy: -101.696 flat angles C4'-P-C4' energy: -114.852 flat angles P-C4'-P energy: -73.364 tors. eta vs tors. theta energy: -160.317 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1643.690606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.690606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.837213 (E_RNA) where: Base-Base interactions energy: -1138.563 where: short stacking energy: -463.928 Base-Backbone interact. energy: 2.036 local terms energy: -509.310390 where: bonds (distance) C4'-P energy: -98.433 bonds (distance) P-C4' energy: -106.075 flat angles C4'-P-C4' energy: -116.151 flat angles P-C4'-P energy: -67.408 tors. eta vs tors. theta energy: -121.243 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1603.320482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.320482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.183823 (E_RNA) where: Base-Base interactions energy: -1088.375 where: short stacking energy: -462.124 Base-Backbone interact. energy: -1.599 local terms energy: -519.210009 where: bonds (distance) C4'-P energy: -100.743 bonds (distance) P-C4' energy: -101.521 flat angles C4'-P-C4' energy: -114.143 flat angles P-C4'-P energy: -69.919 tors. eta vs tors. theta energy: -132.884 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1466.541414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.541414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.831159 (E_RNA) where: Base-Base interactions energy: -958.287 where: short stacking energy: -399.978 Base-Backbone interact. energy: -1.799 local terms energy: -516.745683 where: bonds (distance) C4'-P energy: -100.020 bonds (distance) P-C4' energy: -106.130 flat angles C4'-P-C4' energy: -113.211 flat angles P-C4'-P energy: -71.337 tors. eta vs tors. theta energy: -126.047 Dist. restrs. and SS energy: 10.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2277.935830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.935830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.934684 (E_RNA) where: Base-Base interactions energy: -1575.819 where: short stacking energy: -668.179 Base-Backbone interact. energy: -1.266 local terms energy: -703.849432 where: bonds (distance) C4'-P energy: -122.701 bonds (distance) P-C4' energy: -117.439 flat angles C4'-P-C4' energy: -149.722 flat angles P-C4'-P energy: -101.196 tors. eta vs tors. theta energy: -212.791 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2193.270425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.270425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.712382 (E_RNA) where: Base-Base interactions energy: -1506.182 where: short stacking energy: -610.117 Base-Backbone interact. energy: -2.380 local terms energy: -688.150984 where: bonds (distance) C4'-P energy: -119.494 bonds (distance) P-C4' energy: -109.222 flat angles C4'-P-C4' energy: -147.228 flat angles P-C4'-P energy: -96.856 tors. eta vs tors. theta energy: -215.351 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2194.049934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.049934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.369662 (E_RNA) where: Base-Base interactions energy: -1513.227 where: short stacking energy: -625.495 Base-Backbone interact. energy: -2.698 local terms energy: -682.443776 where: bonds (distance) C4'-P energy: -117.679 bonds (distance) P-C4' energy: -128.124 flat angles C4'-P-C4' energy: -133.820 flat angles P-C4'-P energy: -93.165 tors. eta vs tors. theta energy: -209.657 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2078.974153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.974153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.658001 (E_RNA) where: Base-Base interactions energy: -1430.808 where: short stacking energy: -602.311 Base-Backbone interact. energy: -2.437 local terms energy: -648.413271 where: bonds (distance) C4'-P energy: -112.072 bonds (distance) P-C4' energy: -108.437 flat angles C4'-P-C4' energy: -135.475 flat angles P-C4'-P energy: -93.031 tors. eta vs tors. theta energy: -199.399 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1983.478285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.478285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.369910 (E_RNA) where: Base-Base interactions energy: -1353.492 where: short stacking energy: -574.229 Base-Backbone interact. energy: -2.593 local terms energy: -630.285618 where: bonds (distance) C4'-P energy: -112.318 bonds (distance) P-C4' energy: -106.389 flat angles C4'-P-C4' energy: -126.708 flat angles P-C4'-P energy: -86.644 tors. eta vs tors. theta energy: -198.228 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1940.795694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.795694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.023676 (E_RNA) where: Base-Base interactions energy: -1356.563 where: short stacking energy: -576.717 Base-Backbone interact. energy: -1.822 local terms energy: -584.638790 where: bonds (distance) C4'-P energy: -111.243 bonds (distance) P-C4' energy: -98.880 flat angles C4'-P-C4' energy: -119.903 flat angles P-C4'-P energy: -62.389 tors. eta vs tors. theta energy: -192.224 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1811.806508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.806508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.228302 (E_RNA) where: Base-Base interactions energy: -1244.153 where: short stacking energy: -530.292 Base-Backbone interact. energy: -2.337 local terms energy: -568.737689 where: bonds (distance) C4'-P energy: -108.859 bonds (distance) P-C4' energy: -99.078 flat angles C4'-P-C4' energy: -125.970 flat angles P-C4'-P energy: -69.589 tors. eta vs tors. theta energy: -165.241 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1635.946840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.946840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.309184 (E_RNA) where: Base-Base interactions energy: -1087.159 where: short stacking energy: -461.993 Base-Backbone interact. energy: -0.617 local terms energy: -551.533551 where: bonds (distance) C4'-P energy: -105.082 bonds (distance) P-C4' energy: -127.212 flat angles C4'-P-C4' energy: -101.140 flat angles P-C4'-P energy: -71.304 tors. eta vs tors. theta energy: -146.796 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1529.490884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.490884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.301744 (E_RNA) where: Base-Base interactions energy: -1026.152 where: short stacking energy: -441.350 Base-Backbone interact. energy: 3.919 local terms energy: -510.068181 where: bonds (distance) C4'-P energy: -100.580 bonds (distance) P-C4' energy: -106.122 flat angles C4'-P-C4' energy: -106.872 flat angles P-C4'-P energy: -74.912 tors. eta vs tors. theta energy: -121.582 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1519.047647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.047647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.258226 (E_RNA) where: Base-Base interactions energy: -1054.681 where: short stacking energy: -432.817 Base-Backbone interact. energy: 2.243 local terms energy: -474.820126 where: bonds (distance) C4'-P energy: -84.536 bonds (distance) P-C4' energy: -90.372 flat angles C4'-P-C4' energy: -102.147 flat angles P-C4'-P energy: -79.375 tors. eta vs tors. theta energy: -118.389 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2286.670349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.670349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.818904 (E_RNA) where: Base-Base interactions energy: -1584.706 where: short stacking energy: -650.186 Base-Backbone interact. energy: -2.857 local terms energy: -703.256079 where: bonds (distance) C4'-P energy: -114.482 bonds (distance) P-C4' energy: -124.130 flat angles C4'-P-C4' energy: -143.885 flat angles P-C4'-P energy: -108.716 tors. eta vs tors. theta energy: -212.044 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2209.173622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.173622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.303689 (E_RNA) where: Base-Base interactions energy: -1520.281 where: short stacking energy: -654.629 Base-Backbone interact. energy: -2.526 local terms energy: -688.497440 where: bonds (distance) C4'-P energy: -123.914 bonds (distance) P-C4' energy: -125.028 flat angles C4'-P-C4' energy: -136.187 flat angles P-C4'-P energy: -88.436 tors. eta vs tors. theta energy: -214.933 Dist. restrs. and SS energy: 2.130 (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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2194.580176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.580176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.241050 (E_RNA) where: Base-Base interactions energy: -1536.325 where: short stacking energy: -637.237 Base-Backbone interact. energy: 1.859 local terms energy: -664.775231 where: bonds (distance) C4'-P energy: -121.782 bonds (distance) P-C4' energy: -124.431 flat angles C4'-P-C4' energy: -136.176 flat angles P-C4'-P energy: -86.594 tors. eta vs tors. theta energy: -195.792 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2029.752053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.752053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.480117 (E_RNA) where: Base-Base interactions energy: -1373.728 where: short stacking energy: -571.813 Base-Backbone interact. energy: -2.637 local terms energy: -657.114952 where: bonds (distance) C4'-P energy: -114.146 bonds (distance) P-C4' energy: -126.936 flat angles C4'-P-C4' energy: -135.149 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -192.189 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1918.296451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.296451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.341939 (E_RNA) where: Base-Base interactions energy: -1324.826 where: short stacking energy: -535.379 Base-Backbone interact. energy: -2.299 local terms energy: -594.217246 where: bonds (distance) C4'-P energy: -100.156 bonds (distance) P-C4' energy: -109.180 flat angles C4'-P-C4' energy: -125.597 flat angles P-C4'-P energy: -93.545 tors. eta vs tors. theta energy: -165.740 Dist. restrs. and SS energy: 3.045 (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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1929.543850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.543850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.034637 (E_RNA) where: Base-Base interactions energy: -1313.949 where: short stacking energy: -541.382 Base-Backbone interact. energy: -0.120 local terms energy: -617.965163 where: bonds (distance) C4'-P energy: -100.230 bonds (distance) P-C4' energy: -127.257 flat angles C4'-P-C4' energy: -119.514 flat angles P-C4'-P energy: -86.910 tors. eta vs tors. theta energy: -184.053 Dist. restrs. and SS energy: 2.491 (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: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1788.666990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.666990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.933821 (E_RNA) where: Base-Base interactions energy: -1245.109 where: short stacking energy: -522.009 Base-Backbone interact. energy: -1.729 local terms energy: -544.096187 where: bonds (distance) C4'-P energy: -92.295 bonds (distance) P-C4' energy: -93.518 flat angles C4'-P-C4' energy: -117.050 flat angles P-C4'-P energy: -79.227 tors. eta vs tors. theta energy: -162.006 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1579.272504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.272504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.107634 (E_RNA) where: Base-Base interactions energy: -1042.792 where: short stacking energy: -434.001 Base-Backbone interact. energy: -2.454 local terms energy: -537.861866 where: bonds (distance) C4'-P energy: -106.472 bonds (distance) P-C4' energy: -123.438 flat angles C4'-P-C4' energy: -108.749 flat angles P-C4'-P energy: -75.304 tors. eta vs tors. theta energy: -123.899 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1589.713920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.713920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.993020 (E_RNA) where: Base-Base interactions energy: -1092.594 where: short stacking energy: -443.741 Base-Backbone interact. energy: -1.612 local terms energy: -498.786110 where: bonds (distance) C4'-P energy: -86.299 bonds (distance) P-C4' energy: -102.533 flat angles C4'-P-C4' energy: -115.274 flat angles P-C4'-P energy: -71.445 tors. eta vs tors. theta energy: -123.235 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1461.759824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.759824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.631932 (E_RNA) where: Base-Base interactions energy: -1009.425 where: short stacking energy: -404.926 Base-Backbone interact. energy: 0.317 local terms energy: -462.524242 where: bonds (distance) C4'-P energy: -95.375 bonds (distance) P-C4' energy: -89.897 flat angles C4'-P-C4' energy: -109.799 flat angles P-C4'-P energy: -62.658 tors. eta vs tors. theta energy: -104.796 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2298.765561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.765561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.642717 (E_RNA) where: Base-Base interactions energy: -1602.152 where: short stacking energy: -665.432 Base-Backbone interact. energy: -3.625 local terms energy: -695.865843 where: bonds (distance) C4'-P energy: -108.650 bonds (distance) P-C4' energy: -129.201 flat angles C4'-P-C4' energy: -141.262 flat angles P-C4'-P energy: -97.891 tors. eta vs tors. theta energy: -218.861 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2221.917705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.917705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.506493 (E_RNA) where: Base-Base interactions energy: -1534.601 where: short stacking energy: -646.567 Base-Backbone interact. energy: -3.656 local terms energy: -686.249461 where: bonds (distance) C4'-P energy: -122.512 bonds (distance) P-C4' energy: -109.884 flat angles C4'-P-C4' energy: -138.782 flat angles P-C4'-P energy: -101.188 tors. eta vs tors. theta energy: -213.884 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2193.498406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.498406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.087316 (E_RNA) where: Base-Base interactions energy: -1515.665 where: short stacking energy: -638.234 Base-Backbone interact. energy: -2.036 local terms energy: -678.386201 where: bonds (distance) C4'-P energy: -117.690 bonds (distance) P-C4' energy: -124.494 flat angles C4'-P-C4' energy: -143.802 flat angles P-C4'-P energy: -94.753 tors. eta vs tors. theta energy: -197.648 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2075.413243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.413243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.309149 (E_RNA) where: Base-Base interactions energy: -1425.141 where: short stacking energy: -598.644 Base-Backbone interact. energy: -3.996 local terms energy: -653.171754 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -109.680 flat angles C4'-P-C4' energy: -136.162 flat angles P-C4'-P energy: -99.469 tors. eta vs tors. theta energy: -199.477 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2025.852036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.852036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.131506 (E_RNA) where: Base-Base interactions energy: -1386.030 where: short stacking energy: -585.362 Base-Backbone interact. energy: -0.874 local terms energy: -641.226830 where: bonds (distance) C4'-P energy: -104.747 bonds (distance) P-C4' energy: -120.187 flat angles C4'-P-C4' energy: -119.301 flat angles P-C4'-P energy: -97.248 tors. eta vs tors. theta energy: -199.743 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1874.033668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.033668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.905540 (E_RNA) where: Base-Base interactions energy: -1287.055 where: short stacking energy: -544.585 Base-Backbone interact. energy: -0.264 local terms energy: -589.586938 where: bonds (distance) C4'-P energy: -96.528 bonds (distance) P-C4' energy: -110.298 flat angles C4'-P-C4' energy: -133.949 flat angles P-C4'-P energy: -82.653 tors. eta vs tors. theta energy: -166.159 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1808.917020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.917020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.713901 (E_RNA) where: Base-Base interactions energy: -1244.797 where: short stacking energy: -537.821 Base-Backbone interact. energy: -2.133 local terms energy: -564.783788 where: bonds (distance) C4'-P energy: -87.380 bonds (distance) P-C4' energy: -110.676 flat angles C4'-P-C4' energy: -121.278 flat angles P-C4'-P energy: -76.873 tors. eta vs tors. theta energy: -168.578 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1671.984406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.984406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.818395 (E_RNA) where: Base-Base interactions energy: -1169.790 where: short stacking energy: -484.386 Base-Backbone interact. energy: -1.325 local terms energy: -505.703227 where: bonds (distance) C4'-P energy: -100.596 bonds (distance) P-C4' energy: -94.060 flat angles C4'-P-C4' energy: -111.852 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -136.236 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1538.723557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.723557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.244452 (E_RNA) where: Base-Base interactions energy: -1072.149 where: short stacking energy: -436.468 Base-Backbone interact. energy: 1.502 local terms energy: -471.597902 where: bonds (distance) C4'-P energy: -80.090 bonds (distance) P-C4' energy: -101.849 flat angles C4'-P-C4' energy: -103.108 flat angles P-C4'-P energy: -74.192 tors. eta vs tors. theta energy: -112.359 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1504.903023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.903023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.558047 (E_RNA) where: Base-Base interactions energy: -1051.368 where: short stacking energy: -422.056 Base-Backbone interact. energy: -1.899 local terms energy: -455.290652 where: bonds (distance) C4'-P energy: -78.619 bonds (distance) P-C4' energy: -97.981 flat angles C4'-P-C4' energy: -98.504 flat angles P-C4'-P energy: -75.087 tors. eta vs tors. theta energy: -105.099 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2287.513278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.513278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.291223 (E_RNA) where: Base-Base interactions energy: -1600.684 where: short stacking energy: -663.785 Base-Backbone interact. energy: -2.917 local terms energy: -685.689329 where: bonds (distance) C4'-P energy: -115.875 bonds (distance) P-C4' energy: -130.027 flat angles C4'-P-C4' energy: -132.038 flat angles P-C4'-P energy: -96.646 tors. eta vs tors. theta energy: -211.104 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2188.169629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.169629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.028652 (E_RNA) where: Base-Base interactions energy: -1511.853 where: short stacking energy: -656.478 Base-Backbone interact. energy: -3.055 local terms energy: -675.120528 where: bonds (distance) C4'-P energy: -124.009 bonds (distance) P-C4' energy: -110.847 flat angles C4'-P-C4' energy: -139.420 flat angles P-C4'-P energy: -90.861 tors. eta vs tors. theta energy: -209.982 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2155.815270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.815270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.788540 (E_RNA) where: Base-Base interactions energy: -1459.424 where: short stacking energy: -610.152 Base-Backbone interact. energy: -1.188 local terms energy: -697.176482 where: bonds (distance) C4'-P energy: -117.601 bonds (distance) P-C4' energy: -129.113 flat angles C4'-P-C4' energy: -143.790 flat angles P-C4'-P energy: -106.312 tors. eta vs tors. theta energy: -200.361 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2059.579463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.579463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.984407 (E_RNA) where: Base-Base interactions energy: -1403.365 where: short stacking energy: -578.240 Base-Backbone interact. energy: -1.131 local terms energy: -657.488802 where: bonds (distance) C4'-P energy: -128.239 bonds (distance) P-C4' energy: -108.202 flat angles C4'-P-C4' energy: -136.275 flat angles P-C4'-P energy: -96.177 tors. eta vs tors. theta energy: -188.595 Dist. restrs. and SS energy: 2.405 (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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1997.331117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.331117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.339665 (E_RNA) where: Base-Base interactions energy: -1393.867 where: short stacking energy: -568.795 Base-Backbone interact. energy: 3.044 local terms energy: -609.516107 where: bonds (distance) C4'-P energy: -103.291 bonds (distance) P-C4' energy: -105.087 flat angles C4'-P-C4' energy: -131.021 flat angles P-C4'-P energy: -80.796 tors. eta vs tors. theta energy: -189.320 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1893.157904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.157904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.801825 (E_RNA) where: Base-Base interactions energy: -1316.303 where: short stacking energy: -551.184 Base-Backbone interact. energy: -3.910 local terms energy: -579.589006 where: bonds (distance) C4'-P energy: -96.612 bonds (distance) P-C4' energy: -103.817 flat angles C4'-P-C4' energy: -136.805 flat angles P-C4'-P energy: -82.198 tors. eta vs tors. theta energy: -160.157 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1830.776362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.776362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.934282 (E_RNA) where: Base-Base interactions energy: -1273.743 where: short stacking energy: -510.757 Base-Backbone interact. energy: -2.602 local terms energy: -558.588845 where: bonds (distance) C4'-P energy: -119.781 bonds (distance) P-C4' energy: -100.902 flat angles C4'-P-C4' energy: -114.995 flat angles P-C4'-P energy: -68.156 tors. eta vs tors. theta energy: -154.756 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1679.177592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.177592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.719835 (E_RNA) where: Base-Base interactions energy: -1153.068 where: short stacking energy: -503.917 Base-Backbone interact. energy: -3.542 local terms energy: -525.110419 where: bonds (distance) C4'-P energy: -101.610 bonds (distance) P-C4' energy: -95.257 flat angles C4'-P-C4' energy: -104.899 flat angles P-C4'-P energy: -80.171 tors. eta vs tors. theta energy: -143.175 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1545.471014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.471014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.940859 (E_RNA) where: Base-Base interactions energy: -1055.156 where: short stacking energy: -434.397 Base-Backbone interact. energy: -4.288 local terms energy: -489.496269 where: bonds (distance) C4'-P energy: -94.468 bonds (distance) P-C4' energy: -104.838 flat angles C4'-P-C4' energy: -105.425 flat angles P-C4'-P energy: -66.237 tors. eta vs tors. theta energy: -118.529 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1545.567650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.567650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.470911 (E_RNA) where: Base-Base interactions energy: -1077.899 where: short stacking energy: -462.069 Base-Backbone interact. energy: 2.333 local terms energy: -474.905099 where: bonds (distance) C4'-P energy: -90.007 bonds (distance) P-C4' energy: -89.131 flat angles C4'-P-C4' energy: -108.083 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -138.304 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2266.346205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.346205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.701437 (E_RNA) where: Base-Base interactions energy: -1566.686 where: short stacking energy: -648.172 Base-Backbone interact. energy: -2.764 local terms energy: -699.250690 where: bonds (distance) C4'-P energy: -118.948 bonds (distance) P-C4' energy: -122.833 flat angles C4'-P-C4' energy: -150.750 flat angles P-C4'-P energy: -93.570 tors. eta vs tors. theta energy: -213.149 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2243.195578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.195578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.319165 (E_RNA) where: Base-Base interactions energy: -1527.392 where: short stacking energy: -646.043 Base-Backbone interact. energy: 0.142 local terms energy: -718.069328 where: bonds (distance) C4'-P energy: -131.334 bonds (distance) P-C4' energy: -135.391 flat angles C4'-P-C4' energy: -152.838 flat angles P-C4'-P energy: -89.330 tors. eta vs tors. theta energy: -209.177 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2186.369929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.369929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.883559 (E_RNA) where: Base-Base interactions energy: -1512.291 where: short stacking energy: -631.118 Base-Backbone interact. energy: 2.646 local terms energy: -679.238590 where: bonds (distance) C4'-P energy: -110.279 bonds (distance) P-C4' energy: -124.581 flat angles C4'-P-C4' energy: -137.444 flat angles P-C4'-P energy: -97.005 tors. eta vs tors. theta energy: -209.929 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2043.687965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.687965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.073541 (E_RNA) where: Base-Base interactions energy: -1433.826 where: short stacking energy: -574.818 Base-Backbone interact. energy: -0.712 local terms energy: -611.534954 where: bonds (distance) C4'-P energy: -96.420 bonds (distance) P-C4' energy: -117.133 flat angles C4'-P-C4' energy: -137.772 flat angles P-C4'-P energy: -77.148 tors. eta vs tors. theta energy: -183.062 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1989.802874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.802874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.031974 (E_RNA) where: Base-Base interactions energy: -1384.276 where: short stacking energy: -576.473 Base-Backbone interact. energy: -3.589 local terms energy: -606.167255 where: bonds (distance) C4'-P energy: -108.591 bonds (distance) P-C4' energy: -93.268 flat angles C4'-P-C4' energy: -125.245 flat angles P-C4'-P energy: -91.679 tors. eta vs tors. theta energy: -187.384 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1845.555762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.555762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.917574 (E_RNA) where: Base-Base interactions energy: -1284.258 where: short stacking energy: -543.463 Base-Backbone interact. energy: 3.334 local terms energy: -571.993887 where: bonds (distance) C4'-P energy: -105.229 bonds (distance) P-C4' energy: -98.233 flat angles C4'-P-C4' energy: -117.654 flat angles P-C4'-P energy: -68.988 tors. eta vs tors. theta energy: -181.891 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1828.365598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.365598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.285750 (E_RNA) where: Base-Base interactions energy: -1252.442 where: short stacking energy: -524.375 Base-Backbone interact. energy: -1.030 local terms energy: -578.814307 where: bonds (distance) C4'-P energy: -105.930 bonds (distance) P-C4' energy: -98.643 flat angles C4'-P-C4' energy: -126.590 flat angles P-C4'-P energy: -77.703 tors. eta vs tors. theta energy: -169.948 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1628.683160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.683160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.797050 (E_RNA) where: Base-Base interactions energy: -1117.234 where: short stacking energy: -458.856 Base-Backbone interact. energy: 2.129 local terms energy: -516.692099 where: bonds (distance) C4'-P energy: -91.103 bonds (distance) P-C4' energy: -109.418 flat angles C4'-P-C4' energy: -120.461 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: -126.529 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1592.773165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.773165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.077041 (E_RNA) where: Base-Base interactions energy: -1066.386 where: short stacking energy: -430.958 Base-Backbone interact. energy: -2.518 local terms energy: -528.172643 where: bonds (distance) C4'-P energy: -105.909 bonds (distance) P-C4' energy: -106.398 flat angles C4'-P-C4' energy: -113.991 flat angles P-C4'-P energy: -70.856 tors. eta vs tors. theta energy: -131.019 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1551.962376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.962376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.406758 (E_RNA) where: Base-Base interactions energy: -1059.401 where: short stacking energy: -424.730 Base-Backbone interact. energy: 1.841 local terms energy: -499.847384 where: bonds (distance) C4'-P energy: -100.816 bonds (distance) P-C4' energy: -112.117 flat angles C4'-P-C4' energy: -92.768 flat angles P-C4'-P energy: -67.638 tors. eta vs tors. theta energy: -126.508 Dist. restrs. and SS energy: 5.444 (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: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2272.636651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.636651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.377214 (E_RNA) where: Base-Base interactions energy: -1556.190 where: short stacking energy: -636.742 Base-Backbone interact. energy: -4.014 local terms energy: -714.173093 where: bonds (distance) C4'-P energy: -126.622 bonds (distance) P-C4' energy: -131.234 flat angles C4'-P-C4' energy: -152.600 flat angles P-C4'-P energy: -93.830 tors. eta vs tors. theta energy: -209.888 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2196.827995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.827995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.330813 (E_RNA) where: Base-Base interactions energy: -1514.149 where: short stacking energy: -625.126 Base-Backbone interact. energy: -1.879 local terms energy: -684.302972 where: bonds (distance) C4'-P energy: -129.446 bonds (distance) P-C4' energy: -112.071 flat angles C4'-P-C4' energy: -142.996 flat angles P-C4'-P energy: -92.627 tors. eta vs tors. theta energy: -207.163 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2155.390281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.390281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.835858 (E_RNA) where: Base-Base interactions energy: -1478.767 where: short stacking energy: -624.977 Base-Backbone interact. energy: 0.210 local terms energy: -680.278438 where: bonds (distance) C4'-P energy: -118.570 bonds (distance) P-C4' energy: -114.185 flat angles C4'-P-C4' energy: -150.177 flat angles P-C4'-P energy: -93.601 tors. eta vs tors. theta energy: -203.745 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2040.054146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.054146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.521540 (E_RNA) where: Base-Base interactions energy: -1405.499 where: short stacking energy: -588.640 Base-Backbone interact. energy: -0.960 local terms energy: -637.062337 where: bonds (distance) C4'-P energy: -107.398 bonds (distance) P-C4' energy: -118.096 flat angles C4'-P-C4' energy: -139.325 flat angles P-C4'-P energy: -91.066 tors. eta vs tors. theta energy: -181.178 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1972.419782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.419782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.861860 (E_RNA) where: Base-Base interactions energy: -1363.842 where: short stacking energy: -593.965 Base-Backbone interact. energy: 6.850 local terms energy: -618.869583 where: bonds (distance) C4'-P energy: -116.525 bonds (distance) P-C4' energy: -104.178 flat angles C4'-P-C4' energy: -128.272 flat angles P-C4'-P energy: -80.104 tors. eta vs tors. theta energy: -189.791 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1856.123850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.123850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.456953 (E_RNA) where: Base-Base interactions energy: -1264.582 where: short stacking energy: -521.910 Base-Backbone interact. energy: -0.871 local terms energy: -594.003765 where: bonds (distance) C4'-P energy: -114.312 bonds (distance) P-C4' energy: -103.398 flat angles C4'-P-C4' energy: -123.902 flat angles P-C4'-P energy: -87.997 tors. eta vs tors. theta energy: -164.395 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1848.574459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.574459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.993343 (E_RNA) where: Base-Base interactions energy: -1270.596 where: short stacking energy: -528.705 Base-Backbone interact. energy: 1.242 local terms energy: -582.639326 where: bonds (distance) C4'-P energy: -118.282 bonds (distance) P-C4' energy: -100.568 flat angles C4'-P-C4' energy: -115.605 flat angles P-C4'-P energy: -81.331 tors. eta vs tors. theta energy: -166.854 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1626.505559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.505559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.739310 (E_RNA) where: Base-Base interactions energy: -1104.166 where: short stacking energy: -450.115 Base-Backbone interact. energy: 3.364 local terms energy: -529.936498 where: bonds (distance) C4'-P energy: -100.754 bonds (distance) P-C4' energy: -110.018 flat angles C4'-P-C4' energy: -115.638 flat angles P-C4'-P energy: -72.009 tors. eta vs tors. theta energy: -131.517 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1618.059495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.059495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.419290 (E_RNA) where: Base-Base interactions energy: -1086.480 where: short stacking energy: -447.297 Base-Backbone interact. energy: 1.512 local terms energy: -535.451503 where: bonds (distance) C4'-P energy: -86.362 bonds (distance) P-C4' energy: -107.759 flat angles C4'-P-C4' energy: -116.909 flat angles P-C4'-P energy: -93.026 tors. eta vs tors. theta energy: -131.395 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1584.436404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.436404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.967555 (E_RNA) where: Base-Base interactions energy: -1103.323 where: short stacking energy: -477.952 Base-Backbone interact. energy: -1.922 local terms energy: -484.722153 where: bonds (distance) C4'-P energy: -80.143 bonds (distance) P-C4' energy: -87.295 flat angles C4'-P-C4' energy: -111.304 flat angles P-C4'-P energy: -64.365 tors. eta vs tors. theta energy: -141.615 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2280.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.793964 (E_RNA) where: Base-Base interactions energy: -1583.658 where: short stacking energy: -676.479 Base-Backbone interact. energy: -1.761 local terms energy: -697.375386 where: bonds (distance) C4'-P energy: -119.611 bonds (distance) P-C4' energy: -110.712 flat angles C4'-P-C4' energy: -145.273 flat angles P-C4'-P energy: -103.983 tors. eta vs tors. theta energy: -217.796 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2173.582003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.582003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.892763 (E_RNA) where: Base-Base interactions energy: -1489.526 where: short stacking energy: -632.576 Base-Backbone interact. energy: -1.231 local terms energy: -687.135818 where: bonds (distance) C4'-P energy: -126.094 bonds (distance) P-C4' energy: -129.738 flat angles C4'-P-C4' energy: -142.407 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -196.028 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2162.773836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.773836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.374854 (E_RNA) where: Base-Base interactions energy: -1505.224 where: short stacking energy: -638.408 Base-Backbone interact. energy: -3.471 local terms energy: -658.678881 where: bonds (distance) C4'-P energy: -102.639 bonds (distance) P-C4' energy: -115.679 flat angles C4'-P-C4' energy: -143.363 flat angles P-C4'-P energy: -95.437 tors. eta vs tors. theta energy: -201.561 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2022.158915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.158915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.039761 (E_RNA) where: Base-Base interactions energy: -1400.840 where: short stacking energy: -562.152 Base-Backbone interact. energy: -3.113 local terms energy: -622.086491 where: bonds (distance) C4'-P energy: -101.882 bonds (distance) P-C4' energy: -123.083 flat angles C4'-P-C4' energy: -127.915 flat angles P-C4'-P energy: -91.294 tors. eta vs tors. theta energy: -177.912 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1980.722783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.722783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.052372 (E_RNA) where: Base-Base interactions energy: -1349.754 where: short stacking energy: -544.112 Base-Backbone interact. energy: -1.440 local terms energy: -632.858513 where: bonds (distance) C4'-P energy: -114.967 bonds (distance) P-C4' energy: -113.069 flat angles C4'-P-C4' energy: -138.855 flat angles P-C4'-P energy: -82.174 tors. eta vs tors. theta energy: -183.794 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1875.245823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.245823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.760972 (E_RNA) where: Base-Base interactions energy: -1292.608 where: short stacking energy: -541.443 Base-Backbone interact. energy: -4.837 local terms energy: -581.316577 where: bonds (distance) C4'-P energy: -105.471 bonds (distance) P-C4' energy: -100.806 flat angles C4'-P-C4' energy: -130.870 flat angles P-C4'-P energy: -76.843 tors. eta vs tors. theta energy: -167.326 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1820.571507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.571507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.028240 (E_RNA) where: Base-Base interactions energy: -1254.290 where: short stacking energy: -503.790 Base-Backbone interact. energy: -3.251 local terms energy: -566.487910 where: bonds (distance) C4'-P energy: -103.729 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -128.357 flat angles P-C4'-P energy: -74.624 tors. eta vs tors. theta energy: -177.025 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1607.909334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.909334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.039501 (E_RNA) where: Base-Base interactions energy: -1084.268 where: short stacking energy: -444.087 Base-Backbone interact. energy: -2.397 local terms energy: -524.373990 where: bonds (distance) C4'-P energy: -99.878 bonds (distance) P-C4' energy: -100.510 flat angles C4'-P-C4' energy: -117.446 flat angles P-C4'-P energy: -80.277 tors. eta vs tors. theta energy: -126.263 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1597.382910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.382910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.691364 (E_RNA) where: Base-Base interactions energy: -1099.380 where: short stacking energy: -461.378 Base-Backbone interact. energy: 1.440 local terms energy: -502.750635 where: bonds (distance) C4'-P energy: -97.572 bonds (distance) P-C4' energy: -90.977 flat angles C4'-P-C4' energy: -111.725 flat angles P-C4'-P energy: -70.800 tors. eta vs tors. theta energy: -131.677 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1564.631258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.631258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.059105 (E_RNA) where: Base-Base interactions energy: -1057.040 where: short stacking energy: -445.377 Base-Backbone interact. energy: -1.351 local terms energy: -509.668340 where: bonds (distance) C4'-P energy: -90.647 bonds (distance) P-C4' energy: -110.507 flat angles C4'-P-C4' energy: -114.369 flat angles P-C4'-P energy: -71.593 tors. eta vs tors. theta energy: -122.552 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2316.163785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.163785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.549024 (E_RNA) where: Base-Base interactions energy: -1601.243 where: short stacking energy: -660.433 Base-Backbone interact. energy: -2.640 local terms energy: -714.666418 where: bonds (distance) C4'-P energy: -129.498 bonds (distance) P-C4' energy: -130.608 flat angles C4'-P-C4' energy: -150.511 flat angles P-C4'-P energy: -98.230 tors. eta vs tors. theta energy: -205.820 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2168.591177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.591177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.449064 (E_RNA) where: Base-Base interactions energy: -1517.626 where: short stacking energy: -629.950 Base-Backbone interact. energy: -1.704 local terms energy: -651.118558 where: bonds (distance) C4'-P energy: -112.695 bonds (distance) P-C4' energy: -108.033 flat angles C4'-P-C4' energy: -143.127 flat angles P-C4'-P energy: -83.602 tors. eta vs tors. theta energy: -203.661 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2178.939644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.939644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.181133 (E_RNA) where: Base-Base interactions energy: -1517.262 where: short stacking energy: -657.500 Base-Backbone interact. energy: -3.375 local terms energy: -659.544230 where: bonds (distance) C4'-P energy: -95.359 bonds (distance) P-C4' energy: -108.041 flat angles C4'-P-C4' energy: -144.961 flat angles P-C4'-P energy: -98.682 tors. eta vs tors. theta energy: -212.501 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2031.733697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.733697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.557467 (E_RNA) where: Base-Base interactions energy: -1399.515 where: short stacking energy: -571.055 Base-Backbone interact. energy: -1.717 local terms energy: -640.325811 where: bonds (distance) C4'-P energy: -116.721 bonds (distance) P-C4' energy: -120.985 flat angles C4'-P-C4' energy: -136.189 flat angles P-C4'-P energy: -76.306 tors. eta vs tors. theta energy: -190.125 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2034.097839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.097839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.221816 (E_RNA) where: Base-Base interactions energy: -1399.317 where: short stacking energy: -593.852 Base-Backbone interact. energy: -2.024 local terms energy: -636.880668 where: bonds (distance) C4'-P energy: -101.316 bonds (distance) P-C4' energy: -119.409 flat angles C4'-P-C4' energy: -137.473 flat angles P-C4'-P energy: -93.578 tors. eta vs tors. theta energy: -185.106 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1852.473688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.473688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.428383 (E_RNA) where: Base-Base interactions energy: -1287.541 where: short stacking energy: -524.147 Base-Backbone interact. energy: -2.390 local terms energy: -567.496957 where: bonds (distance) C4'-P energy: -94.267 bonds (distance) P-C4' energy: -107.253 flat angles C4'-P-C4' energy: -115.441 flat angles P-C4'-P energy: -84.064 tors. eta vs tors. theta energy: -166.471 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1794.459546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.459546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.434204 (E_RNA) where: Base-Base interactions energy: -1246.849 where: short stacking energy: -494.822 Base-Backbone interact. energy: -0.533 local terms energy: -551.052307 where: bonds (distance) C4'-P energy: -103.735 bonds (distance) P-C4' energy: -89.856 flat angles C4'-P-C4' energy: -113.284 flat angles P-C4'-P energy: -87.402 tors. eta vs tors. theta energy: -156.776 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1604.462632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.462632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.889763 (E_RNA) where: Base-Base interactions energy: -1108.119 where: short stacking energy: -457.979 Base-Backbone interact. energy: 0.698 local terms energy: -499.468825 where: bonds (distance) C4'-P energy: -110.573 bonds (distance) P-C4' energy: -91.462 flat angles C4'-P-C4' energy: -103.383 flat angles P-C4'-P energy: -72.999 tors. eta vs tors. theta energy: -121.052 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1559.324256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.324256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.799518 (E_RNA) where: Base-Base interactions energy: -1065.814 where: short stacking energy: -459.238 Base-Backbone interact. energy: -2.485 local terms energy: -495.501031 where: bonds (distance) C4'-P energy: -97.003 bonds (distance) P-C4' energy: -83.422 flat angles C4'-P-C4' energy: -108.237 flat angles P-C4'-P energy: -72.043 tors. eta vs tors. theta energy: -134.795 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1500.875041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.875041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.735353 (E_RNA) where: Base-Base interactions energy: -1047.599 where: short stacking energy: -456.105 Base-Backbone interact. energy: -2.296 local terms energy: -460.840106 where: bonds (distance) C4'-P energy: -87.367 bonds (distance) P-C4' energy: -79.642 flat angles C4'-P-C4' energy: -97.231 flat angles P-C4'-P energy: -60.885 tors. eta vs tors. theta energy: -135.715 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2295.401072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.401072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.137448 (E_RNA) where: Base-Base interactions energy: -1578.266 where: short stacking energy: -648.823 Base-Backbone interact. energy: -2.530 local terms energy: -716.341355 where: bonds (distance) C4'-P energy: -132.718 bonds (distance) P-C4' energy: -132.194 flat angles C4'-P-C4' energy: -148.224 flat angles P-C4'-P energy: -96.740 tors. eta vs tors. theta energy: -206.466 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2192.471099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.471099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.136031 (E_RNA) where: Base-Base interactions energy: -1496.877 where: short stacking energy: -631.307 Base-Backbone interact. energy: -3.365 local terms energy: -693.893598 where: bonds (distance) C4'-P energy: -132.768 bonds (distance) P-C4' energy: -127.247 flat angles C4'-P-C4' energy: -141.527 flat angles P-C4'-P energy: -93.455 tors. eta vs tors. theta energy: -198.896 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2178.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.879677 (E_RNA) where: Base-Base interactions energy: -1466.862 where: short stacking energy: -633.401 Base-Backbone interact. energy: -1.370 local terms energy: -711.647922 where: bonds (distance) C4'-P energy: -116.512 bonds (distance) P-C4' energy: -129.911 flat angles C4'-P-C4' energy: -153.997 flat angles P-C4'-P energy: -96.046 tors. eta vs tors. theta energy: -215.182 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2059.855401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.855401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.742430 (E_RNA) where: Base-Base interactions energy: -1429.418 where: short stacking energy: -595.482 Base-Backbone interact. energy: -0.420 local terms energy: -640.904370 where: bonds (distance) C4'-P energy: -122.250 bonds (distance) P-C4' energy: -122.289 flat angles C4'-P-C4' energy: -125.372 flat angles P-C4'-P energy: -83.645 tors. eta vs tors. theta energy: -187.349 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2023.319539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.319539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.902413 (E_RNA) where: Base-Base interactions energy: -1412.577 where: short stacking energy: -601.809 Base-Backbone interact. energy: -0.040 local terms energy: -614.285371 where: bonds (distance) C4'-P energy: -95.087 bonds (distance) P-C4' energy: -123.760 flat angles C4'-P-C4' energy: -121.340 flat angles P-C4'-P energy: -85.937 tors. eta vs tors. theta energy: -188.161 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1853.951151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.951151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.342140 (E_RNA) where: Base-Base interactions energy: -1264.667 where: short stacking energy: -529.495 Base-Backbone interact. energy: 0.219 local terms energy: -591.894189 where: bonds (distance) C4'-P energy: -105.907 bonds (distance) P-C4' energy: -114.867 flat angles C4'-P-C4' energy: -130.755 flat angles P-C4'-P energy: -76.250 tors. eta vs tors. theta energy: -164.115 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1791.749845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.749845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.581597 (E_RNA) where: Base-Base interactions energy: -1228.253 where: short stacking energy: -513.755 Base-Backbone interact. energy: -1.373 local terms energy: -566.955376 where: bonds (distance) C4'-P energy: -93.578 bonds (distance) P-C4' energy: -112.408 flat angles C4'-P-C4' energy: -104.360 flat angles P-C4'-P energy: -99.817 tors. eta vs tors. theta energy: -156.793 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1610.628913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.628913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.944983 (E_RNA) where: Base-Base interactions energy: -1087.361 where: short stacking energy: -451.054 Base-Backbone interact. energy: -1.298 local terms energy: -528.285245 where: bonds (distance) C4'-P energy: -106.225 bonds (distance) P-C4' energy: -103.456 flat angles C4'-P-C4' energy: -124.770 flat angles P-C4'-P energy: -78.098 tors. eta vs tors. theta energy: -115.736 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1533.260036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.260036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.129130 (E_RNA) where: Base-Base interactions energy: -1115.280 where: short stacking energy: -442.617 Base-Backbone interact. energy: 0.496 local terms energy: -422.345373 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -86.756 flat angles C4'-P-C4' energy: -87.583 flat angles P-C4'-P energy: -67.404 tors. eta vs tors. theta energy: -106.124 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1444.298026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.298026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.656468 (E_RNA) where: Base-Base interactions energy: -1015.743 where: short stacking energy: -414.349 Base-Backbone interact. energy: 1.227 local terms energy: -441.140313 where: bonds (distance) C4'-P energy: -74.755 bonds (distance) P-C4' energy: -92.306 flat angles C4'-P-C4' energy: -105.363 flat angles P-C4'-P energy: -63.866 tors. eta vs tors. theta energy: -104.850 Dist. restrs. and SS energy: 11.358 (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: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2275.771607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.771607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.549830 (E_RNA) where: Base-Base interactions energy: -1557.299 where: short stacking energy: -646.795 Base-Backbone interact. energy: -2.872 local terms energy: -717.379145 where: bonds (distance) C4'-P energy: -121.584 bonds (distance) P-C4' energy: -136.651 flat angles C4'-P-C4' energy: -148.206 flat angles P-C4'-P energy: -104.060 tors. eta vs tors. theta energy: -206.878 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2251.547297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.547297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.624652 (E_RNA) where: Base-Base interactions energy: -1533.501 where: short stacking energy: -649.970 Base-Backbone interact. energy: -4.282 local terms energy: -714.841520 where: bonds (distance) C4'-P energy: -128.287 bonds (distance) P-C4' energy: -123.987 flat angles C4'-P-C4' energy: -149.694 flat angles P-C4'-P energy: -101.519 tors. eta vs tors. theta energy: -211.355 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2139.702767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.702767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.474991 (E_RNA) where: Base-Base interactions energy: -1463.452 where: short stacking energy: -615.839 Base-Backbone interact. energy: -1.218 local terms energy: -678.805277 where: bonds (distance) C4'-P energy: -115.731 bonds (distance) P-C4' energy: -132.115 flat angles C4'-P-C4' energy: -143.110 flat angles P-C4'-P energy: -94.436 tors. eta vs tors. theta energy: -193.413 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2066.858991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.858991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.646665 (E_RNA) where: Base-Base interactions energy: -1453.311 where: short stacking energy: -591.820 Base-Backbone interact. energy: -2.744 local terms energy: -621.591520 where: bonds (distance) C4'-P energy: -109.613 bonds (distance) P-C4' energy: -113.070 flat angles C4'-P-C4' energy: -121.158 flat angles P-C4'-P energy: -87.638 tors. eta vs tors. theta energy: -190.113 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: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2013.905684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.905684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.815498 (E_RNA) where: Base-Base interactions energy: -1386.090 where: short stacking energy: -588.164 Base-Backbone interact. energy: -0.818 local terms energy: -629.907605 where: bonds (distance) C4'-P energy: -102.270 bonds (distance) P-C4' energy: -112.164 flat angles C4'-P-C4' energy: -140.365 flat angles P-C4'-P energy: -85.008 tors. eta vs tors. theta energy: -190.102 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1826.182007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.182007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.582405 (E_RNA) where: Base-Base interactions energy: -1292.534 where: short stacking energy: -545.129 Base-Backbone interact. energy: -1.543 local terms energy: -534.505553 where: bonds (distance) C4'-P energy: -81.074 bonds (distance) P-C4' energy: -100.652 flat angles C4'-P-C4' energy: -108.556 flat angles P-C4'-P energy: -78.400 tors. eta vs tors. theta energy: -165.824 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1828.020407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.020407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.240821 (E_RNA) where: Base-Base interactions energy: -1229.003 where: short stacking energy: -526.162 Base-Backbone interact. energy: -0.254 local terms energy: -602.983857 where: bonds (distance) C4'-P energy: -100.639 bonds (distance) P-C4' energy: -112.044 flat angles C4'-P-C4' energy: -131.063 flat angles P-C4'-P energy: -88.425 tors. eta vs tors. theta energy: -170.814 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1609.483575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.483575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.759436 (E_RNA) where: Base-Base interactions energy: -1114.648 where: short stacking energy: -470.495 Base-Backbone interact. energy: -2.010 local terms energy: -496.101052 where: bonds (distance) C4'-P energy: -112.748 bonds (distance) P-C4' energy: -83.410 flat angles C4'-P-C4' energy: -112.405 flat angles P-C4'-P energy: -58.482 tors. eta vs tors. theta energy: -129.057 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1548.290801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.290801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.700121 (E_RNA) where: Base-Base interactions energy: -1040.558 where: short stacking energy: -422.339 Base-Backbone interact. energy: -2.503 local terms energy: -509.638642 where: bonds (distance) C4'-P energy: -82.209 bonds (distance) P-C4' energy: -97.476 flat angles C4'-P-C4' energy: -128.005 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -125.220 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1540.541212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.541212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.406727 (E_RNA) where: Base-Base interactions energy: -1050.574 where: short stacking energy: -406.054 Base-Backbone interact. energy: -5.700 local terms energy: -489.132803 where: bonds (distance) C4'-P energy: -98.494 bonds (distance) P-C4' energy: -97.261 flat angles C4'-P-C4' energy: -100.602 flat angles P-C4'-P energy: -79.453 tors. eta vs tors. theta energy: -113.323 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2253.098836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.098836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.351902 (E_RNA) where: Base-Base interactions energy: -1588.602 where: short stacking energy: -654.895 Base-Backbone interact. energy: -2.437 local terms energy: -664.312557 where: bonds (distance) C4'-P energy: -101.702 bonds (distance) P-C4' energy: -116.972 flat angles C4'-P-C4' energy: -148.049 flat angles P-C4'-P energy: -90.317 tors. eta vs tors. theta energy: -207.273 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2216.782845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.782845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.451079 (E_RNA) where: Base-Base interactions energy: -1521.295 where: short stacking energy: -643.494 Base-Backbone interact. energy: -2.542 local terms energy: -695.614673 where: bonds (distance) C4'-P energy: -110.837 bonds (distance) P-C4' energy: -118.695 flat angles C4'-P-C4' energy: -137.489 flat angles P-C4'-P energy: -113.015 tors. eta vs tors. theta energy: -215.578 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2135.512638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.512638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.276026 (E_RNA) where: Base-Base interactions energy: -1453.202 where: short stacking energy: -622.723 Base-Backbone interact. energy: 0.261 local terms energy: -684.334807 where: bonds (distance) C4'-P energy: -129.288 bonds (distance) P-C4' energy: -109.843 flat angles C4'-P-C4' energy: -146.184 flat angles P-C4'-P energy: -93.407 tors. eta vs tors. theta energy: -205.612 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2071.677488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.677488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.772460 (E_RNA) where: Base-Base interactions energy: -1430.496 where: short stacking energy: -588.098 Base-Backbone interact. energy: -3.273 local terms energy: -645.003082 where: bonds (distance) C4'-P energy: -106.631 bonds (distance) P-C4' energy: -115.358 flat angles C4'-P-C4' energy: -140.458 flat angles P-C4'-P energy: -84.383 tors. eta vs tors. theta energy: -198.173 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1976.278028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.278028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.870439 (E_RNA) where: Base-Base interactions energy: -1351.215 where: short stacking energy: -560.287 Base-Backbone interact. energy: -0.405 local terms energy: -628.249967 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -112.768 flat angles C4'-P-C4' energy: -128.232 flat angles P-C4'-P energy: -88.595 tors. eta vs tors. theta energy: -184.603 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1843.622768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.622768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.486237 (E_RNA) where: Base-Base interactions energy: -1253.390 where: short stacking energy: -508.358 Base-Backbone interact. energy: -1.321 local terms energy: -593.775764 where: bonds (distance) C4'-P energy: -105.137 bonds (distance) P-C4' energy: -116.960 flat angles C4'-P-C4' energy: -127.067 flat angles P-C4'-P energy: -80.367 tors. eta vs tors. theta energy: -164.245 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1749.381029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.381029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.633805 (E_RNA) where: Base-Base interactions energy: -1180.943 where: short stacking energy: -471.550 Base-Backbone interact. energy: -1.168 local terms energy: -572.523413 where: bonds (distance) C4'-P energy: -109.031 bonds (distance) P-C4' energy: -106.479 flat angles C4'-P-C4' energy: -129.160 flat angles P-C4'-P energy: -76.184 tors. eta vs tors. theta energy: -151.670 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1622.508609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.508609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.007507 (E_RNA) where: Base-Base interactions energy: -1139.450 where: short stacking energy: -466.689 Base-Backbone interact. energy: 2.869 local terms energy: -491.426369 where: bonds (distance) C4'-P energy: -90.373 bonds (distance) P-C4' energy: -104.675 flat angles C4'-P-C4' energy: -112.454 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -137.250 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1538.412742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.412742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.579224 (E_RNA) where: Base-Base interactions energy: -1070.521 where: short stacking energy: -425.340 Base-Backbone interact. energy: 2.048 local terms energy: -474.107003 where: bonds (distance) C4'-P energy: -88.851 bonds (distance) P-C4' energy: -90.001 flat angles C4'-P-C4' energy: -107.945 flat angles P-C4'-P energy: -73.592 tors. eta vs tors. theta energy: -113.717 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1503.089392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.089392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.779439 (E_RNA) where: Base-Base interactions energy: -1023.049 where: short stacking energy: -423.797 Base-Backbone interact. energy: -1.160 local terms energy: -483.570075 where: bonds (distance) C4'-P energy: -103.270 bonds (distance) P-C4' energy: -87.169 flat angles C4'-P-C4' energy: -110.977 flat angles P-C4'-P energy: -57.379 tors. eta vs tors. theta energy: -124.775 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2274.760855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.760855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.941110 (E_RNA) where: Base-Base interactions energy: -1572.702 where: short stacking energy: -662.509 Base-Backbone interact. energy: -2.131 local terms energy: -703.108123 where: bonds (distance) C4'-P energy: -138.142 bonds (distance) P-C4' energy: -119.341 flat angles C4'-P-C4' energy: -144.303 flat angles P-C4'-P energy: -87.591 tors. eta vs tors. theta energy: -213.731 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2234.609647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.609647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.705790 (E_RNA) where: Base-Base interactions energy: -1537.568 where: short stacking energy: -650.883 Base-Backbone interact. energy: -0.131 local terms energy: -700.006673 where: bonds (distance) C4'-P energy: -142.925 bonds (distance) P-C4' energy: -110.115 flat angles C4'-P-C4' energy: -135.880 flat angles P-C4'-P energy: -95.049 tors. eta vs tors. theta energy: -216.038 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2132.544199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.544199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.614673 (E_RNA) where: Base-Base interactions energy: -1442.077 where: short stacking energy: -619.788 Base-Backbone interact. energy: -0.305 local terms energy: -694.232937 where: bonds (distance) C4'-P energy: -130.235 bonds (distance) P-C4' energy: -115.881 flat angles C4'-P-C4' energy: -149.188 flat angles P-C4'-P energy: -91.358 tors. eta vs tors. theta energy: -207.571 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2061.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.657188 (E_RNA) where: Base-Base interactions energy: -1418.011 where: short stacking energy: -566.062 Base-Backbone interact. energy: -0.938 local terms energy: -649.708278 where: bonds (distance) C4'-P energy: -122.453 bonds (distance) P-C4' energy: -116.817 flat angles C4'-P-C4' energy: -141.391 flat angles P-C4'-P energy: -84.111 tors. eta vs tors. theta energy: -184.936 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2012.208194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.208194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.336395 (E_RNA) where: Base-Base interactions energy: -1376.193 where: short stacking energy: -590.381 Base-Backbone interact. energy: -0.824 local terms energy: -639.319239 where: bonds (distance) C4'-P energy: -107.557 bonds (distance) P-C4' energy: -106.608 flat angles C4'-P-C4' energy: -139.068 flat angles P-C4'-P energy: -89.682 tors. eta vs tors. theta energy: -196.404 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1840.800560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.800560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.765443 (E_RNA) where: Base-Base interactions energy: -1260.127 where: short stacking energy: -521.576 Base-Backbone interact. energy: 0.600 local terms energy: -584.238351 where: bonds (distance) C4'-P energy: -112.078 bonds (distance) P-C4' energy: -97.374 flat angles C4'-P-C4' energy: -129.178 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -163.603 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1885.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.959639 (E_RNA) where: Base-Base interactions energy: -1303.664 where: short stacking energy: -543.386 Base-Backbone interact. energy: -3.462 local terms energy: -582.833848 where: bonds (distance) C4'-P energy: -96.100 bonds (distance) P-C4' energy: -89.488 flat angles C4'-P-C4' energy: -133.704 flat angles P-C4'-P energy: -85.428 tors. eta vs tors. theta energy: -178.115 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1685.983959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.983959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.839529 (E_RNA) where: Base-Base interactions energy: -1127.159 where: short stacking energy: -447.402 Base-Backbone interact. energy: 1.172 local terms energy: -564.852729 where: bonds (distance) C4'-P energy: -102.658 bonds (distance) P-C4' energy: -113.304 flat angles C4'-P-C4' energy: -133.830 flat angles P-C4'-P energy: -75.906 tors. eta vs tors. theta energy: -139.155 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1574.850099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.850099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.105638 (E_RNA) where: Base-Base interactions energy: -1069.433 where: short stacking energy: -444.074 Base-Backbone interact. energy: -1.456 local terms energy: -509.217437 where: bonds (distance) C4'-P energy: -89.450 bonds (distance) P-C4' energy: -84.699 flat angles C4'-P-C4' energy: -129.203 flat angles P-C4'-P energy: -73.566 tors. eta vs tors. theta energy: -132.299 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1506.023745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.023745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.115717 (E_RNA) where: Base-Base interactions energy: -1025.740 where: short stacking energy: -420.609 Base-Backbone interact. energy: 1.246 local terms energy: -486.622033 where: bonds (distance) C4'-P energy: -89.956 bonds (distance) P-C4' energy: -94.606 flat angles C4'-P-C4' energy: -105.822 flat angles P-C4'-P energy: -71.817 tors. eta vs tors. theta energy: -124.421 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2319.760706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.760706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.269631 (E_RNA) where: Base-Base interactions energy: -1607.793 where: short stacking energy: -670.399 Base-Backbone interact. energy: -2.292 local terms energy: -712.184461 where: bonds (distance) C4'-P energy: -120.054 bonds (distance) P-C4' energy: -122.136 flat angles C4'-P-C4' energy: -151.351 flat angles P-C4'-P energy: -94.754 tors. eta vs tors. theta energy: -223.889 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2218.296136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.296136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.316679 (E_RNA) where: Base-Base interactions energy: -1527.182 where: short stacking energy: -655.205 Base-Backbone interact. energy: -1.445 local terms energy: -692.689433 where: bonds (distance) C4'-P energy: -127.530 bonds (distance) P-C4' energy: -121.695 flat angles C4'-P-C4' energy: -146.611 flat angles P-C4'-P energy: -88.034 tors. eta vs tors. theta energy: -208.820 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2128.157670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.157670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.025468 (E_RNA) where: Base-Base interactions energy: -1464.293 where: short stacking energy: -635.785 Base-Backbone interact. energy: 2.818 local terms energy: -668.550605 where: bonds (distance) C4'-P energy: -107.291 bonds (distance) P-C4' energy: -128.205 flat angles C4'-P-C4' energy: -144.565 flat angles P-C4'-P energy: -90.439 tors. eta vs tors. theta energy: -198.052 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2022.734260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.734260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.319668 (E_RNA) where: Base-Base interactions energy: -1379.030 where: short stacking energy: -572.449 Base-Backbone interact. energy: -1.248 local terms energy: -646.041938 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -117.857 flat angles C4'-P-C4' energy: -136.920 flat angles P-C4'-P energy: -95.115 tors. eta vs tors. theta energy: -185.198 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2001.923772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.923772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.108867 (E_RNA) where: Base-Base interactions energy: -1378.207 where: short stacking energy: -582.018 Base-Backbone interact. energy: -1.885 local terms energy: -623.016909 where: bonds (distance) C4'-P energy: -114.215 bonds (distance) P-C4' energy: -98.629 flat angles C4'-P-C4' energy: -130.502 flat angles P-C4'-P energy: -85.635 tors. eta vs tors. theta energy: -194.036 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1854.619789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.619789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.969440 (E_RNA) where: Base-Base interactions energy: -1257.376 where: short stacking energy: -542.800 Base-Backbone interact. energy: -3.114 local terms energy: -597.479450 where: bonds (distance) C4'-P energy: -109.072 bonds (distance) P-C4' energy: -113.233 flat angles C4'-P-C4' energy: -138.257 flat angles P-C4'-P energy: -81.338 tors. eta vs tors. theta energy: -155.580 Dist. restrs. and SS energy: 3.350 (S_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: 404 Temperature: 1.200000 Total energy: -1894.444817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.444817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.292938 (E_RNA) where: Base-Base interactions energy: -1311.548 where: short stacking energy: -531.850 Base-Backbone interact. energy: 0.068 local terms energy: -589.812462 where: bonds (distance) C4'-P energy: -107.767 bonds (distance) P-C4' energy: -108.782 flat angles C4'-P-C4' energy: -109.317 flat angles P-C4'-P energy: -79.090 tors. eta vs tors. theta energy: -184.857 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1670.097827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.097827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.854985 (E_RNA) where: Base-Base interactions energy: -1134.546 where: short stacking energy: -480.386 Base-Backbone interact. energy: -0.651 local terms energy: -538.658038 where: bonds (distance) C4'-P energy: -94.388 bonds (distance) P-C4' energy: -94.775 flat angles C4'-P-C4' energy: -121.219 flat angles P-C4'-P energy: -85.519 tors. eta vs tors. theta energy: -142.757 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1615.034928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.034928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.032567 (E_RNA) where: Base-Base interactions energy: -1104.951 where: short stacking energy: -451.643 Base-Backbone interact. energy: -1.561 local terms energy: -512.520653 where: bonds (distance) C4'-P energy: -98.082 bonds (distance) P-C4' energy: -97.144 flat angles C4'-P-C4' energy: -113.405 flat angles P-C4'-P energy: -67.524 tors. eta vs tors. theta energy: -136.366 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1535.249994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.249994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.417096 (E_RNA) where: Base-Base interactions energy: -1059.423 where: short stacking energy: -418.825 Base-Backbone interact. energy: 2.377 local terms energy: -483.371604 where: bonds (distance) C4'-P energy: -96.301 bonds (distance) P-C4' energy: -98.586 flat angles C4'-P-C4' energy: -95.836 flat angles P-C4'-P energy: -69.413 tors. eta vs tors. theta energy: -123.236 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2277.054071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.054071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.036374 (E_RNA) where: Base-Base interactions energy: -1563.794 where: short stacking energy: -661.928 Base-Backbone interact. energy: -2.066 local terms energy: -713.176370 where: bonds (distance) C4'-P energy: -127.334 bonds (distance) P-C4' energy: -129.380 flat angles C4'-P-C4' energy: -137.205 flat angles P-C4'-P energy: -106.661 tors. eta vs tors. theta energy: -212.596 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2206.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.294321 (E_RNA) where: Base-Base interactions energy: -1527.747 where: short stacking energy: -641.863 Base-Backbone interact. energy: -2.377 local terms energy: -679.170726 where: bonds (distance) C4'-P energy: -116.009 bonds (distance) P-C4' energy: -121.323 flat angles C4'-P-C4' energy: -151.723 flat angles P-C4'-P energy: -80.988 tors. eta vs tors. theta energy: -209.128 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2138.400524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.400524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.249467 (E_RNA) where: Base-Base interactions energy: -1459.319 where: short stacking energy: -608.361 Base-Backbone interact. energy: -1.825 local terms energy: -679.105950 where: bonds (distance) C4'-P energy: -121.708 bonds (distance) P-C4' energy: -127.869 flat angles C4'-P-C4' energy: -146.346 flat angles P-C4'-P energy: -88.783 tors. eta vs tors. theta energy: -194.401 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2075.141223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.141223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.888981 (E_RNA) where: Base-Base interactions energy: -1446.980 where: short stacking energy: -599.450 Base-Backbone interact. energy: -2.813 local terms energy: -629.096127 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -106.750 flat angles C4'-P-C4' energy: -129.508 flat angles P-C4'-P energy: -81.663 tors. eta vs tors. theta energy: -195.253 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1997.346964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.346964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.701315 (E_RNA) where: Base-Base interactions energy: -1378.130 where: short stacking energy: -565.155 Base-Backbone interact. energy: -2.117 local terms energy: -620.454203 where: bonds (distance) C4'-P energy: -116.653 bonds (distance) P-C4' energy: -111.858 flat angles C4'-P-C4' energy: -134.180 flat angles P-C4'-P energy: -81.453 tors. eta vs tors. theta energy: -176.310 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1848.777669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.777669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.095894 (E_RNA) where: Base-Base interactions energy: -1266.314 where: short stacking energy: -532.552 Base-Backbone interact. energy: 3.490 local terms energy: -588.272025 where: bonds (distance) C4'-P energy: -100.949 bonds (distance) P-C4' energy: -107.065 flat angles C4'-P-C4' energy: -132.875 flat angles P-C4'-P energy: -87.645 tors. eta vs tors. theta energy: -159.738 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1838.682334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.682334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.298473 (E_RNA) where: Base-Base interactions energy: -1286.612 where: short stacking energy: -562.262 Base-Backbone interact. energy: 0.287 local terms energy: -556.973430 where: bonds (distance) C4'-P energy: -94.486 bonds (distance) P-C4' energy: -95.380 flat angles C4'-P-C4' energy: -133.453 flat angles P-C4'-P energy: -67.415 tors. eta vs tors. theta energy: -166.239 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1645.573498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.573498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.019900 (E_RNA) where: Base-Base interactions energy: -1137.982 where: short stacking energy: -479.691 Base-Backbone interact. energy: -1.276 local terms energy: -508.761785 where: bonds (distance) C4'-P energy: -81.829 bonds (distance) P-C4' energy: -104.451 flat angles C4'-P-C4' energy: -102.721 flat angles P-C4'-P energy: -81.419 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1601.400996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.400996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.950665 (E_RNA) where: Base-Base interactions energy: -1116.666 where: short stacking energy: -467.390 Base-Backbone interact. energy: 0.677 local terms energy: -490.961086 where: bonds (distance) C4'-P energy: -77.518 bonds (distance) P-C4' energy: -108.787 flat angles C4'-P-C4' energy: -93.777 flat angles P-C4'-P energy: -78.611 tors. eta vs tors. theta energy: -132.268 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1524.717236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.717236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.457241 (E_RNA) where: Base-Base interactions energy: -1076.901 where: short stacking energy: -432.257 Base-Backbone interact. energy: 5.063 local terms energy: -455.619397 where: bonds (distance) C4'-P energy: -83.876 bonds (distance) P-C4' energy: -99.923 flat angles C4'-P-C4' energy: -93.403 flat angles P-C4'-P energy: -72.060 tors. eta vs tors. theta energy: -106.357 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2323.495106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.495106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.052591 (E_RNA) where: Base-Base interactions energy: -1606.099 where: short stacking energy: -655.236 Base-Backbone interact. energy: -2.575 local terms energy: -717.377962 where: bonds (distance) C4'-P energy: -118.840 bonds (distance) P-C4' energy: -129.250 flat angles C4'-P-C4' energy: -147.598 flat angles P-C4'-P energy: -108.580 tors. eta vs tors. theta energy: -213.109 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2225.883820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.883820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.296867 (E_RNA) where: Base-Base interactions energy: -1530.782 where: short stacking energy: -661.199 Base-Backbone interact. energy: 0.160 local terms energy: -697.674550 where: bonds (distance) C4'-P energy: -119.080 bonds (distance) P-C4' energy: -124.194 flat angles C4'-P-C4' energy: -148.864 flat angles P-C4'-P energy: -97.687 tors. eta vs tors. theta energy: -207.848 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2142.985154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.985154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.255246 (E_RNA) where: Base-Base interactions energy: -1473.739 where: short stacking energy: -633.043 Base-Backbone interact. energy: -1.863 local terms energy: -670.653056 where: bonds (distance) C4'-P energy: -104.720 bonds (distance) P-C4' energy: -114.444 flat angles C4'-P-C4' energy: -142.512 flat angles P-C4'-P energy: -91.127 tors. eta vs tors. theta energy: -217.850 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2086.932003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.932003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.689111 (E_RNA) where: Base-Base interactions energy: -1447.025 where: short stacking energy: -582.471 Base-Backbone interact. energy: -0.643 local terms energy: -642.020375 where: bonds (distance) C4'-P energy: -118.419 bonds (distance) P-C4' energy: -116.334 flat angles C4'-P-C4' energy: -136.766 flat angles P-C4'-P energy: -77.345 tors. eta vs tors. theta energy: -193.157 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1972.581964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.581964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.512145 (E_RNA) where: Base-Base interactions energy: -1362.161 where: short stacking energy: -541.688 Base-Backbone interact. energy: 1.414 local terms energy: -613.765208 where: bonds (distance) C4'-P energy: -107.778 bonds (distance) P-C4' energy: -112.079 flat angles C4'-P-C4' energy: -128.824 flat angles P-C4'-P energy: -88.150 tors. eta vs tors. theta energy: -176.934 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1894.854308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.854308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.618866 (E_RNA) where: Base-Base interactions energy: -1316.910 where: short stacking energy: -554.389 Base-Backbone interact. energy: -1.453 local terms energy: -579.256292 where: bonds (distance) C4'-P energy: -113.365 bonds (distance) P-C4' energy: -95.103 flat angles C4'-P-C4' energy: -120.469 flat angles P-C4'-P energy: -85.133 tors. eta vs tors. theta energy: -165.187 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1782.927703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.927703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.314824 (E_RNA) where: Base-Base interactions energy: -1233.415 where: short stacking energy: -488.693 Base-Backbone interact. energy: 1.520 local terms energy: -554.420275 where: bonds (distance) C4'-P energy: -110.301 bonds (distance) P-C4' energy: -100.418 flat angles C4'-P-C4' energy: -116.221 flat angles P-C4'-P energy: -79.328 tors. eta vs tors. theta energy: -148.153 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1581.864542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.864542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.952354 (E_RNA) where: Base-Base interactions energy: -1069.169 where: short stacking energy: -460.180 Base-Backbone interact. energy: -2.929 local terms energy: -514.854874 where: bonds (distance) C4'-P energy: -99.832 bonds (distance) P-C4' energy: -92.837 flat angles C4'-P-C4' energy: -114.570 flat angles P-C4'-P energy: -74.976 tors. eta vs tors. theta energy: -132.640 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1578.687543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.687543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.485452 (E_RNA) where: Base-Base interactions energy: -1069.815 where: short stacking energy: -442.725 Base-Backbone interact. energy: -0.664 local terms energy: -513.006387 where: bonds (distance) C4'-P energy: -85.058 bonds (distance) P-C4' energy: -99.943 flat angles C4'-P-C4' energy: -116.327 flat angles P-C4'-P energy: -77.948 tors. eta vs tors. theta energy: -133.731 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1509.365608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.365608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.997019 (E_RNA) where: Base-Base interactions energy: -1043.696 where: short stacking energy: -414.091 Base-Backbone interact. energy: -0.578 local terms energy: -470.722887 where: bonds (distance) C4'-P energy: -72.175 bonds (distance) P-C4' energy: -111.457 flat angles C4'-P-C4' energy: -108.872 flat angles P-C4'-P energy: -50.821 tors. eta vs tors. theta energy: -127.398 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2286.760843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.760843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.538983 (E_RNA) where: Base-Base interactions energy: -1578.405 where: short stacking energy: -662.566 Base-Backbone interact. energy: -0.037 local terms energy: -711.096923 where: bonds (distance) C4'-P energy: -129.762 bonds (distance) P-C4' energy: -115.588 flat angles C4'-P-C4' energy: -138.611 flat angles P-C4'-P energy: -106.162 tors. eta vs tors. theta energy: -220.974 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2183.532693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.532693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.288721 (E_RNA) where: Base-Base interactions energy: -1507.800 where: short stacking energy: -646.804 Base-Backbone interact. energy: -0.805 local terms energy: -676.683326 where: bonds (distance) C4'-P energy: -122.893 bonds (distance) P-C4' energy: -110.854 flat angles C4'-P-C4' energy: -140.541 flat angles P-C4'-P energy: -92.477 tors. eta vs tors. theta energy: -209.918 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2176.932058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.932058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.158554 (E_RNA) where: Base-Base interactions energy: -1481.960 where: short stacking energy: -634.358 Base-Backbone interact. energy: 0.146 local terms energy: -696.343897 where: bonds (distance) C4'-P energy: -123.358 bonds (distance) P-C4' energy: -130.644 flat angles C4'-P-C4' energy: -139.799 flat angles P-C4'-P energy: -94.871 tors. eta vs tors. theta energy: -207.671 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2077.025846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.025846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.001611 (E_RNA) where: Base-Base interactions energy: -1434.577 where: short stacking energy: -583.996 Base-Backbone interact. energy: -2.922 local terms energy: -642.503177 where: bonds (distance) C4'-P energy: -113.387 bonds (distance) P-C4' energy: -105.952 flat angles C4'-P-C4' energy: -140.747 flat angles P-C4'-P energy: -88.221 tors. eta vs tors. theta energy: -194.197 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2015.552964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.552964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.354327 (E_RNA) where: Base-Base interactions energy: -1383.963 where: short stacking energy: -577.360 Base-Backbone interact. energy: -3.314 local terms energy: -632.076656 where: bonds (distance) C4'-P energy: -108.785 bonds (distance) P-C4' energy: -109.176 flat angles C4'-P-C4' energy: -137.037 flat angles P-C4'-P energy: -96.369 tors. eta vs tors. theta energy: -180.710 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1872.438065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.438065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.264343 (E_RNA) where: Base-Base interactions energy: -1299.215 where: short stacking energy: -547.930 Base-Backbone interact. energy: -5.093 local terms energy: -571.955886 where: bonds (distance) C4'-P energy: -92.204 bonds (distance) P-C4' energy: -108.357 flat angles C4'-P-C4' energy: -129.634 flat angles P-C4'-P energy: -79.224 tors. eta vs tors. theta energy: -162.536 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1850.284885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.284885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.190310 (E_RNA) where: Base-Base interactions energy: -1270.724 where: short stacking energy: -543.553 Base-Backbone interact. energy: -1.172 local terms energy: -583.293842 where: bonds (distance) C4'-P energy: -107.821 bonds (distance) P-C4' energy: -102.637 flat angles C4'-P-C4' energy: -127.744 flat angles P-C4'-P energy: -71.029 tors. eta vs tors. theta energy: -174.062 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1655.110641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.110641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.918852 (E_RNA) where: Base-Base interactions energy: -1145.891 where: short stacking energy: -472.678 Base-Backbone interact. energy: -3.335 local terms energy: -513.692968 where: bonds (distance) C4'-P energy: -97.592 bonds (distance) P-C4' energy: -101.393 flat angles C4'-P-C4' energy: -116.544 flat angles P-C4'-P energy: -71.151 tors. eta vs tors. theta energy: -127.013 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1595.045261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.045261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.120929 (E_RNA) where: Base-Base interactions energy: -1087.222 where: short stacking energy: -458.669 Base-Backbone interact. energy: -2.499 local terms energy: -513.400284 where: bonds (distance) C4'-P energy: -116.894 bonds (distance) P-C4' energy: -99.113 flat angles C4'-P-C4' energy: -112.726 flat angles P-C4'-P energy: -59.419 tors. eta vs tors. theta energy: -125.249 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1445.865416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.865416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.996201 (E_RNA) where: Base-Base interactions energy: -995.935 where: short stacking energy: -416.491 Base-Backbone interact. energy: -3.394 local terms energy: -453.667560 where: bonds (distance) C4'-P energy: -79.401 bonds (distance) P-C4' energy: -87.515 flat angles C4'-P-C4' energy: -112.363 flat angles P-C4'-P energy: -67.211 tors. eta vs tors. theta energy: -107.178 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2290.929463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.929463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.252293 (E_RNA) where: Base-Base interactions energy: -1581.512 where: short stacking energy: -672.668 Base-Backbone interact. energy: -3.792 local terms energy: -707.947968 where: bonds (distance) C4'-P energy: -116.321 bonds (distance) P-C4' energy: -130.158 flat angles C4'-P-C4' energy: -148.003 flat angles P-C4'-P energy: -95.934 tors. eta vs tors. theta energy: -217.532 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2183.253771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.253771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.585095 (E_RNA) where: Base-Base interactions energy: -1496.549 where: short stacking energy: -649.111 Base-Backbone interact. energy: -3.162 local terms energy: -687.874884 where: bonds (distance) C4'-P energy: -114.169 bonds (distance) P-C4' energy: -119.938 flat angles C4'-P-C4' energy: -145.341 flat angles P-C4'-P energy: -100.591 tors. eta vs tors. theta energy: -207.837 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2167.598515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.598515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.500414 (E_RNA) where: Base-Base interactions energy: -1486.948 where: short stacking energy: -655.280 Base-Backbone interact. energy: 1.597 local terms energy: -685.149365 where: bonds (distance) C4'-P energy: -111.856 bonds (distance) P-C4' energy: -105.925 flat angles C4'-P-C4' energy: -147.530 flat angles P-C4'-P energy: -106.476 tors. eta vs tors. theta energy: -213.363 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2093.423679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.423679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.502125 (E_RNA) where: Base-Base interactions energy: -1425.337 where: short stacking energy: -581.240 Base-Backbone interact. energy: -1.186 local terms energy: -668.979455 where: bonds (distance) C4'-P energy: -133.012 bonds (distance) P-C4' energy: -118.050 flat angles C4'-P-C4' energy: -141.033 flat angles P-C4'-P energy: -89.101 tors. eta vs tors. theta energy: -187.784 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1970.752540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.752540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.107752 (E_RNA) where: Base-Base interactions energy: -1358.427 where: short stacking energy: -552.444 Base-Backbone interact. energy: -0.969 local terms energy: -614.711494 where: bonds (distance) C4'-P energy: -109.193 bonds (distance) P-C4' energy: -101.400 flat angles C4'-P-C4' energy: -132.627 flat angles P-C4'-P energy: -93.070 tors. eta vs tors. theta energy: -178.422 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1945.092725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.092725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.424635 (E_RNA) where: Base-Base interactions energy: -1351.708 where: short stacking energy: -552.372 Base-Backbone interact. energy: -2.390 local terms energy: -593.326309 where: bonds (distance) C4'-P energy: -100.591 bonds (distance) P-C4' energy: -104.404 flat angles C4'-P-C4' energy: -129.071 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -168.868 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1897.736771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.736771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.485250 (E_RNA) where: Base-Base interactions energy: -1318.247 where: short stacking energy: -550.840 Base-Backbone interact. energy: 1.699 local terms energy: -586.937237 where: bonds (distance) C4'-P energy: -100.059 bonds (distance) P-C4' energy: -100.464 flat angles C4'-P-C4' energy: -118.340 flat angles P-C4'-P energy: -89.911 tors. eta vs tors. theta energy: -178.164 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1659.215353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.215353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.646288 (E_RNA) where: Base-Base interactions energy: -1117.559 where: short stacking energy: -467.346 Base-Backbone interact. energy: -0.843 local terms energy: -547.245139 where: bonds (distance) C4'-P energy: -98.353 bonds (distance) P-C4' energy: -105.142 flat angles C4'-P-C4' energy: -112.731 flat angles P-C4'-P energy: -92.159 tors. eta vs tors. theta energy: -138.859 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1574.552982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.552982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.967770 (E_RNA) where: Base-Base interactions energy: -1070.000 where: short stacking energy: -446.550 Base-Backbone interact. energy: 4.971 local terms energy: -515.937928 where: bonds (distance) C4'-P energy: -91.768 bonds (distance) P-C4' energy: -106.441 flat angles C4'-P-C4' energy: -111.304 flat angles P-C4'-P energy: -69.727 tors. eta vs tors. theta energy: -136.699 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: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1471.126685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.126685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.944257 (E_RNA) where: Base-Base interactions energy: -1009.263 where: short stacking energy: -402.760 Base-Backbone interact. energy: -2.498 local terms energy: -467.182912 where: bonds (distance) C4'-P energy: -83.603 bonds (distance) P-C4' energy: -89.281 flat angles C4'-P-C4' energy: -104.937 flat angles P-C4'-P energy: -72.445 tors. eta vs tors. theta energy: -116.918 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2309.117882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.117882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.434662 (E_RNA) where: Base-Base interactions energy: -1596.965 where: short stacking energy: -674.047 Base-Backbone interact. energy: -3.315 local terms energy: -712.154790 where: bonds (distance) C4'-P energy: -125.092 bonds (distance) P-C4' energy: -119.072 flat angles C4'-P-C4' energy: -147.503 flat angles P-C4'-P energy: -100.865 tors. eta vs tors. theta energy: -219.622 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2199.167253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.167253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.733601 (E_RNA) where: Base-Base interactions energy: -1516.694 where: short stacking energy: -651.415 Base-Backbone interact. energy: -0.913 local terms energy: -688.127277 where: bonds (distance) C4'-P energy: -127.380 bonds (distance) P-C4' energy: -109.789 flat angles C4'-P-C4' energy: -140.442 flat angles P-C4'-P energy: -97.992 tors. eta vs tors. theta energy: -212.525 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: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2141.702584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.702584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.821911 (E_RNA) where: Base-Base interactions energy: -1491.300 where: short stacking energy: -625.841 Base-Backbone interact. energy: 0.314 local terms energy: -652.836240 where: bonds (distance) C4'-P energy: -113.742 bonds (distance) P-C4' energy: -102.249 flat angles C4'-P-C4' energy: -140.314 flat angles P-C4'-P energy: -97.555 tors. eta vs tors. theta energy: -198.977 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2066.342512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.342512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.801613 (E_RNA) where: Base-Base interactions energy: -1450.416 where: short stacking energy: -627.340 Base-Backbone interact. energy: 0.369 local terms energy: -620.755139 where: bonds (distance) C4'-P energy: -102.333 bonds (distance) P-C4' energy: -106.817 flat angles C4'-P-C4' energy: -123.570 flat angles P-C4'-P energy: -89.477 tors. eta vs tors. theta energy: -198.559 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1966.244285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.244285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.286897 (E_RNA) where: Base-Base interactions energy: -1366.620 where: short stacking energy: -558.336 Base-Backbone interact. energy: -2.137 local terms energy: -599.529994 where: bonds (distance) C4'-P energy: -103.188 bonds (distance) P-C4' energy: -98.322 flat angles C4'-P-C4' energy: -122.068 flat angles P-C4'-P energy: -87.109 tors. eta vs tors. theta energy: -188.843 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1918.719898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.719898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.483722 (E_RNA) where: Base-Base interactions energy: -1346.026 where: short stacking energy: -558.048 Base-Backbone interact. energy: -0.528 local terms energy: -573.929598 where: bonds (distance) C4'-P energy: -94.043 bonds (distance) P-C4' energy: -100.969 flat angles C4'-P-C4' energy: -125.707 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: -174.242 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1830.249430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.249430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.420765 (E_RNA) where: Base-Base interactions energy: -1265.020 where: short stacking energy: -533.302 Base-Backbone interact. energy: -0.096 local terms energy: -568.305253 where: bonds (distance) C4'-P energy: -107.714 bonds (distance) P-C4' energy: -109.272 flat angles C4'-P-C4' energy: -120.634 flat angles P-C4'-P energy: -70.281 tors. eta vs tors. theta energy: -160.404 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1674.530583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.530583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.841704 (E_RNA) where: Base-Base interactions energy: -1139.351 where: short stacking energy: -479.064 Base-Backbone interact. energy: -1.215 local terms energy: -536.274725 where: bonds (distance) C4'-P energy: -96.810 bonds (distance) P-C4' energy: -93.878 flat angles C4'-P-C4' energy: -126.154 flat angles P-C4'-P energy: -73.646 tors. eta vs tors. theta energy: -145.786 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1583.839649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.839649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.724306 (E_RNA) where: Base-Base interactions energy: -1087.886 where: short stacking energy: -453.908 Base-Backbone interact. energy: 1.920 local terms energy: -502.758669 where: bonds (distance) C4'-P energy: -98.913 bonds (distance) P-C4' energy: -89.250 flat angles C4'-P-C4' energy: -119.263 flat angles P-C4'-P energy: -66.571 tors. eta vs tors. theta energy: -128.761 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1498.406597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.406597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.126260 (E_RNA) where: Base-Base interactions energy: -1026.693 where: short stacking energy: -412.037 Base-Backbone interact. energy: -3.031 local terms energy: -476.402377 where: bonds (distance) C4'-P energy: -94.969 bonds (distance) P-C4' energy: -95.167 flat angles C4'-P-C4' energy: -96.148 flat angles P-C4'-P energy: -74.191 tors. eta vs tors. theta energy: -115.927 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2320.087419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.087419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.332623 (E_RNA) where: Base-Base interactions energy: -1600.218 where: short stacking energy: -668.409 Base-Backbone interact. energy: -0.200 local terms energy: -721.915056 where: bonds (distance) C4'-P energy: -134.505 bonds (distance) P-C4' energy: -120.442 flat angles C4'-P-C4' energy: -151.496 flat angles P-C4'-P energy: -98.124 tors. eta vs tors. theta energy: -217.348 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2213.091272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.091272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.946036 (E_RNA) where: Base-Base interactions energy: -1552.424 where: short stacking energy: -648.626 Base-Backbone interact. energy: -0.873 local terms energy: -670.649057 where: bonds (distance) C4'-P energy: -114.347 bonds (distance) P-C4' energy: -123.251 flat angles C4'-P-C4' energy: -125.408 flat angles P-C4'-P energy: -94.075 tors. eta vs tors. theta energy: -213.568 Dist. restrs. and SS energy: 10.855 (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: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2138.150903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.150903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.993852 (E_RNA) where: Base-Base interactions energy: -1474.392 where: short stacking energy: -630.952 Base-Backbone interact. energy: -3.279 local terms energy: -663.322823 where: bonds (distance) C4'-P energy: -111.422 bonds (distance) P-C4' energy: -108.954 flat angles C4'-P-C4' energy: -137.648 flat angles P-C4'-P energy: -102.770 tors. eta vs tors. theta energy: -202.529 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2077.029661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.029661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.960401 (E_RNA) where: Base-Base interactions energy: -1441.210 where: short stacking energy: -588.244 Base-Backbone interact. energy: -2.193 local terms energy: -638.557973 where: bonds (distance) C4'-P energy: -116.420 bonds (distance) P-C4' energy: -106.450 flat angles C4'-P-C4' energy: -129.143 flat angles P-C4'-P energy: -94.113 tors. eta vs tors. theta energy: -192.432 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1977.085509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.085509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.214965 (E_RNA) where: Base-Base interactions energy: -1374.632 where: short stacking energy: -576.576 Base-Backbone interact. energy: -1.296 local terms energy: -604.287152 where: bonds (distance) C4'-P energy: -101.807 bonds (distance) P-C4' energy: -107.352 flat angles C4'-P-C4' energy: -128.631 flat angles P-C4'-P energy: -96.032 tors. eta vs tors. theta energy: -170.466 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1912.414211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.414211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.495891 (E_RNA) where: Base-Base interactions energy: -1311.647 where: short stacking energy: -540.229 Base-Backbone interact. energy: -0.113 local terms energy: -604.736732 where: bonds (distance) C4'-P energy: -114.281 bonds (distance) P-C4' energy: -109.762 flat angles C4'-P-C4' energy: -119.890 flat angles P-C4'-P energy: -77.979 tors. eta vs tors. theta energy: -182.826 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1782.354553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.354553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.434008 (E_RNA) where: Base-Base interactions energy: -1235.377 where: short stacking energy: -511.063 Base-Backbone interact. energy: 0.682 local terms energy: -552.738983 where: bonds (distance) C4'-P energy: -81.554 bonds (distance) P-C4' energy: -101.866 flat angles C4'-P-C4' energy: -124.452 flat angles P-C4'-P energy: -84.834 tors. eta vs tors. theta energy: -160.033 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1653.785380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.785380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.034382 (E_RNA) where: Base-Base interactions energy: -1152.787 where: short stacking energy: -481.051 Base-Backbone interact. energy: -0.399 local terms energy: -503.849024 where: bonds (distance) C4'-P energy: -101.454 bonds (distance) P-C4' energy: -74.557 flat angles C4'-P-C4' energy: -105.311 flat angles P-C4'-P energy: -81.076 tors. eta vs tors. theta energy: -141.450 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1608.916424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.916424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.010743 (E_RNA) where: Base-Base interactions energy: -1106.220 where: short stacking energy: -468.447 Base-Backbone interact. energy: -4.722 local terms energy: -502.068255 where: bonds (distance) C4'-P energy: -88.423 bonds (distance) P-C4' energy: -103.152 flat angles C4'-P-C4' energy: -119.859 flat angles P-C4'-P energy: -60.517 tors. eta vs tors. theta energy: -130.116 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1441.711516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.711516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.649140 (E_RNA) where: Base-Base interactions energy: -989.462 where: short stacking energy: -402.849 Base-Backbone interact. energy: 0.146 local terms energy: -462.333581 where: bonds (distance) C4'-P energy: -76.894 bonds (distance) P-C4' energy: -86.810 flat angles C4'-P-C4' energy: -98.309 flat angles P-C4'-P energy: -76.525 tors. eta vs tors. theta energy: -123.795 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2310.702778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.702778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.867529 (E_RNA) where: Base-Base interactions energy: -1593.390 where: short stacking energy: -668.084 Base-Backbone interact. energy: 1.120 local terms energy: -720.597305 where: bonds (distance) C4'-P energy: -139.064 bonds (distance) P-C4' energy: -126.012 flat angles C4'-P-C4' energy: -134.299 flat angles P-C4'-P energy: -97.900 tors. eta vs tors. theta energy: -223.322 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2189.177843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.177843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.741666 (E_RNA) where: Base-Base interactions energy: -1496.898 where: short stacking energy: -638.823 Base-Backbone interact. energy: -2.520 local terms energy: -693.323876 where: bonds (distance) C4'-P energy: -113.949 bonds (distance) P-C4' energy: -129.221 flat angles C4'-P-C4' energy: -151.761 flat angles P-C4'-P energy: -92.317 tors. eta vs tors. theta energy: -206.075 Dist. restrs. and SS energy: 3.564 (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: 411 Temperature: 1.000000 Total energy: -2125.982458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.982458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.883238 (E_RNA) where: Base-Base interactions energy: -1453.473 where: short stacking energy: -594.237 Base-Backbone interact. energy: -2.188 local terms energy: -678.223109 where: bonds (distance) C4'-P energy: -118.569 bonds (distance) P-C4' energy: -103.656 flat angles C4'-P-C4' energy: -146.963 flat angles P-C4'-P energy: -99.536 tors. eta vs tors. theta energy: -209.499 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2060.349725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.349725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.106198 (E_RNA) where: Base-Base interactions energy: -1433.364 where: short stacking energy: -592.331 Base-Backbone interact. energy: -1.794 local terms energy: -628.948006 where: bonds (distance) C4'-P energy: -119.806 bonds (distance) P-C4' energy: -93.132 flat angles C4'-P-C4' energy: -124.706 flat angles P-C4'-P energy: -96.749 tors. eta vs tors. theta energy: -194.555 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1946.280734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.280734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.074260 (E_RNA) where: Base-Base interactions energy: -1365.661 where: short stacking energy: -574.297 Base-Backbone interact. energy: -2.974 local terms energy: -580.439073 where: bonds (distance) C4'-P energy: -94.413 bonds (distance) P-C4' energy: -100.739 flat angles C4'-P-C4' energy: -123.961 flat angles P-C4'-P energy: -85.583 tors. eta vs tors. theta energy: -175.743 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1900.476038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.476038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.429247 (E_RNA) where: Base-Base interactions energy: -1320.682 where: short stacking energy: -556.766 Base-Backbone interact. energy: -3.697 local terms energy: -582.049863 where: bonds (distance) C4'-P energy: -89.137 bonds (distance) P-C4' energy: -114.981 flat angles C4'-P-C4' energy: -122.811 flat angles P-C4'-P energy: -78.171 tors. eta vs tors. theta energy: -176.949 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1792.740698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.740698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.125654 (E_RNA) where: Base-Base interactions energy: -1195.902 where: short stacking energy: -522.839 Base-Backbone interact. energy: 0.595 local terms energy: -600.818858 where: bonds (distance) C4'-P energy: -108.563 bonds (distance) P-C4' energy: -119.446 flat angles C4'-P-C4' energy: -118.643 flat angles P-C4'-P energy: -91.458 tors. eta vs tors. theta energy: -162.709 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1712.069884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.069884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.195726 (E_RNA) where: Base-Base interactions energy: -1165.001 where: short stacking energy: -492.212 Base-Backbone interact. energy: 0.268 local terms energy: -551.462474 where: bonds (distance) C4'-P energy: -109.150 bonds (distance) P-C4' energy: -103.206 flat angles C4'-P-C4' energy: -108.071 flat angles P-C4'-P energy: -81.607 tors. eta vs tors. theta energy: -149.429 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1634.255840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.255840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.923180 (E_RNA) where: Base-Base interactions energy: -1108.811 where: short stacking energy: -447.595 Base-Backbone interact. energy: -1.335 local terms energy: -528.777193 where: bonds (distance) C4'-P energy: -106.199 bonds (distance) P-C4' energy: -106.430 flat angles C4'-P-C4' energy: -110.689 flat angles P-C4'-P energy: -74.640 tors. eta vs tors. theta energy: -130.819 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1466.339851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.339851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.146828 (E_RNA) where: Base-Base interactions energy: -999.502 where: short stacking energy: -412.659 Base-Backbone interact. energy: -2.574 local terms energy: -470.070137 where: bonds (distance) C4'-P energy: -90.590 bonds (distance) P-C4' energy: -105.015 flat angles C4'-P-C4' energy: -110.111 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -110.037 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2223.156673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.156673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.019524 (E_RNA) where: Base-Base interactions energy: -1510.654 where: short stacking energy: -650.788 Base-Backbone interact. energy: -2.988 local terms energy: -712.377493 where: bonds (distance) C4'-P energy: -131.187 bonds (distance) P-C4' energy: -132.275 flat angles C4'-P-C4' energy: -137.310 flat angles P-C4'-P energy: -94.802 tors. eta vs tors. theta energy: -216.803 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: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2259.166684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.166684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.049235 (E_RNA) where: Base-Base interactions energy: -1566.856 where: short stacking energy: -651.652 Base-Backbone interact. energy: -2.608 local terms energy: -691.584549 where: bonds (distance) C4'-P energy: -122.945 bonds (distance) P-C4' energy: -123.829 flat angles C4'-P-C4' energy: -142.415 flat angles P-C4'-P energy: -88.647 tors. eta vs tors. theta energy: -213.749 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2139.101421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.101421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.638735 (E_RNA) where: Base-Base interactions energy: -1468.138 where: short stacking energy: -616.532 Base-Backbone interact. energy: -2.229 local terms energy: -674.271512 where: bonds (distance) C4'-P energy: -129.431 bonds (distance) P-C4' energy: -108.971 flat angles C4'-P-C4' energy: -141.654 flat angles P-C4'-P energy: -87.747 tors. eta vs tors. theta energy: -206.468 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2058.328024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.328024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.313227 (E_RNA) where: Base-Base interactions energy: -1415.406 where: short stacking energy: -603.442 Base-Backbone interact. energy: -2.458 local terms energy: -644.450153 where: bonds (distance) C4'-P energy: -108.619 bonds (distance) P-C4' energy: -120.611 flat angles C4'-P-C4' energy: -134.260 flat angles P-C4'-P energy: -98.494 tors. eta vs tors. theta energy: -182.466 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1948.898477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.898477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.414947 (E_RNA) where: Base-Base interactions energy: -1349.446 where: short stacking energy: -570.507 Base-Backbone interact. energy: -1.563 local terms energy: -600.405722 where: bonds (distance) C4'-P energy: -88.486 bonds (distance) P-C4' energy: -123.638 flat angles C4'-P-C4' energy: -131.819 flat angles P-C4'-P energy: -84.527 tors. eta vs tors. theta energy: -171.935 Dist. restrs. and SS energy: 2.516 (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: 412 Temperature: 1.150000 Total energy: -1888.435004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.435004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.253328 (E_RNA) where: Base-Base interactions energy: -1299.853 where: short stacking energy: -531.392 Base-Backbone interact. energy: -0.053 local terms energy: -600.348116 where: bonds (distance) C4'-P energy: -122.255 bonds (distance) P-C4' energy: -103.919 flat angles C4'-P-C4' energy: -115.483 flat angles P-C4'-P energy: -85.570 tors. eta vs tors. theta energy: -173.121 Dist. restrs. and SS energy: 11.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1826.430733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.430733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.833932 (E_RNA) where: Base-Base interactions energy: -1251.412 where: short stacking energy: -511.435 Base-Backbone interact. energy: 0.713 local terms energy: -579.134996 where: bonds (distance) C4'-P energy: -109.510 bonds (distance) P-C4' energy: -106.792 flat angles C4'-P-C4' energy: -124.971 flat angles P-C4'-P energy: -83.956 tors. eta vs tors. theta energy: -153.906 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1702.258025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.258025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.522712 (E_RNA) where: Base-Base interactions energy: -1177.618 where: short stacking energy: -500.812 Base-Backbone interact. energy: -1.812 local terms energy: -525.093111 where: bonds (distance) C4'-P energy: -98.010 bonds (distance) P-C4' energy: -87.857 flat angles C4'-P-C4' energy: -112.113 flat angles P-C4'-P energy: -77.321 tors. eta vs tors. theta energy: -149.792 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1639.608433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.608433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.572242 (E_RNA) where: Base-Base interactions energy: -1115.824 where: short stacking energy: -465.542 Base-Backbone interact. energy: -2.439 local terms energy: -524.308983 where: bonds (distance) C4'-P energy: -84.142 bonds (distance) P-C4' energy: -101.063 flat angles C4'-P-C4' energy: -123.722 flat angles P-C4'-P energy: -74.862 tors. eta vs tors. theta energy: -140.520 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1492.517361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.517361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.208585 (E_RNA) where: Base-Base interactions energy: -999.970 where: short stacking energy: -410.577 Base-Backbone interact. energy: -2.046 local terms energy: -499.192377 where: bonds (distance) C4'-P energy: -81.521 bonds (distance) P-C4' energy: -98.739 flat angles C4'-P-C4' energy: -114.508 flat angles P-C4'-P energy: -74.819 tors. eta vs tors. theta energy: -129.605 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2232.225385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.225385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.219716 (E_RNA) where: Base-Base interactions energy: -1530.112 where: short stacking energy: -661.948 Base-Backbone interact. energy: -3.307 local terms energy: -699.801028 where: bonds (distance) C4'-P energy: -121.013 bonds (distance) P-C4' energy: -121.222 flat angles C4'-P-C4' energy: -143.055 flat angles P-C4'-P energy: -94.588 tors. eta vs tors. theta energy: -219.923 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2234.891169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.891169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.546882 (E_RNA) where: Base-Base interactions energy: -1543.843 where: short stacking energy: -651.341 Base-Backbone interact. energy: -1.097 local terms energy: -692.606171 where: bonds (distance) C4'-P energy: -108.663 bonds (distance) P-C4' energy: -122.175 flat angles C4'-P-C4' energy: -149.619 flat angles P-C4'-P energy: -98.063 tors. eta vs tors. theta energy: -214.087 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2155.432375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.432375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.874100 (E_RNA) where: Base-Base interactions energy: -1489.553 where: short stacking energy: -613.233 Base-Backbone interact. energy: 0.190 local terms energy: -672.511274 where: bonds (distance) C4'-P energy: -119.708 bonds (distance) P-C4' energy: -115.714 flat angles C4'-P-C4' energy: -146.970 flat angles P-C4'-P energy: -95.616 tors. eta vs tors. theta energy: -194.502 Dist. restrs. and SS energy: 6.442 (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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2067.436992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.436992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.382270 (E_RNA) where: Base-Base interactions energy: -1407.261 where: short stacking energy: -586.839 Base-Backbone interact. energy: 3.995 local terms energy: -669.116177 where: bonds (distance) C4'-P energy: -111.092 bonds (distance) P-C4' energy: -131.626 flat angles C4'-P-C4' energy: -141.708 flat angles P-C4'-P energy: -85.505 tors. eta vs tors. theta energy: -199.186 Dist. restrs. and SS energy: 4.945 (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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1911.088076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.088076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.273581 (E_RNA) where: Base-Base interactions energy: -1334.613 where: short stacking energy: -573.748 Base-Backbone interact. energy: -1.614 local terms energy: -579.046701 where: bonds (distance) C4'-P energy: -82.145 bonds (distance) P-C4' energy: -116.845 flat angles C4'-P-C4' energy: -137.145 flat angles P-C4'-P energy: -84.725 tors. eta vs tors. theta energy: -158.187 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1859.983595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.983595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.799051 (E_RNA) where: Base-Base interactions energy: -1238.205 where: short stacking energy: -526.335 Base-Backbone interact. energy: 0.694 local terms energy: -626.287954 where: bonds (distance) C4'-P energy: -110.045 bonds (distance) P-C4' energy: -119.900 flat angles C4'-P-C4' energy: -133.546 flat angles P-C4'-P energy: -88.689 tors. eta vs tors. theta energy: -174.108 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1824.551278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.551278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.105188 (E_RNA) where: Base-Base interactions energy: -1245.211 where: short stacking energy: -507.847 Base-Backbone interact. energy: -1.792 local terms energy: -580.101840 where: bonds (distance) C4'-P energy: -83.961 bonds (distance) P-C4' energy: -109.911 flat angles C4'-P-C4' energy: -127.122 flat angles P-C4'-P energy: -99.343 tors. eta vs tors. theta energy: -159.765 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1675.701096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.701096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.033945 (E_RNA) where: Base-Base interactions energy: -1168.018 where: short stacking energy: -490.699 Base-Backbone interact. energy: -4.313 local terms energy: -508.702564 where: bonds (distance) C4'-P energy: -83.991 bonds (distance) P-C4' energy: -104.016 flat angles C4'-P-C4' energy: -113.575 flat angles P-C4'-P energy: -74.648 tors. eta vs tors. theta energy: -132.473 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1648.680810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.680810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.136504 (E_RNA) where: Base-Base interactions energy: -1148.449 where: short stacking energy: -469.306 Base-Backbone interact. energy: 0.500 local terms energy: -505.187815 where: bonds (distance) C4'-P energy: -89.307 bonds (distance) P-C4' energy: -99.605 flat angles C4'-P-C4' energy: -103.203 flat angles P-C4'-P energy: -70.183 tors. eta vs tors. theta energy: -142.889 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1460.557250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.557250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.966735 (E_RNA) where: Base-Base interactions energy: -992.552 where: short stacking energy: -426.734 Base-Backbone interact. energy: -2.514 local terms energy: -479.901406 where: bonds (distance) C4'-P energy: -90.303 bonds (distance) P-C4' energy: -89.955 flat angles C4'-P-C4' energy: -125.303 flat angles P-C4'-P energy: -69.465 tors. eta vs tors. theta energy: -104.877 Dist. restrs. and SS energy: 14.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2289.617692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.617692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.219030 (E_RNA) where: Base-Base interactions energy: -1584.206 where: short stacking energy: -673.840 Base-Backbone interact. energy: -1.819 local terms energy: -706.194077 where: bonds (distance) C4'-P energy: -137.410 bonds (distance) P-C4' energy: -120.139 flat angles C4'-P-C4' energy: -142.586 flat angles P-C4'-P energy: -84.100 tors. eta vs tors. theta energy: -221.959 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2196.712842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.712842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.084813 (E_RNA) where: Base-Base interactions energy: -1501.515 where: short stacking energy: -625.179 Base-Backbone interact. energy: -1.900 local terms energy: -695.669830 where: bonds (distance) C4'-P energy: -131.503 bonds (distance) P-C4' energy: -117.466 flat angles C4'-P-C4' energy: -138.849 flat angles P-C4'-P energy: -98.112 tors. eta vs tors. theta energy: -209.740 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2163.152711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.152711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.018790 (E_RNA) where: Base-Base interactions energy: -1487.809 where: short stacking energy: -618.065 Base-Backbone interact. energy: -2.511 local terms energy: -678.698899 where: bonds (distance) C4'-P energy: -121.964 bonds (distance) P-C4' energy: -113.967 flat angles C4'-P-C4' energy: -144.968 flat angles P-C4'-P energy: -89.373 tors. eta vs tors. theta energy: -208.427 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2086.665559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.665559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.368073 (E_RNA) where: Base-Base interactions energy: -1444.683 where: short stacking energy: -601.014 Base-Backbone interact. energy: -1.957 local terms energy: -644.728491 where: bonds (distance) C4'-P energy: -113.883 bonds (distance) P-C4' energy: -115.661 flat angles C4'-P-C4' energy: -134.622 flat angles P-C4'-P energy: -82.682 tors. eta vs tors. theta energy: -197.881 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1924.247854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.247854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.525541 (E_RNA) where: Base-Base interactions energy: -1335.507 where: short stacking energy: -565.249 Base-Backbone interact. energy: -1.209 local terms energy: -590.809598 where: bonds (distance) C4'-P energy: -96.542 bonds (distance) P-C4' energy: -115.944 flat angles C4'-P-C4' energy: -118.418 flat angles P-C4'-P energy: -81.570 tors. eta vs tors. theta energy: -178.335 Dist. restrs. and SS energy: 3.278 (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: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1804.162747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.162747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.418215 (E_RNA) where: Base-Base interactions energy: -1253.260 where: short stacking energy: -487.502 Base-Backbone interact. energy: -3.915 local terms energy: -549.243761 where: bonds (distance) C4'-P energy: -100.048 bonds (distance) P-C4' energy: -95.486 flat angles C4'-P-C4' energy: -122.722 flat angles P-C4'-P energy: -84.977 tors. eta vs tors. theta energy: -146.011 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1833.017857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.017857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.860717 (E_RNA) where: Base-Base interactions energy: -1256.401 where: short stacking energy: -531.141 Base-Backbone interact. energy: 1.535 local terms energy: -585.994994 where: bonds (distance) C4'-P energy: -104.552 bonds (distance) P-C4' energy: -109.503 flat angles C4'-P-C4' energy: -125.772 flat angles P-C4'-P energy: -82.256 tors. eta vs tors. theta energy: -163.913 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1635.196669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.196669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.367195 (E_RNA) where: Base-Base interactions energy: -1094.264 where: short stacking energy: -454.262 Base-Backbone interact. energy: -3.641 local terms energy: -541.462499 where: bonds (distance) C4'-P energy: -97.252 bonds (distance) P-C4' energy: -105.105 flat angles C4'-P-C4' energy: -118.914 flat angles P-C4'-P energy: -77.032 tors. eta vs tors. theta energy: -143.159 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1633.295734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.295734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.060055 (E_RNA) where: Base-Base interactions energy: -1092.977 where: short stacking energy: -463.263 Base-Backbone interact. energy: 1.114 local terms energy: -545.197684 where: bonds (distance) C4'-P energy: -92.556 bonds (distance) P-C4' energy: -113.376 flat angles C4'-P-C4' energy: -118.386 flat angles P-C4'-P energy: -73.352 tors. eta vs tors. theta energy: -147.528 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1498.523882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.523882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.874390 (E_RNA) where: Base-Base interactions energy: -1035.094 where: short stacking energy: -417.935 Base-Backbone interact. energy: -0.762 local terms energy: -467.018476 where: bonds (distance) C4'-P energy: -91.035 bonds (distance) P-C4' energy: -89.826 flat angles C4'-P-C4' energy: -105.304 flat angles P-C4'-P energy: -63.572 tors. eta vs tors. theta energy: -117.282 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2305.359150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.359150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.225319 (E_RNA) where: Base-Base interactions energy: -1592.519 where: short stacking energy: -659.297 Base-Backbone interact. energy: -3.088 local terms energy: -710.618809 where: bonds (distance) C4'-P energy: -115.316 bonds (distance) P-C4' energy: -129.762 flat angles C4'-P-C4' energy: -143.402 flat angles P-C4'-P energy: -105.344 tors. eta vs tors. theta energy: -216.795 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2160.207974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.207974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.086764 (E_RNA) where: Base-Base interactions energy: -1477.271 where: short stacking energy: -626.427 Base-Backbone interact. energy: -1.575 local terms energy: -683.240607 where: bonds (distance) C4'-P energy: -124.126 bonds (distance) P-C4' energy: -117.475 flat angles C4'-P-C4' energy: -139.314 flat angles P-C4'-P energy: -94.549 tors. eta vs tors. theta energy: -207.777 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2158.941956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.941956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.311985 (E_RNA) where: Base-Base interactions energy: -1469.168 where: short stacking energy: -637.167 Base-Backbone interact. energy: -1.594 local terms energy: -692.550337 where: bonds (distance) C4'-P energy: -124.299 bonds (distance) P-C4' energy: -128.718 flat angles C4'-P-C4' energy: -136.161 flat angles P-C4'-P energy: -96.374 tors. eta vs tors. theta energy: -206.998 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2080.300178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.300178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.221861 (E_RNA) where: Base-Base interactions energy: -1428.616 where: short stacking energy: -609.316 Base-Backbone interact. energy: -0.969 local terms energy: -655.636695 where: bonds (distance) C4'-P energy: -122.948 bonds (distance) P-C4' energy: -102.650 flat angles C4'-P-C4' energy: -135.863 flat angles P-C4'-P energy: -94.690 tors. eta vs tors. theta energy: -199.486 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1936.797563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.797563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.486973 (E_RNA) where: Base-Base interactions energy: -1315.019 where: short stacking energy: -545.146 Base-Backbone interact. energy: -3.256 local terms energy: -623.211385 where: bonds (distance) C4'-P energy: -109.326 bonds (distance) P-C4' energy: -111.133 flat angles C4'-P-C4' energy: -135.175 flat angles P-C4'-P energy: -95.119 tors. eta vs tors. theta energy: -172.458 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1936.636156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.636156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.796062 (E_RNA) where: Base-Base interactions energy: -1334.389 where: short stacking energy: -557.136 Base-Backbone interact. energy: -1.745 local terms energy: -604.662524 where: bonds (distance) C4'-P energy: -107.326 bonds (distance) P-C4' energy: -112.281 flat angles C4'-P-C4' energy: -121.024 flat angles P-C4'-P energy: -80.516 tors. eta vs tors. theta energy: -183.516 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1808.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.982456 (E_RNA) where: Base-Base interactions energy: -1237.321 where: short stacking energy: -519.832 Base-Backbone interact. energy: 0.232 local terms energy: -574.894258 where: bonds (distance) C4'-P energy: -103.507 bonds (distance) P-C4' energy: -109.720 flat angles C4'-P-C4' energy: -124.675 flat angles P-C4'-P energy: -76.789 tors. eta vs tors. theta energy: -160.203 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1673.882055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.882055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.620692 (E_RNA) where: Base-Base interactions energy: -1150.236 where: short stacking energy: -461.666 Base-Backbone interact. energy: -2.347 local terms energy: -525.037521 where: bonds (distance) C4'-P energy: -85.044 bonds (distance) P-C4' energy: -110.126 flat angles C4'-P-C4' energy: -116.100 flat angles P-C4'-P energy: -72.046 tors. eta vs tors. theta energy: -141.722 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1580.290134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.290134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.470846 (E_RNA) where: Base-Base interactions energy: -1091.562 where: short stacking energy: -452.688 Base-Backbone interact. energy: 2.008 local terms energy: -499.917203 where: bonds (distance) C4'-P energy: -89.420 bonds (distance) P-C4' energy: -83.827 flat angles C4'-P-C4' energy: -117.238 flat angles P-C4'-P energy: -83.869 tors. eta vs tors. theta energy: -125.563 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1504.432240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.432240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.003054 (E_RNA) where: Base-Base interactions energy: -1029.146 where: short stacking energy: -411.254 Base-Backbone interact. energy: -1.476 local terms energy: -480.381734 where: bonds (distance) C4'-P energy: -83.678 bonds (distance) P-C4' energy: -106.094 flat angles C4'-P-C4' energy: -114.897 flat angles P-C4'-P energy: -60.881 tors. eta vs tors. theta energy: -114.833 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2281.708717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.708717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.086056 (E_RNA) where: Base-Base interactions energy: -1579.150 where: short stacking energy: -646.605 Base-Backbone interact. energy: 5.225 local terms energy: -710.160351 where: bonds (distance) C4'-P energy: -121.178 bonds (distance) P-C4' energy: -134.149 flat angles C4'-P-C4' energy: -145.359 flat angles P-C4'-P energy: -96.890 tors. eta vs tors. theta energy: -212.584 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2172.310254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.310254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.885499 (E_RNA) where: Base-Base interactions energy: -1472.980 where: short stacking energy: -637.110 Base-Backbone interact. energy: -0.580 local terms energy: -701.325047 where: bonds (distance) C4'-P energy: -124.784 bonds (distance) P-C4' energy: -127.566 flat angles C4'-P-C4' energy: -138.584 flat angles P-C4'-P energy: -100.981 tors. eta vs tors. theta energy: -209.410 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2165.410594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.410594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.485669 (E_RNA) where: Base-Base interactions energy: -1509.889 where: short stacking energy: -628.081 Base-Backbone interact. energy: -1.084 local terms energy: -659.512779 where: bonds (distance) C4'-P energy: -101.903 bonds (distance) P-C4' energy: -112.183 flat angles C4'-P-C4' energy: -138.706 flat angles P-C4'-P energy: -99.836 tors. eta vs tors. theta energy: -206.886 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2078.813283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.813283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.696198 (E_RNA) where: Base-Base interactions energy: -1426.280 where: short stacking energy: -590.460 Base-Backbone interact. energy: 0.659 local terms energy: -657.075183 where: bonds (distance) C4'-P energy: -130.396 bonds (distance) P-C4' energy: -126.994 flat angles C4'-P-C4' energy: -123.251 flat angles P-C4'-P energy: -78.314 tors. eta vs tors. theta energy: -198.120 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1933.018430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.018430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.755864 (E_RNA) where: Base-Base interactions energy: -1318.021 where: short stacking energy: -516.248 Base-Backbone interact. energy: -2.135 local terms energy: -617.600264 where: bonds (distance) C4'-P energy: -127.865 bonds (distance) P-C4' energy: -102.814 flat angles C4'-P-C4' energy: -138.746 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -167.386 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1897.657171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.657171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.526629 (E_RNA) where: Base-Base interactions energy: -1309.206 where: short stacking energy: -527.495 Base-Backbone interact. energy: -2.159 local terms energy: -589.161766 where: bonds (distance) C4'-P energy: -99.183 bonds (distance) P-C4' energy: -122.219 flat angles C4'-P-C4' energy: -124.350 flat angles P-C4'-P energy: -72.514 tors. eta vs tors. theta energy: -170.897 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1770.133494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.133494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.411667 (E_RNA) where: Base-Base interactions energy: -1224.818 where: short stacking energy: -498.120 Base-Backbone interact. energy: -0.343 local terms energy: -547.250556 where: bonds (distance) C4'-P energy: -87.834 bonds (distance) P-C4' energy: -106.425 flat angles C4'-P-C4' energy: -132.129 flat angles P-C4'-P energy: -73.778 tors. eta vs tors. theta energy: -147.085 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1673.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.625552 (E_RNA) where: Base-Base interactions energy: -1144.041 where: short stacking energy: -473.758 Base-Backbone interact. energy: -2.032 local terms energy: -536.552321 where: bonds (distance) C4'-P energy: -94.321 bonds (distance) P-C4' energy: -97.621 flat angles C4'-P-C4' energy: -124.998 flat angles P-C4'-P energy: -81.576 tors. eta vs tors. theta energy: -138.037 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1606.550337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.550337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.317870 (E_RNA) where: Base-Base interactions energy: -1109.888 where: short stacking energy: -452.435 Base-Backbone interact. energy: 4.735 local terms energy: -505.165621 where: bonds (distance) C4'-P energy: -100.380 bonds (distance) P-C4' energy: -97.847 flat angles C4'-P-C4' energy: -106.185 flat angles P-C4'-P energy: -66.575 tors. eta vs tors. theta energy: -134.179 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1438.992414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.992414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.894450 (E_RNA) where: Base-Base interactions energy: -987.448 where: short stacking energy: -392.556 Base-Backbone interact. energy: 2.231 local terms energy: -462.677685 where: bonds (distance) C4'-P energy: -100.443 bonds (distance) P-C4' energy: -88.925 flat angles C4'-P-C4' energy: -98.065 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -121.905 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2282.024377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.024377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.053486 (E_RNA) where: Base-Base interactions energy: -1585.885 where: short stacking energy: -663.605 Base-Backbone interact. energy: -2.522 local terms energy: -695.646821 where: bonds (distance) C4'-P energy: -117.341 bonds (distance) P-C4' energy: -113.764 flat angles C4'-P-C4' energy: -147.115 flat angles P-C4'-P energy: -99.731 tors. eta vs tors. theta energy: -217.696 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2199.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.158403 (E_RNA) where: Base-Base interactions energy: -1514.028 where: short stacking energy: -633.690 Base-Backbone interact. energy: -3.161 local terms energy: -683.969418 where: bonds (distance) C4'-P energy: -119.865 bonds (distance) P-C4' energy: -133.774 flat angles C4'-P-C4' energy: -140.252 flat angles P-C4'-P energy: -84.561 tors. eta vs tors. theta energy: -205.517 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2154.328957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.328957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.361491 (E_RNA) where: Base-Base interactions energy: -1491.578 where: short stacking energy: -604.265 Base-Backbone interact. energy: 0.577 local terms energy: -668.361275 where: bonds (distance) C4'-P energy: -115.827 bonds (distance) P-C4' energy: -122.840 flat angles C4'-P-C4' energy: -136.986 flat angles P-C4'-P energy: -101.436 tors. eta vs tors. theta energy: -191.273 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2118.583563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.583563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.152121 (E_RNA) where: Base-Base interactions energy: -1470.181 where: short stacking energy: -613.885 Base-Backbone interact. energy: -3.479 local terms energy: -648.491711 where: bonds (distance) C4'-P energy: -104.430 bonds (distance) P-C4' energy: -119.888 flat angles C4'-P-C4' energy: -126.289 flat angles P-C4'-P energy: -103.557 tors. eta vs tors. theta energy: -194.328 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1955.427836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.427836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.724794 (E_RNA) where: Base-Base interactions energy: -1334.346 where: short stacking energy: -544.981 Base-Backbone interact. energy: -2.162 local terms energy: -625.216447 where: bonds (distance) C4'-P energy: -111.307 bonds (distance) P-C4' energy: -120.077 flat angles C4'-P-C4' energy: -130.864 flat angles P-C4'-P energy: -83.631 tors. eta vs tors. theta energy: -179.338 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1896.643346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.643346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.757698 (E_RNA) where: Base-Base interactions energy: -1315.918 where: short stacking energy: -557.576 Base-Backbone interact. energy: 1.589 local terms energy: -587.427869 where: bonds (distance) C4'-P energy: -106.727 bonds (distance) P-C4' energy: -116.135 flat angles C4'-P-C4' energy: -122.488 flat angles P-C4'-P energy: -75.407 tors. eta vs tors. theta energy: -166.670 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1719.129516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.129516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.337273 (E_RNA) where: Base-Base interactions energy: -1225.214 where: short stacking energy: -483.680 Base-Backbone interact. energy: -0.335 local terms energy: -496.788569 where: bonds (distance) C4'-P energy: -73.945 bonds (distance) P-C4' energy: -109.727 flat angles C4'-P-C4' energy: -112.963 flat angles P-C4'-P energy: -63.810 tors. eta vs tors. theta energy: -136.344 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1733.462102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.462102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.004010 (E_RNA) where: Base-Base interactions energy: -1200.935 where: short stacking energy: -455.550 Base-Backbone interact. energy: 2.434 local terms energy: -539.503080 where: bonds (distance) C4'-P energy: -97.066 bonds (distance) P-C4' energy: -92.750 flat angles C4'-P-C4' energy: -107.874 flat angles P-C4'-P energy: -89.772 tors. eta vs tors. theta energy: -152.041 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1528.672716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.672716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.379615 (E_RNA) where: Base-Base interactions energy: -1028.683 where: short stacking energy: -411.323 Base-Backbone interact. energy: -3.601 local terms energy: -502.095462 where: bonds (distance) C4'-P energy: -88.915 bonds (distance) P-C4' energy: -106.024 flat angles C4'-P-C4' energy: -110.549 flat angles P-C4'-P energy: -72.635 tors. eta vs tors. theta energy: -123.973 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1519.239307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.239307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.351129 (E_RNA) where: Base-Base interactions energy: -1079.569 where: short stacking energy: -433.038 Base-Backbone interact. energy: 2.879 local terms energy: -449.660989 where: bonds (distance) C4'-P energy: -99.607 bonds (distance) P-C4' energy: -85.853 flat angles C4'-P-C4' energy: -98.156 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -120.265 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2303.533745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.533745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.124864 (E_RNA) where: Base-Base interactions energy: -1587.661 where: short stacking energy: -671.973 Base-Backbone interact. energy: -3.099 local terms energy: -715.364936 where: bonds (distance) C4'-P energy: -131.145 bonds (distance) P-C4' energy: -123.294 flat angles C4'-P-C4' energy: -147.247 flat angles P-C4'-P energy: -93.756 tors. eta vs tors. theta energy: -219.924 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2160.442714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.442714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.277614 (E_RNA) where: Base-Base interactions energy: -1487.490 where: short stacking energy: -618.047 Base-Backbone interact. energy: -0.268 local terms energy: -675.519743 where: bonds (distance) C4'-P energy: -112.553 bonds (distance) P-C4' energy: -124.429 flat angles C4'-P-C4' energy: -145.715 flat angles P-C4'-P energy: -92.808 tors. eta vs tors. theta energy: -200.015 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2152.469942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.469942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.798584 (E_RNA) where: Base-Base interactions energy: -1493.033 where: short stacking energy: -639.305 Base-Backbone interact. energy: -3.853 local terms energy: -660.912649 where: bonds (distance) C4'-P energy: -111.973 bonds (distance) P-C4' energy: -127.966 flat angles C4'-P-C4' energy: -132.576 flat angles P-C4'-P energy: -88.147 tors. eta vs tors. theta energy: -200.250 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2115.110394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.110394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.909787 (E_RNA) where: Base-Base interactions energy: -1450.146 where: short stacking energy: -605.640 Base-Backbone interact. energy: -1.911 local terms energy: -666.853050 where: bonds (distance) C4'-P energy: -115.575 bonds (distance) P-C4' energy: -112.292 flat angles C4'-P-C4' energy: -138.011 flat angles P-C4'-P energy: -98.989 tors. eta vs tors. theta energy: -201.986 Dist. restrs. and SS energy: 3.799 (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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1951.339758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.339758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.406540 (E_RNA) where: Base-Base interactions energy: -1331.611 where: short stacking energy: -541.074 Base-Backbone interact. energy: -3.803 local terms energy: -624.991961 where: bonds (distance) C4'-P energy: -119.065 bonds (distance) P-C4' energy: -114.847 flat angles C4'-P-C4' energy: -132.677 flat angles P-C4'-P energy: -81.747 tors. eta vs tors. theta energy: -176.655 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1905.419942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.419942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.304910 (E_RNA) where: Base-Base interactions energy: -1307.527 where: short stacking energy: -565.579 Base-Backbone interact. energy: -1.429 local terms energy: -603.348170 where: bonds (distance) C4'-P energy: -94.083 bonds (distance) P-C4' energy: -115.645 flat angles C4'-P-C4' energy: -133.401 flat angles P-C4'-P energy: -91.916 tors. eta vs tors. theta energy: -168.303 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1697.727069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.727069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.928435 (E_RNA) where: Base-Base interactions energy: -1144.221 where: short stacking energy: -476.014 Base-Backbone interact. energy: 0.293 local terms energy: -556.999729 where: bonds (distance) C4'-P energy: -105.638 bonds (distance) P-C4' energy: -106.650 flat angles C4'-P-C4' energy: -121.421 flat angles P-C4'-P energy: -78.181 tors. eta vs tors. theta energy: -145.109 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1696.238649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.238649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.077140 (E_RNA) where: Base-Base interactions energy: -1168.898 where: short stacking energy: -462.332 Base-Backbone interact. energy: -3.300 local terms energy: -525.878876 where: bonds (distance) C4'-P energy: -97.362 bonds (distance) P-C4' energy: -93.906 flat angles C4'-P-C4' energy: -117.475 flat angles P-C4'-P energy: -65.457 tors. eta vs tors. theta energy: -151.679 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1583.777660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.777660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.085035 (E_RNA) where: Base-Base interactions energy: -1096.722 where: short stacking energy: -438.098 Base-Backbone interact. energy: 1.522 local terms energy: -491.885691 where: bonds (distance) C4'-P energy: -91.951 bonds (distance) P-C4' energy: -104.538 flat angles C4'-P-C4' energy: -112.652 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -126.066 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1505.720905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.720905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.003227 (E_RNA) where: Base-Base interactions energy: -1019.240 where: short stacking energy: -400.632 Base-Backbone interact. energy: -2.369 local terms energy: -488.394034 where: bonds (distance) C4'-P energy: -76.849 bonds (distance) P-C4' energy: -104.326 flat angles C4'-P-C4' energy: -123.848 flat angles P-C4'-P energy: -63.210 tors. eta vs tors. theta energy: -120.161 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2312.521395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.521395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.231797 (E_RNA) where: Base-Base interactions energy: -1586.940 where: short stacking energy: -655.750 Base-Backbone interact. energy: 0.210 local terms energy: -727.501859 where: bonds (distance) C4'-P energy: -121.357 bonds (distance) P-C4' energy: -126.152 flat angles C4'-P-C4' energy: -153.037 flat angles P-C4'-P energy: -108.928 tors. eta vs tors. theta energy: -218.027 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2200.919257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.919257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.011843 (E_RNA) where: Base-Base interactions energy: -1513.517 where: short stacking energy: -632.308 Base-Backbone interact. energy: -3.119 local terms energy: -689.375360 where: bonds (distance) C4'-P energy: -120.884 bonds (distance) P-C4' energy: -107.265 flat angles C4'-P-C4' energy: -152.913 flat angles P-C4'-P energy: -94.267 tors. eta vs tors. theta energy: -214.047 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2142.486588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.486588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.345694 (E_RNA) where: Base-Base interactions energy: -1488.360 where: short stacking energy: -614.667 Base-Backbone interact. energy: -1.843 local terms energy: -655.142909 where: bonds (distance) C4'-P energy: -113.382 bonds (distance) P-C4' energy: -111.867 flat angles C4'-P-C4' energy: -133.137 flat angles P-C4'-P energy: -97.575 tors. eta vs tors. theta energy: -199.182 Dist. restrs. and SS energy: 2.859 (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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2080.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.347874 (E_RNA) where: Base-Base interactions energy: -1433.066 where: short stacking energy: -598.068 Base-Backbone interact. energy: -4.803 local terms energy: -647.479071 where: bonds (distance) C4'-P energy: -105.958 bonds (distance) P-C4' energy: -112.080 flat angles C4'-P-C4' energy: -143.224 flat angles P-C4'-P energy: -87.599 tors. eta vs tors. theta energy: -198.619 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1951.112355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.112355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.645376 (E_RNA) where: Base-Base interactions energy: -1328.022 where: short stacking energy: -551.171 Base-Backbone interact. energy: -2.813 local terms energy: -627.810548 where: bonds (distance) C4'-P energy: -114.510 bonds (distance) P-C4' energy: -103.653 flat angles C4'-P-C4' energy: -144.389 flat angles P-C4'-P energy: -86.191 tors. eta vs tors. theta energy: -179.067 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: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1896.823734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.823734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.449645 (E_RNA) where: Base-Base interactions energy: -1298.564 where: short stacking energy: -540.603 Base-Backbone interact. energy: -4.451 local terms energy: -597.434756 where: bonds (distance) C4'-P energy: -106.496 bonds (distance) P-C4' energy: -101.606 flat angles C4'-P-C4' energy: -130.336 flat angles P-C4'-P energy: -84.883 tors. eta vs tors. theta energy: -174.113 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1775.155289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.155289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.119720 (E_RNA) where: Base-Base interactions energy: -1215.442 where: short stacking energy: -496.438 Base-Backbone interact. energy: 3.259 local terms energy: -566.936528 where: bonds (distance) C4'-P energy: -99.118 bonds (distance) P-C4' energy: -109.322 flat angles C4'-P-C4' energy: -129.008 flat angles P-C4'-P energy: -74.133 tors. eta vs tors. theta energy: -155.355 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1713.025273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.025273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.334717 (E_RNA) where: Base-Base interactions energy: -1169.850 where: short stacking energy: -477.096 Base-Backbone interact. energy: 0.040 local terms energy: -545.524963 where: bonds (distance) C4'-P energy: -104.406 bonds (distance) P-C4' energy: -98.339 flat angles C4'-P-C4' energy: -121.664 flat angles P-C4'-P energy: -73.665 tors. eta vs tors. theta energy: -147.450 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1551.804644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.804644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.384193 (E_RNA) where: Base-Base interactions energy: -1080.186 where: short stacking energy: -449.577 Base-Backbone interact. energy: 4.623 local terms energy: -478.821360 where: bonds (distance) C4'-P energy: -101.272 bonds (distance) P-C4' energy: -96.718 flat angles C4'-P-C4' energy: -101.203 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -117.424 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1497.779523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.779523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.014657 (E_RNA) where: Base-Base interactions energy: -1027.549 where: short stacking energy: -407.701 Base-Backbone interact. energy: -0.814 local terms energy: -477.651580 where: bonds (distance) C4'-P energy: -77.468 bonds (distance) P-C4' energy: -101.601 flat angles C4'-P-C4' energy: -111.826 flat angles P-C4'-P energy: -73.020 tors. eta vs tors. theta energy: -113.736 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2297.876079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.876079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.582161 (E_RNA) where: Base-Base interactions energy: -1582.078 where: short stacking energy: -648.518 Base-Backbone interact. energy: -0.270 local terms energy: -717.233929 where: bonds (distance) C4'-P energy: -129.601 bonds (distance) P-C4' energy: -127.773 flat angles C4'-P-C4' energy: -147.997 flat angles P-C4'-P energy: -98.732 tors. eta vs tors. theta energy: -213.131 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2198.785445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.785445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.907432 (E_RNA) where: Base-Base interactions energy: -1507.246 where: short stacking energy: -645.032 Base-Backbone interact. energy: 2.322 local terms energy: -697.984182 where: bonds (distance) C4'-P energy: -127.856 bonds (distance) P-C4' energy: -122.486 flat angles C4'-P-C4' energy: -140.473 flat angles P-C4'-P energy: -95.409 tors. eta vs tors. theta energy: -211.760 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2133.277886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.277886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.025822 (E_RNA) where: Base-Base interactions energy: -1488.740 where: short stacking energy: -640.792 Base-Backbone interact. energy: -2.276 local terms energy: -649.009222 where: bonds (distance) C4'-P energy: -108.010 bonds (distance) P-C4' energy: -119.731 flat angles C4'-P-C4' energy: -137.202 flat angles P-C4'-P energy: -85.097 tors. eta vs tors. theta energy: -198.969 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2099.253045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.253045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.265745 (E_RNA) where: Base-Base interactions energy: -1447.109 where: short stacking energy: -618.496 Base-Backbone interact. energy: 0.905 local terms energy: -656.061966 where: bonds (distance) C4'-P energy: -121.742 bonds (distance) P-C4' energy: -101.399 flat angles C4'-P-C4' energy: -142.084 flat angles P-C4'-P energy: -89.740 tors. eta vs tors. theta energy: -201.097 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1969.163344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.163344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.246731 (E_RNA) where: Base-Base interactions energy: -1363.298 where: short stacking energy: -588.169 Base-Backbone interact. energy: -1.808 local terms energy: -607.140535 where: bonds (distance) C4'-P energy: -99.449 bonds (distance) P-C4' energy: -105.364 flat angles C4'-P-C4' energy: -137.173 flat angles P-C4'-P energy: -86.073 tors. eta vs tors. theta energy: -179.081 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1896.104455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.104455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.649205 (E_RNA) where: Base-Base interactions energy: -1333.825 where: short stacking energy: -569.390 Base-Backbone interact. energy: -0.147 local terms energy: -564.677180 where: bonds (distance) C4'-P energy: -90.491 bonds (distance) P-C4' energy: -96.363 flat angles C4'-P-C4' energy: -121.206 flat angles P-C4'-P energy: -81.343 tors. eta vs tors. theta energy: -175.273 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1708.865467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.865467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.542069 (E_RNA) where: Base-Base interactions energy: -1189.101 where: short stacking energy: -501.549 Base-Backbone interact. energy: -1.187 local terms energy: -521.253947 where: bonds (distance) C4'-P energy: -102.438 bonds (distance) P-C4' energy: -88.295 flat angles C4'-P-C4' energy: -114.702 flat angles P-C4'-P energy: -70.550 tors. eta vs tors. theta energy: -145.270 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1749.146066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.146066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.333518 (E_RNA) where: Base-Base interactions energy: -1213.873 where: short stacking energy: -481.502 Base-Backbone interact. energy: -2.072 local terms energy: -536.388271 where: bonds (distance) C4'-P energy: -99.127 bonds (distance) P-C4' energy: -98.226 flat angles C4'-P-C4' energy: -119.540 flat angles P-C4'-P energy: -68.448 tors. eta vs tors. theta energy: -151.047 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1616.115845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.115845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.130706 (E_RNA) where: Base-Base interactions energy: -1083.571 where: short stacking energy: -443.729 Base-Backbone interact. energy: 6.671 local terms energy: -543.230751 where: bonds (distance) C4'-P energy: -103.448 bonds (distance) P-C4' energy: -95.289 flat angles C4'-P-C4' energy: -117.676 flat angles P-C4'-P energy: -83.295 tors. eta vs tors. theta energy: -143.522 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1521.311651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.311651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.068041 (E_RNA) where: Base-Base interactions energy: -1032.391 where: short stacking energy: -439.404 Base-Backbone interact. energy: 1.120 local terms energy: -495.797324 where: bonds (distance) C4'-P energy: -99.043 bonds (distance) P-C4' energy: -95.845 flat angles C4'-P-C4' energy: -111.681 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -132.649 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2289.488374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.488374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.891774 (E_RNA) where: Base-Base interactions energy: -1605.539 where: short stacking energy: -659.155 Base-Backbone interact. energy: -2.969 local terms energy: -682.383561 where: bonds (distance) C4'-P energy: -116.972 bonds (distance) P-C4' energy: -109.001 flat angles C4'-P-C4' energy: -144.402 flat angles P-C4'-P energy: -97.812 tors. eta vs tors. theta energy: -214.196 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2186.227993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.227993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.893776 (E_RNA) where: Base-Base interactions energy: -1497.385 where: short stacking energy: -629.755 Base-Backbone interact. energy: -2.634 local terms energy: -688.874697 where: bonds (distance) C4'-P energy: -111.381 bonds (distance) P-C4' energy: -122.858 flat angles C4'-P-C4' energy: -143.618 flat angles P-C4'-P energy: -100.987 tors. eta vs tors. theta energy: -210.031 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2135.060479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.060479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.291429 (E_RNA) where: Base-Base interactions energy: -1485.693 where: short stacking energy: -631.614 Base-Backbone interact. energy: -2.735 local terms energy: -650.863937 where: bonds (distance) C4'-P energy: -116.929 bonds (distance) P-C4' energy: -109.894 flat angles C4'-P-C4' energy: -127.691 flat angles P-C4'-P energy: -101.487 tors. eta vs tors. theta energy: -194.862 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2108.337741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.337741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.170720 (E_RNA) where: Base-Base interactions energy: -1464.093 where: short stacking energy: -633.231 Base-Backbone interact. energy: -2.143 local terms energy: -644.934679 where: bonds (distance) C4'-P energy: -109.764 bonds (distance) P-C4' energy: -113.062 flat angles C4'-P-C4' energy: -129.890 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -203.973 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1956.318891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.318891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.389567 (E_RNA) where: Base-Base interactions energy: -1354.929 where: short stacking energy: -563.126 Base-Backbone interact. energy: -3.722 local terms energy: -603.739360 where: bonds (distance) C4'-P energy: -111.033 bonds (distance) P-C4' energy: -106.732 flat angles C4'-P-C4' energy: -118.425 flat angles P-C4'-P energy: -85.793 tors. eta vs tors. theta energy: -181.757 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1904.302518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.302518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.628427 (E_RNA) where: Base-Base interactions energy: -1321.323 where: short stacking energy: -552.803 Base-Backbone interact. energy: -1.268 local terms energy: -588.037518 where: bonds (distance) C4'-P energy: -112.874 bonds (distance) P-C4' energy: -98.077 flat angles C4'-P-C4' energy: -129.277 flat angles P-C4'-P energy: -75.836 tors. eta vs tors. theta energy: -171.973 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1686.930427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.930427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.840158 (E_RNA) where: Base-Base interactions energy: -1139.584 where: short stacking energy: -459.394 Base-Backbone interact. energy: -4.568 local terms energy: -546.688575 where: bonds (distance) C4'-P energy: -120.460 bonds (distance) P-C4' energy: -105.973 flat angles C4'-P-C4' energy: -110.293 flat angles P-C4'-P energy: -75.431 tors. eta vs tors. theta energy: -134.531 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1728.412114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.412114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.639647 (E_RNA) where: Base-Base interactions energy: -1181.760 where: short stacking energy: -464.093 Base-Backbone interact. energy: -2.587 local terms energy: -548.292868 where: bonds (distance) C4'-P energy: -101.368 bonds (distance) P-C4' energy: -120.313 flat angles C4'-P-C4' energy: -129.411 flat angles P-C4'-P energy: -69.990 tors. eta vs tors. theta energy: -127.211 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1628.181431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.181431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.686931 (E_RNA) where: Base-Base interactions energy: -1120.929 where: short stacking energy: -450.439 Base-Backbone interact. energy: -0.426 local terms energy: -511.332788 where: bonds (distance) C4'-P energy: -113.281 bonds (distance) P-C4' energy: -96.304 flat angles C4'-P-C4' energy: -108.682 flat angles P-C4'-P energy: -61.974 tors. eta vs tors. theta energy: -131.091 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1512.579123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.579123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.232194 (E_RNA) where: Base-Base interactions energy: -1018.900 where: short stacking energy: -428.443 Base-Backbone interact. energy: 0.053 local terms energy: -495.385535 where: bonds (distance) C4'-P energy: -99.824 bonds (distance) P-C4' energy: -98.496 flat angles C4'-P-C4' energy: -114.010 flat angles P-C4'-P energy: -54.583 tors. eta vs tors. theta energy: -128.472 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2273.480597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.480597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.549405 (E_RNA) where: Base-Base interactions energy: -1591.852 where: short stacking energy: -645.773 Base-Backbone interact. energy: -1.062 local terms energy: -682.635566 where: bonds (distance) C4'-P energy: -113.098 bonds (distance) P-C4' energy: -128.011 flat angles C4'-P-C4' energy: -133.527 flat angles P-C4'-P energy: -101.683 tors. eta vs tors. theta energy: -206.317 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2172.119706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.119706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.632637 (E_RNA) where: Base-Base interactions energy: -1484.611 where: short stacking energy: -638.485 Base-Backbone interact. energy: -2.138 local terms energy: -686.883811 where: bonds (distance) C4'-P energy: -127.905 bonds (distance) P-C4' energy: -115.561 flat angles C4'-P-C4' energy: -139.287 flat angles P-C4'-P energy: -98.841 tors. eta vs tors. theta energy: -205.290 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2156.775156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.775156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.116778 (E_RNA) where: Base-Base interactions energy: -1495.506 where: short stacking energy: -638.450 Base-Backbone interact. energy: -0.625 local terms energy: -664.985495 where: bonds (distance) C4'-P energy: -110.690 bonds (distance) P-C4' energy: -118.652 flat angles C4'-P-C4' energy: -148.105 flat angles P-C4'-P energy: -85.468 tors. eta vs tors. theta energy: -202.071 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2088.018154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.018154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.714303 (E_RNA) where: Base-Base interactions energy: -1459.136 where: short stacking energy: -611.897 Base-Backbone interact. energy: -1.644 local terms energy: -633.933976 where: bonds (distance) C4'-P energy: -98.913 bonds (distance) P-C4' energy: -117.901 flat angles C4'-P-C4' energy: -137.873 flat angles P-C4'-P energy: -91.940 tors. eta vs tors. theta energy: -187.307 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1922.912015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.912015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.545823 (E_RNA) where: Base-Base interactions energy: -1313.535 where: short stacking energy: -563.146 Base-Backbone interact. energy: 0.570 local terms energy: -616.580663 where: bonds (distance) C4'-P energy: -110.849 bonds (distance) P-C4' energy: -114.553 flat angles C4'-P-C4' energy: -123.468 flat angles P-C4'-P energy: -91.517 tors. eta vs tors. theta energy: -176.194 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1893.246225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.246225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.763068 (E_RNA) where: Base-Base interactions energy: -1314.029 where: short stacking energy: -549.663 Base-Backbone interact. energy: -2.173 local terms energy: -582.561557 where: bonds (distance) C4'-P energy: -109.045 bonds (distance) P-C4' energy: -105.315 flat angles C4'-P-C4' energy: -131.617 flat angles P-C4'-P energy: -57.334 tors. eta vs tors. theta energy: -179.251 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1772.632853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.632853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.454215 (E_RNA) where: Base-Base interactions energy: -1214.389 where: short stacking energy: -503.528 Base-Backbone interact. energy: 1.300 local terms energy: -562.365105 where: bonds (distance) C4'-P energy: -83.076 bonds (distance) P-C4' energy: -109.931 flat angles C4'-P-C4' energy: -131.337 flat angles P-C4'-P energy: -83.328 tors. eta vs tors. theta energy: -154.693 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1631.520451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.520451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.775116 (E_RNA) where: Base-Base interactions energy: -1106.029 where: short stacking energy: -459.688 Base-Backbone interact. energy: 3.069 local terms energy: -535.814441 where: bonds (distance) C4'-P energy: -101.816 bonds (distance) P-C4' energy: -104.503 flat angles C4'-P-C4' energy: -117.900 flat angles P-C4'-P energy: -78.470 tors. eta vs tors. theta energy: -133.125 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1612.369133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.369133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.594005 (E_RNA) where: Base-Base interactions energy: -1105.345 where: short stacking energy: -468.685 Base-Backbone interact. energy: 0.186 local terms energy: -509.435610 where: bonds (distance) C4'-P energy: -98.222 bonds (distance) P-C4' energy: -88.590 flat angles C4'-P-C4' energy: -129.014 flat angles P-C4'-P energy: -71.904 tors. eta vs tors. theta energy: -121.706 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1556.811890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.811890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.465647 (E_RNA) where: Base-Base interactions energy: -1090.489 where: short stacking energy: -472.078 Base-Backbone interact. energy: -0.067 local terms energy: -471.908808 where: bonds (distance) C4'-P energy: -80.866 bonds (distance) P-C4' energy: -101.020 flat angles C4'-P-C4' energy: -111.570 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -131.139 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2294.543509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.543509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.855306 (E_RNA) where: Base-Base interactions energy: -1607.700 where: short stacking energy: -659.294 Base-Backbone interact. energy: -3.640 local terms energy: -684.515579 where: bonds (distance) C4'-P energy: -114.927 bonds (distance) P-C4' energy: -132.619 flat angles C4'-P-C4' energy: -136.684 flat angles P-C4'-P energy: -87.993 tors. eta vs tors. theta energy: -212.292 Dist. restrs. and SS energy: 1.312 (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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2169.416859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.416859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.766477 (E_RNA) where: Base-Base interactions energy: -1495.421 where: short stacking energy: -622.622 Base-Backbone interact. energy: 0.963 local terms energy: -677.309105 where: bonds (distance) C4'-P energy: -120.728 bonds (distance) P-C4' energy: -131.557 flat angles C4'-P-C4' energy: -138.278 flat angles P-C4'-P energy: -90.800 tors. eta vs tors. theta energy: -195.946 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2155.632480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.632480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.043958 (E_RNA) where: Base-Base interactions energy: -1486.428 where: short stacking energy: -627.412 Base-Backbone interact. energy: -2.361 local terms energy: -672.255358 where: bonds (distance) C4'-P energy: -114.741 bonds (distance) P-C4' energy: -108.695 flat angles C4'-P-C4' energy: -145.994 flat angles P-C4'-P energy: -91.747 tors. eta vs tors. theta energy: -211.079 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2083.296069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.296069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.325180 (E_RNA) where: Base-Base interactions energy: -1426.538 where: short stacking energy: -597.983 Base-Backbone interact. energy: -2.180 local terms energy: -660.607195 where: bonds (distance) C4'-P energy: -120.305 bonds (distance) P-C4' energy: -115.701 flat angles C4'-P-C4' energy: -133.729 flat angles P-C4'-P energy: -95.816 tors. eta vs tors. theta energy: -195.055 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1949.444242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.444242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.597907 (E_RNA) where: Base-Base interactions energy: -1355.701 where: short stacking energy: -566.995 Base-Backbone interact. energy: -0.597 local terms energy: -595.299344 where: bonds (distance) C4'-P energy: -107.273 bonds (distance) P-C4' energy: -104.562 flat angles C4'-P-C4' energy: -125.406 flat angles P-C4'-P energy: -80.520 tors. eta vs tors. theta energy: -177.537 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1914.204593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.204593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.207734 (E_RNA) where: Base-Base interactions energy: -1308.903 where: short stacking energy: -562.893 Base-Backbone interact. energy: -2.770 local terms energy: -607.534974 where: bonds (distance) C4'-P energy: -107.953 bonds (distance) P-C4' energy: -104.602 flat angles C4'-P-C4' energy: -131.108 flat angles P-C4'-P energy: -84.307 tors. eta vs tors. theta energy: -179.565 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1751.204644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.204644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.396319 (E_RNA) where: Base-Base interactions energy: -1195.559 where: short stacking energy: -488.900 Base-Backbone interact. energy: -0.764 local terms energy: -559.073573 where: bonds (distance) C4'-P energy: -96.595 bonds (distance) P-C4' energy: -117.490 flat angles C4'-P-C4' energy: -112.497 flat angles P-C4'-P energy: -78.510 tors. eta vs tors. theta energy: -153.983 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1632.327678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.327678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.586156 (E_RNA) where: Base-Base interactions energy: -1106.523 where: short stacking energy: -477.214 Base-Backbone interact. energy: -0.927 local terms energy: -529.136254 where: bonds (distance) C4'-P energy: -101.118 bonds (distance) P-C4' energy: -104.717 flat angles C4'-P-C4' energy: -114.360 flat angles P-C4'-P energy: -68.306 tors. eta vs tors. theta energy: -140.635 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1572.843706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.843706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.345933 (E_RNA) where: Base-Base interactions energy: -1071.952 where: short stacking energy: -456.245 Base-Backbone interact. energy: -0.205 local terms energy: -505.189559 where: bonds (distance) C4'-P energy: -93.359 bonds (distance) P-C4' energy: -91.978 flat angles C4'-P-C4' energy: -109.938 flat angles P-C4'-P energy: -73.236 tors. eta vs tors. theta energy: -136.679 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1530.969666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.969666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.275991 (E_RNA) where: Base-Base interactions energy: -1032.292 where: short stacking energy: -430.726 Base-Backbone interact. energy: -3.839 local terms energy: -498.145217 where: bonds (distance) C4'-P energy: -97.997 bonds (distance) P-C4' energy: -93.852 flat angles C4'-P-C4' energy: -96.249 flat angles P-C4'-P energy: -88.526 tors. eta vs tors. theta energy: -121.520 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2288.649867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.649867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.119047 (E_RNA) where: Base-Base interactions energy: -1592.692 where: short stacking energy: -657.381 Base-Backbone interact. energy: -2.774 local terms energy: -694.653191 where: bonds (distance) C4'-P energy: -112.120 bonds (distance) P-C4' energy: -120.589 flat angles C4'-P-C4' energy: -136.191 flat angles P-C4'-P energy: -106.528 tors. eta vs tors. theta energy: -219.225 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2183.796754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.796754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.444372 (E_RNA) where: Base-Base interactions energy: -1521.856 where: short stacking energy: -636.078 Base-Backbone interact. energy: -2.886 local terms energy: -660.701497 where: bonds (distance) C4'-P energy: -100.327 bonds (distance) P-C4' energy: -116.933 flat angles C4'-P-C4' energy: -144.134 flat angles P-C4'-P energy: -92.056 tors. eta vs tors. theta energy: -207.251 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2164.180582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.180582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.857621 (E_RNA) where: Base-Base interactions energy: -1499.849 where: short stacking energy: -643.166 Base-Backbone interact. energy: 4.873 local terms energy: -671.881638 where: bonds (distance) C4'-P energy: -117.261 bonds (distance) P-C4' energy: -112.278 flat angles C4'-P-C4' energy: -139.401 flat angles P-C4'-P energy: -99.181 tors. eta vs tors. theta energy: -203.761 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2096.116863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.116863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.726931 (E_RNA) where: Base-Base interactions energy: -1460.082 where: short stacking energy: -612.333 Base-Backbone interact. energy: -1.919 local terms energy: -639.726728 where: bonds (distance) C4'-P energy: -100.374 bonds (distance) P-C4' energy: -125.463 flat angles C4'-P-C4' energy: -139.464 flat angles P-C4'-P energy: -78.660 tors. eta vs tors. theta energy: -195.766 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1997.319078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.319078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.304303 (E_RNA) where: Base-Base interactions energy: -1378.193 where: short stacking energy: -567.623 Base-Backbone interact. energy: -5.232 local terms energy: -618.879128 where: bonds (distance) C4'-P energy: -107.634 bonds (distance) P-C4' energy: -112.924 flat angles C4'-P-C4' energy: -125.711 flat angles P-C4'-P energy: -88.915 tors. eta vs tors. theta energy: -183.695 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1904.004691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.004691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.398062 (E_RNA) where: Base-Base interactions energy: -1307.540 where: short stacking energy: -542.766 Base-Backbone interact. energy: -2.686 local terms energy: -599.172426 where: bonds (distance) C4'-P energy: -107.590 bonds (distance) P-C4' energy: -114.812 flat angles C4'-P-C4' energy: -122.059 flat angles P-C4'-P energy: -79.110 tors. eta vs tors. theta energy: -175.601 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1770.587852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.587852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.993405 (E_RNA) where: Base-Base interactions energy: -1227.879 where: short stacking energy: -493.673 Base-Backbone interact. energy: -3.766 local terms energy: -541.348161 where: bonds (distance) C4'-P energy: -96.713 bonds (distance) P-C4' energy: -108.521 flat angles C4'-P-C4' energy: -109.698 flat angles P-C4'-P energy: -71.150 tors. eta vs tors. theta energy: -155.266 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1692.154658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.154658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.593709 (E_RNA) where: Base-Base interactions energy: -1153.211 where: short stacking energy: -493.821 Base-Backbone interact. energy: -1.221 local terms energy: -541.161264 where: bonds (distance) C4'-P energy: -102.372 bonds (distance) P-C4' energy: -102.346 flat angles C4'-P-C4' energy: -120.053 flat angles P-C4'-P energy: -72.854 tors. eta vs tors. theta energy: -143.537 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1650.279055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.279055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.005123 (E_RNA) where: Base-Base interactions energy: -1147.417 where: short stacking energy: -495.580 Base-Backbone interact. energy: 2.246 local terms energy: -509.833873 where: bonds (distance) C4'-P energy: -95.138 bonds (distance) P-C4' energy: -90.910 flat angles C4'-P-C4' energy: -111.963 flat angles P-C4'-P energy: -72.395 tors. eta vs tors. theta energy: -139.428 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1562.231860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.231860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.864897 (E_RNA) where: Base-Base interactions energy: -1082.427 where: short stacking energy: -423.755 Base-Backbone interact. energy: -2.344 local terms energy: -479.094134 where: bonds (distance) C4'-P energy: -98.387 bonds (distance) P-C4' energy: -96.566 flat angles C4'-P-C4' energy: -104.355 flat angles P-C4'-P energy: -67.287 tors. eta vs tors. theta energy: -112.500 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2307.404189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.404189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.031088 (E_RNA) where: Base-Base interactions energy: -1594.693 where: short stacking energy: -661.699 Base-Backbone interact. energy: 0.452 local terms energy: -714.790471 where: bonds (distance) C4'-P energy: -125.643 bonds (distance) P-C4' energy: -119.954 flat angles C4'-P-C4' energy: -146.144 flat angles P-C4'-P energy: -113.418 tors. eta vs tors. theta energy: -209.632 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2187.547453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.547453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.912058 (E_RNA) where: Base-Base interactions energy: -1496.395 where: short stacking energy: -636.965 Base-Backbone interact. energy: -0.799 local terms energy: -692.718593 where: bonds (distance) C4'-P energy: -120.853 bonds (distance) P-C4' energy: -128.892 flat angles C4'-P-C4' energy: -144.226 flat angles P-C4'-P energy: -88.956 tors. eta vs tors. theta energy: -209.791 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2127.343250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.343250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.363596 (E_RNA) where: Base-Base interactions energy: -1492.424 where: short stacking energy: -625.446 Base-Backbone interact. energy: 3.903 local terms energy: -642.843376 where: bonds (distance) C4'-P energy: -112.467 bonds (distance) P-C4' energy: -112.768 flat angles C4'-P-C4' energy: -133.767 flat angles P-C4'-P energy: -94.734 tors. eta vs tors. theta energy: -189.107 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2094.387635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.387635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.600545 (E_RNA) where: Base-Base interactions energy: -1439.772 where: short stacking energy: -593.539 Base-Backbone interact. energy: 2.868 local terms energy: -661.696563 where: bonds (distance) C4'-P energy: -123.878 bonds (distance) P-C4' energy: -104.421 flat angles C4'-P-C4' energy: -136.513 flat angles P-C4'-P energy: -98.551 tors. eta vs tors. theta energy: -198.334 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1970.331182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.331182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.344705 (E_RNA) where: Base-Base interactions energy: -1354.823 where: short stacking energy: -570.229 Base-Backbone interact. energy: -1.389 local terms energy: -619.132280 where: bonds (distance) C4'-P energy: -108.973 bonds (distance) P-C4' energy: -115.792 flat angles C4'-P-C4' energy: -127.667 flat angles P-C4'-P energy: -73.903 tors. eta vs tors. theta energy: -192.796 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1895.035316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.035316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.181641 (E_RNA) where: Base-Base interactions energy: -1315.071 where: short stacking energy: -552.375 Base-Backbone interact. energy: -1.216 local terms energy: -582.894689 where: bonds (distance) C4'-P energy: -110.407 bonds (distance) P-C4' energy: -116.926 flat angles C4'-P-C4' energy: -130.246 flat angles P-C4'-P energy: -64.685 tors. eta vs tors. theta energy: -160.630 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1795.925852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.925852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.218770 (E_RNA) where: Base-Base interactions energy: -1220.977 where: short stacking energy: -497.796 Base-Backbone interact. energy: -2.354 local terms energy: -577.887875 where: bonds (distance) C4'-P energy: -104.848 bonds (distance) P-C4' energy: -113.051 flat angles C4'-P-C4' energy: -114.219 flat angles P-C4'-P energy: -90.655 tors. eta vs tors. theta energy: -155.115 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1687.187856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.187856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.575087 (E_RNA) where: Base-Base interactions energy: -1184.190 where: short stacking energy: -478.074 Base-Backbone interact. energy: 1.170 local terms energy: -506.555632 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -100.853 flat angles C4'-P-C4' energy: -116.746 flat angles P-C4'-P energy: -58.602 tors. eta vs tors. theta energy: -150.510 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1606.643640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.643640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.340745 (E_RNA) where: Base-Base interactions energy: -1099.848 where: short stacking energy: -455.374 Base-Backbone interact. energy: 2.046 local terms energy: -510.539457 where: bonds (distance) C4'-P energy: -100.891 bonds (distance) P-C4' energy: -88.191 flat angles C4'-P-C4' energy: -111.812 flat angles P-C4'-P energy: -71.252 tors. eta vs tors. theta energy: -138.393 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1549.197453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.197453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.297726 (E_RNA) where: Base-Base interactions energy: -1080.169 where: short stacking energy: -428.240 Base-Backbone interact. energy: 0.824 local terms energy: -475.952511 where: bonds (distance) C4'-P energy: -96.457 bonds (distance) P-C4' energy: -78.431 flat angles C4'-P-C4' energy: -107.800 flat angles P-C4'-P energy: -68.512 tors. eta vs tors. theta energy: -124.753 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2302.647143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.647143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.098800 (E_RNA) where: Base-Base interactions energy: -1599.655 where: short stacking energy: -644.346 Base-Backbone interact. energy: -3.707 local terms energy: -700.736852 where: bonds (distance) C4'-P energy: -120.116 bonds (distance) P-C4' energy: -130.208 flat angles C4'-P-C4' energy: -144.479 flat angles P-C4'-P energy: -100.552 tors. eta vs tors. theta energy: -205.383 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2159.646645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.646645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.488843 (E_RNA) where: Base-Base interactions energy: -1473.172 where: short stacking energy: -630.766 Base-Backbone interact. energy: 0.347 local terms energy: -689.663911 where: bonds (distance) C4'-P energy: -119.939 bonds (distance) P-C4' energy: -115.668 flat angles C4'-P-C4' energy: -142.071 flat angles P-C4'-P energy: -103.348 tors. eta vs tors. theta energy: -208.637 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2140.571776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.571776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.520858 (E_RNA) where: Base-Base interactions energy: -1465.232 where: short stacking energy: -605.746 Base-Backbone interact. energy: -1.163 local terms energy: -679.125227 where: bonds (distance) C4'-P energy: -110.446 bonds (distance) P-C4' energy: -120.827 flat angles C4'-P-C4' energy: -145.972 flat angles P-C4'-P energy: -100.639 tors. eta vs tors. theta energy: -201.241 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2097.663193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.663193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.458853 (E_RNA) where: Base-Base interactions energy: -1470.353 where: short stacking energy: -618.967 Base-Backbone interact. energy: -0.352 local terms energy: -629.754150 where: bonds (distance) C4'-P energy: -108.527 bonds (distance) P-C4' energy: -106.224 flat angles C4'-P-C4' energy: -129.791 flat angles P-C4'-P energy: -87.797 tors. eta vs tors. theta energy: -197.416 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1974.501539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.501539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.927403 (E_RNA) where: Base-Base interactions energy: -1353.495 where: short stacking energy: -551.206 Base-Backbone interact. energy: -1.766 local terms energy: -621.667004 where: bonds (distance) C4'-P energy: -108.283 bonds (distance) P-C4' energy: -108.094 flat angles C4'-P-C4' energy: -131.209 flat angles P-C4'-P energy: -81.622 tors. eta vs tors. theta energy: -192.458 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1821.847513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.847513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.271199 (E_RNA) where: Base-Base interactions energy: -1253.674 where: short stacking energy: -522.783 Base-Backbone interact. energy: 0.037 local terms energy: -572.633643 where: bonds (distance) C4'-P energy: -111.516 bonds (distance) P-C4' energy: -111.163 flat angles C4'-P-C4' energy: -121.931 flat angles P-C4'-P energy: -64.455 tors. eta vs tors. theta energy: -163.568 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1806.291724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.291724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.177422 (E_RNA) where: Base-Base interactions energy: -1253.144 where: short stacking energy: -511.266 Base-Backbone interact. energy: -0.667 local terms energy: -556.365983 where: bonds (distance) C4'-P energy: -98.668 bonds (distance) P-C4' energy: -98.610 flat angles C4'-P-C4' energy: -120.540 flat angles P-C4'-P energy: -72.240 tors. eta vs tors. theta energy: -166.308 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1683.676938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.676938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.517370 (E_RNA) where: Base-Base interactions energy: -1143.908 where: short stacking energy: -479.637 Base-Backbone interact. energy: 1.147 local terms energy: -545.756538 where: bonds (distance) C4'-P energy: -114.032 bonds (distance) P-C4' energy: -96.684 flat angles C4'-P-C4' energy: -120.266 flat angles P-C4'-P energy: -76.067 tors. eta vs tors. theta energy: -138.707 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1577.682079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.682079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.743302 (E_RNA) where: Base-Base interactions energy: -1086.732 where: short stacking energy: -444.935 Base-Backbone interact. energy: 1.681 local terms energy: -499.691952 where: bonds (distance) C4'-P energy: -81.684 bonds (distance) P-C4' energy: -97.010 flat angles C4'-P-C4' energy: -120.843 flat angles P-C4'-P energy: -70.327 tors. eta vs tors. theta energy: -129.828 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1515.422219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.422219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.289016 (E_RNA) where: Base-Base interactions energy: -1044.572 where: short stacking energy: -425.406 Base-Backbone interact. energy: 1.990 local terms energy: -476.707000 where: bonds (distance) C4'-P energy: -94.423 bonds (distance) P-C4' energy: -81.435 flat angles C4'-P-C4' energy: -103.384 flat angles P-C4'-P energy: -70.110 tors. eta vs tors. theta energy: -127.356 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2285.851824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.851824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.667602 (E_RNA) where: Base-Base interactions energy: -1573.774 where: short stacking energy: -648.946 Base-Backbone interact. energy: -2.148 local terms energy: -712.744929 where: bonds (distance) C4'-P energy: -124.082 bonds (distance) P-C4' energy: -119.000 flat angles C4'-P-C4' energy: -141.278 flat angles P-C4'-P energy: -110.654 tors. eta vs tors. theta energy: -217.731 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2181.406032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.406032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.678579 (E_RNA) where: Base-Base interactions energy: -1514.644 where: short stacking energy: -630.307 Base-Backbone interact. energy: -1.008 local terms energy: -669.026423 where: bonds (distance) C4'-P energy: -110.876 bonds (distance) P-C4' energy: -112.602 flat angles C4'-P-C4' energy: -143.904 flat angles P-C4'-P energy: -100.695 tors. eta vs tors. theta energy: -200.948 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2100.999861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.999861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.492123 (E_RNA) where: Base-Base interactions energy: -1449.389 where: short stacking energy: -612.340 Base-Backbone interact. energy: -0.798 local terms energy: -652.304621 where: bonds (distance) C4'-P energy: -105.731 bonds (distance) P-C4' energy: -115.815 flat angles C4'-P-C4' energy: -134.942 flat angles P-C4'-P energy: -85.784 tors. eta vs tors. theta energy: -210.032 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2074.665097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.665097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.310981 (E_RNA) where: Base-Base interactions energy: -1406.401 where: short stacking energy: -587.318 Base-Backbone interact. energy: 2.773 local terms energy: -674.682863 where: bonds (distance) C4'-P energy: -119.959 bonds (distance) P-C4' energy: -125.848 flat angles C4'-P-C4' energy: -134.519 flat angles P-C4'-P energy: -97.124 tors. eta vs tors. theta energy: -197.233 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1961.667499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.667499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.691739 (E_RNA) where: Base-Base interactions energy: -1361.920 where: short stacking energy: -549.626 Base-Backbone interact. energy: 5.167 local terms energy: -610.939429 where: bonds (distance) C4'-P energy: -106.327 bonds (distance) P-C4' energy: -127.821 flat angles C4'-P-C4' energy: -119.211 flat angles P-C4'-P energy: -79.732 tors. eta vs tors. theta energy: -177.848 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1895.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.600355 (E_RNA) where: Base-Base interactions energy: -1318.118 where: short stacking energy: -522.917 Base-Backbone interact. energy: -1.716 local terms energy: -579.766211 where: bonds (distance) C4'-P energy: -99.011 bonds (distance) P-C4' energy: -120.233 flat angles C4'-P-C4' energy: -127.232 flat angles P-C4'-P energy: -58.931 tors. eta vs tors. theta energy: -174.359 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1771.757379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.757379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.157252 (E_RNA) where: Base-Base interactions energy: -1221.040 where: short stacking energy: -491.846 Base-Backbone interact. energy: 3.008 local terms energy: -565.124970 where: bonds (distance) C4'-P energy: -99.425 bonds (distance) P-C4' energy: -100.935 flat angles C4'-P-C4' energy: -132.163 flat angles P-C4'-P energy: -81.927 tors. eta vs tors. theta energy: -150.674 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1656.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.584886 (E_RNA) where: Base-Base interactions energy: -1155.457 where: short stacking energy: -471.215 Base-Backbone interact. energy: 2.507 local terms energy: -508.634960 where: bonds (distance) C4'-P energy: -89.156 bonds (distance) P-C4' energy: -105.194 flat angles C4'-P-C4' energy: -110.716 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -137.809 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1591.043678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.167700 (E_RNA) where: Base-Base interactions energy: -1069.234 where: short stacking energy: -430.885 Base-Backbone interact. energy: -3.796 local terms energy: -520.137389 where: bonds (distance) C4'-P energy: -99.187 bonds (distance) P-C4' energy: -120.643 flat angles C4'-P-C4' energy: -110.649 flat angles P-C4'-P energy: -56.340 tors. eta vs tors. theta energy: -133.318 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1531.761168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.761168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.816173 (E_RNA) where: Base-Base interactions energy: -1057.461 where: short stacking energy: -448.999 Base-Backbone interact. energy: 1.454 local terms energy: -479.809767 where: bonds (distance) C4'-P energy: -105.333 bonds (distance) P-C4' energy: -106.932 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -51.912 tors. eta vs tors. theta energy: -128.985 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2312.660508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.660508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.641556 (E_RNA) where: Base-Base interactions energy: -1590.375 where: short stacking energy: -652.792 Base-Backbone interact. energy: -1.463 local terms energy: -722.802860 where: bonds (distance) C4'-P energy: -129.667 bonds (distance) P-C4' energy: -121.955 flat angles C4'-P-C4' energy: -150.098 flat angles P-C4'-P energy: -103.437 tors. eta vs tors. theta energy: -217.646 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2199.286100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.286100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.624392 (E_RNA) where: Base-Base interactions energy: -1527.768 where: short stacking energy: -625.981 Base-Backbone interact. energy: -4.787 local terms energy: -672.068518 where: bonds (distance) C4'-P energy: -122.567 bonds (distance) P-C4' energy: -114.849 flat angles C4'-P-C4' energy: -147.691 flat angles P-C4'-P energy: -87.227 tors. eta vs tors. theta energy: -199.734 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2148.985541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.985541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.543474 (E_RNA) where: Base-Base interactions energy: -1464.668 where: short stacking energy: -606.370 Base-Backbone interact. energy: -2.266 local terms energy: -683.608833 where: bonds (distance) C4'-P energy: -117.592 bonds (distance) P-C4' energy: -131.726 flat angles C4'-P-C4' energy: -136.435 flat angles P-C4'-P energy: -102.912 tors. eta vs tors. theta energy: -194.943 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2047.737515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.737515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.753908 (E_RNA) where: Base-Base interactions energy: -1385.270 where: short stacking energy: -582.184 Base-Backbone interact. energy: -1.159 local terms energy: -664.324331 where: bonds (distance) C4'-P energy: -112.636 bonds (distance) P-C4' energy: -131.374 flat angles C4'-P-C4' energy: -131.816 flat angles P-C4'-P energy: -92.614 tors. eta vs tors. theta energy: -195.885 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1987.244460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.244460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.815037 (E_RNA) where: Base-Base interactions energy: -1392.042 where: short stacking energy: -587.181 Base-Backbone interact. energy: 1.510 local terms energy: -600.283201 where: bonds (distance) C4'-P energy: -100.398 bonds (distance) P-C4' energy: -102.076 flat angles C4'-P-C4' energy: -132.312 flat angles P-C4'-P energy: -78.449 tors. eta vs tors. theta energy: -187.048 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1853.964171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.964171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.335796 (E_RNA) where: Base-Base interactions energy: -1265.999 where: short stacking energy: -512.068 Base-Backbone interact. energy: -0.523 local terms energy: -593.813754 where: bonds (distance) C4'-P energy: -99.156 bonds (distance) P-C4' energy: -109.306 flat angles C4'-P-C4' energy: -126.902 flat angles P-C4'-P energy: -88.998 tors. eta vs tors. theta energy: -169.452 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1805.628493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.628493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.735128 (E_RNA) where: Base-Base interactions energy: -1248.121 where: short stacking energy: -518.097 Base-Backbone interact. energy: -0.685 local terms energy: -559.929450 where: bonds (distance) C4'-P energy: -86.586 bonds (distance) P-C4' energy: -123.120 flat angles C4'-P-C4' energy: -109.660 flat angles P-C4'-P energy: -87.202 tors. eta vs tors. theta energy: -153.362 Dist. restrs. and SS energy: 3.107 (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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1670.131233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.131233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.305376 (E_RNA) where: Base-Base interactions energy: -1166.809 where: short stacking energy: -479.192 Base-Backbone interact. energy: -1.362 local terms energy: -510.134795 where: bonds (distance) C4'-P energy: -94.227 bonds (distance) P-C4' energy: -91.991 flat angles C4'-P-C4' energy: -115.369 flat angles P-C4'-P energy: -75.026 tors. eta vs tors. theta energy: -133.521 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1531.447173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.447173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.778883 (E_RNA) where: Base-Base interactions energy: -1069.388 where: short stacking energy: -418.459 Base-Backbone interact. energy: 0.154 local terms energy: -480.544726 where: bonds (distance) C4'-P energy: -101.872 bonds (distance) P-C4' energy: -93.336 flat angles C4'-P-C4' energy: -107.587 flat angles P-C4'-P energy: -61.688 tors. eta vs tors. theta energy: -116.062 Dist. restrs. and SS energy: 18.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1557.889186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.889186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.003849 (E_RNA) where: Base-Base interactions energy: -1099.395 where: short stacking energy: -441.990 Base-Backbone interact. energy: -0.450 local terms energy: -462.159020 where: bonds (distance) C4'-P energy: -67.053 bonds (distance) P-C4' energy: -108.310 flat angles C4'-P-C4' energy: -98.609 flat angles P-C4'-P energy: -67.449 tors. eta vs tors. theta energy: -120.738 Dist. restrs. and SS energy: 4.115 (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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2300.242073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.242073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.837975 (E_RNA) where: Base-Base interactions energy: -1601.530 where: short stacking energy: -654.365 Base-Backbone interact. energy: -0.797 local terms energy: -699.511167 where: bonds (distance) C4'-P energy: -115.722 bonds (distance) P-C4' energy: -129.504 flat angles C4'-P-C4' energy: -141.329 flat angles P-C4'-P energy: -100.817 tors. eta vs tors. theta energy: -212.139 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2210.666443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.666443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.182813 (E_RNA) where: Base-Base interactions energy: -1550.102 where: short stacking energy: -674.055 Base-Backbone interact. energy: -0.490 local terms energy: -665.590970 where: bonds (distance) C4'-P energy: -94.551 bonds (distance) P-C4' energy: -124.667 flat angles C4'-P-C4' energy: -145.053 flat angles P-C4'-P energy: -86.637 tors. eta vs tors. theta energy: -214.683 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2116.114034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.114034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.568700 (E_RNA) where: Base-Base interactions energy: -1450.574 where: short stacking energy: -618.363 Base-Backbone interact. energy: -0.933 local terms energy: -669.061361 where: bonds (distance) C4'-P energy: -113.159 bonds (distance) P-C4' energy: -116.544 flat angles C4'-P-C4' energy: -137.271 flat angles P-C4'-P energy: -98.945 tors. eta vs tors. theta energy: -203.142 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2073.776260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.776260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.687761 (E_RNA) where: Base-Base interactions energy: -1438.780 where: short stacking energy: -625.000 Base-Backbone interact. energy: 1.744 local terms energy: -639.652440 where: bonds (distance) C4'-P energy: -120.212 bonds (distance) P-C4' energy: -107.226 flat angles C4'-P-C4' energy: -129.909 flat angles P-C4'-P energy: -77.573 tors. eta vs tors. theta energy: -204.732 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1993.915119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.915119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.825801 (E_RNA) where: Base-Base interactions energy: -1385.143 where: short stacking energy: -579.958 Base-Backbone interact. energy: -2.324 local terms energy: -609.359285 where: bonds (distance) C4'-P energy: -96.084 bonds (distance) P-C4' energy: -117.071 flat angles C4'-P-C4' energy: -128.169 flat angles P-C4'-P energy: -92.039 tors. eta vs tors. theta energy: -175.997 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1912.654478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.654478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.451211 (E_RNA) where: Base-Base interactions energy: -1303.484 where: short stacking energy: -556.173 Base-Backbone interact. energy: -2.801 local terms energy: -610.166443 where: bonds (distance) C4'-P energy: -111.161 bonds (distance) P-C4' energy: -120.176 flat angles C4'-P-C4' energy: -123.526 flat angles P-C4'-P energy: -73.478 tors. eta vs tors. theta energy: -181.825 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1781.198193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.198193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.814907 (E_RNA) where: Base-Base interactions energy: -1202.923 where: short stacking energy: -502.735 Base-Backbone interact. energy: 1.451 local terms energy: -585.342489 where: bonds (distance) C4'-P energy: -111.707 bonds (distance) P-C4' energy: -118.771 flat angles C4'-P-C4' energy: -122.661 flat angles P-C4'-P energy: -76.932 tors. eta vs tors. theta energy: -155.272 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1659.462597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.462597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.195701 (E_RNA) where: Base-Base interactions energy: -1148.490 where: short stacking energy: -471.542 Base-Backbone interact. energy: 3.006 local terms energy: -517.710943 where: bonds (distance) C4'-P energy: -96.273 bonds (distance) P-C4' energy: -103.773 flat angles C4'-P-C4' energy: -97.314 flat angles P-C4'-P energy: -75.953 tors. eta vs tors. theta energy: -144.397 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1620.208234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.208234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.314760 (E_RNA) where: Base-Base interactions energy: -1114.260 where: short stacking energy: -463.189 Base-Backbone interact. energy: 0.041 local terms energy: -508.095704 where: bonds (distance) C4'-P energy: -81.539 bonds (distance) P-C4' energy: -99.929 flat angles C4'-P-C4' energy: -110.917 flat angles P-C4'-P energy: -75.232 tors. eta vs tors. theta energy: -140.479 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1543.683197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.683197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.700972 (E_RNA) where: Base-Base interactions energy: -1059.539 where: short stacking energy: -460.993 Base-Backbone interact. energy: 1.274 local terms energy: -489.435586 where: bonds (distance) C4'-P energy: -87.122 bonds (distance) P-C4' energy: -113.403 flat angles C4'-P-C4' energy: -103.720 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -128.707 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2305.606616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.606616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.045723 (E_RNA) where: Base-Base interactions energy: -1605.038 where: short stacking energy: -660.083 Base-Backbone interact. energy: -3.378 local terms energy: -699.629775 where: bonds (distance) C4'-P energy: -123.105 bonds (distance) P-C4' energy: -121.144 flat angles C4'-P-C4' energy: -139.039 flat angles P-C4'-P energy: -104.344 tors. eta vs tors. theta energy: -211.998 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2218.640561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.640561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.437650 (E_RNA) where: Base-Base interactions energy: -1537.631 where: short stacking energy: -647.717 Base-Backbone interact. energy: 1.419 local terms energy: -687.226313 where: bonds (distance) C4'-P energy: -115.371 bonds (distance) P-C4' energy: -113.315 flat angles C4'-P-C4' energy: -141.212 flat angles P-C4'-P energy: -108.729 tors. eta vs tors. theta energy: -208.599 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2128.131723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.131723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.837642 (E_RNA) where: Base-Base interactions energy: -1472.705 where: short stacking energy: -620.277 Base-Backbone interact. energy: 0.510 local terms energy: -658.642318 where: bonds (distance) C4'-P energy: -126.957 bonds (distance) P-C4' energy: -103.489 flat angles C4'-P-C4' energy: -138.708 flat angles P-C4'-P energy: -87.956 tors. eta vs tors. theta energy: -201.532 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: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2093.128794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.128794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.861478 (E_RNA) where: Base-Base interactions energy: -1438.626 where: short stacking energy: -595.807 Base-Backbone interact. energy: -0.557 local terms energy: -656.678202 where: bonds (distance) C4'-P energy: -114.668 bonds (distance) P-C4' energy: -124.343 flat angles C4'-P-C4' energy: -131.082 flat angles P-C4'-P energy: -99.669 tors. eta vs tors. theta energy: -186.917 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2005.223026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.223026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.886307 (E_RNA) where: Base-Base interactions energy: -1375.702 where: short stacking energy: -558.237 Base-Backbone interact. energy: 1.164 local terms energy: -633.348979 where: bonds (distance) C4'-P energy: -106.994 bonds (distance) P-C4' energy: -118.229 flat angles C4'-P-C4' energy: -133.219 flat angles P-C4'-P energy: -85.347 tors. eta vs tors. theta energy: -189.559 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: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1920.553255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.553255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.049967 (E_RNA) where: Base-Base interactions energy: -1315.680 where: short stacking energy: -549.285 Base-Backbone interact. energy: -0.466 local terms energy: -607.903857 where: bonds (distance) C4'-P energy: -111.809 bonds (distance) P-C4' energy: -96.323 flat angles C4'-P-C4' energy: -123.984 flat angles P-C4'-P energy: -96.450 tors. eta vs tors. theta energy: -179.338 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1811.419367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.419367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.786276 (E_RNA) where: Base-Base interactions energy: -1260.396 where: short stacking energy: -498.927 Base-Backbone interact. energy: -3.349 local terms energy: -552.041178 where: bonds (distance) C4'-P energy: -100.294 bonds (distance) P-C4' energy: -117.219 flat angles C4'-P-C4' energy: -123.316 flat angles P-C4'-P energy: -58.812 tors. eta vs tors. theta energy: -152.400 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1695.439759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.439759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.272024 (E_RNA) where: Base-Base interactions energy: -1162.812 where: short stacking energy: -473.844 Base-Backbone interact. energy: -2.254 local terms energy: -533.206485 where: bonds (distance) C4'-P energy: -118.889 bonds (distance) P-C4' energy: -93.446 flat angles C4'-P-C4' energy: -109.917 flat angles P-C4'-P energy: -71.825 tors. eta vs tors. theta energy: -139.131 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1644.699968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.699968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.190350 (E_RNA) where: Base-Base interactions energy: -1131.627 where: short stacking energy: -470.052 Base-Backbone interact. energy: -2.099 local terms energy: -514.464539 where: bonds (distance) C4'-P energy: -97.437 bonds (distance) P-C4' energy: -91.743 flat angles C4'-P-C4' energy: -117.834 flat angles P-C4'-P energy: -63.042 tors. eta vs tors. theta energy: -144.409 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1566.343123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.343123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.693143 (E_RNA) where: Base-Base interactions energy: -1095.293 where: short stacking energy: -449.546 Base-Backbone interact. energy: 3.126 local terms energy: -479.525517 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -102.844 flat angles C4'-P-C4' energy: -107.970 flat angles P-C4'-P energy: -58.346 tors. eta vs tors. theta energy: -136.185 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2279.794436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.794436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.150293 (E_RNA) where: Base-Base interactions energy: -1568.889 where: short stacking energy: -653.417 Base-Backbone interact. energy: -1.949 local terms energy: -714.311835 where: bonds (distance) C4'-P energy: -129.274 bonds (distance) P-C4' energy: -124.706 flat angles C4'-P-C4' energy: -145.448 flat angles P-C4'-P energy: -101.005 tors. eta vs tors. theta energy: -213.879 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2174.008086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.008086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.693160 (E_RNA) where: Base-Base interactions energy: -1527.053 where: short stacking energy: -629.897 Base-Backbone interact. energy: -3.909 local terms energy: -650.731625 where: bonds (distance) C4'-P energy: -114.656 bonds (distance) P-C4' energy: -112.056 flat angles C4'-P-C4' energy: -133.379 flat angles P-C4'-P energy: -87.316 tors. eta vs tors. theta energy: -203.325 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2116.268318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.268318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.436697 (E_RNA) where: Base-Base interactions energy: -1432.360 where: short stacking energy: -607.291 Base-Backbone interact. energy: -0.634 local terms energy: -685.443242 where: bonds (distance) C4'-P energy: -108.034 bonds (distance) P-C4' energy: -130.513 flat angles C4'-P-C4' energy: -140.090 flat angles P-C4'-P energy: -98.982 tors. eta vs tors. theta energy: -207.824 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2090.578564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.578564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.576476 (E_RNA) where: Base-Base interactions energy: -1432.834 where: short stacking energy: -609.564 Base-Backbone interact. energy: -1.330 local terms energy: -658.412788 where: bonds (distance) C4'-P energy: -126.228 bonds (distance) P-C4' energy: -92.311 flat angles C4'-P-C4' energy: -141.849 flat angles P-C4'-P energy: -93.601 tors. eta vs tors. theta energy: -204.425 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1986.760543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.760543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.599145 (E_RNA) where: Base-Base interactions energy: -1384.239 where: short stacking energy: -571.156 Base-Backbone interact. energy: -2.155 local terms energy: -603.204906 where: bonds (distance) C4'-P energy: -104.267 bonds (distance) P-C4' energy: -109.435 flat angles C4'-P-C4' energy: -126.894 flat angles P-C4'-P energy: -86.269 tors. eta vs tors. theta energy: -176.340 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1937.315916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.315916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.805830 (E_RNA) where: Base-Base interactions energy: -1358.136 where: short stacking energy: -564.760 Base-Backbone interact. energy: -1.875 local terms energy: -581.794926 where: bonds (distance) C4'-P energy: -111.521 bonds (distance) P-C4' energy: -90.881 flat angles C4'-P-C4' energy: -124.260 flat angles P-C4'-P energy: -78.824 tors. eta vs tors. theta energy: -176.308 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1799.487739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.487739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.125976 (E_RNA) where: Base-Base interactions energy: -1237.827 where: short stacking energy: -522.208 Base-Backbone interact. energy: -1.051 local terms energy: -566.248117 where: bonds (distance) C4'-P energy: -103.557 bonds (distance) P-C4' energy: -100.089 flat angles C4'-P-C4' energy: -119.048 flat angles P-C4'-P energy: -77.975 tors. eta vs tors. theta energy: -165.578 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1655.546029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.546029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.952805 (E_RNA) where: Base-Base interactions energy: -1138.904 where: short stacking energy: -458.989 Base-Backbone interact. energy: 1.195 local terms energy: -522.243298 where: bonds (distance) C4'-P energy: -95.352 bonds (distance) P-C4' energy: -102.684 flat angles C4'-P-C4' energy: -123.112 flat angles P-C4'-P energy: -68.307 tors. eta vs tors. theta energy: -132.788 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1602.290936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.290936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.807495 (E_RNA) where: Base-Base interactions energy: -1092.645 where: short stacking energy: -441.938 Base-Backbone interact. energy: -0.903 local terms energy: -512.259284 where: bonds (distance) C4'-P energy: -95.589 bonds (distance) P-C4' energy: -108.188 flat angles C4'-P-C4' energy: -114.380 flat angles P-C4'-P energy: -72.811 tors. eta vs tors. theta energy: -121.291 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1538.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.509624 (E_RNA) where: Base-Base interactions energy: -1047.536 where: short stacking energy: -418.305 Base-Backbone interact. energy: -2.073 local terms energy: -492.900716 where: bonds (distance) C4'-P energy: -99.727 bonds (distance) P-C4' energy: -93.133 flat angles C4'-P-C4' energy: -108.479 flat angles P-C4'-P energy: -73.321 tors. eta vs tors. theta energy: -118.240 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2283.493583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.493583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.091990 (E_RNA) where: Base-Base interactions energy: -1575.873 where: short stacking energy: -658.508 Base-Backbone interact. energy: -2.222 local terms energy: -708.997905 where: bonds (distance) C4'-P energy: -115.421 bonds (distance) P-C4' energy: -125.280 flat angles C4'-P-C4' energy: -147.573 flat angles P-C4'-P energy: -102.727 tors. eta vs tors. theta energy: -217.997 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2235.419734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.419734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.062756 (E_RNA) where: Base-Base interactions energy: -1532.925 where: short stacking energy: -653.609 Base-Backbone interact. energy: -2.710 local terms energy: -705.427520 where: bonds (distance) C4'-P energy: -125.407 bonds (distance) P-C4' energy: -137.804 flat angles C4'-P-C4' energy: -142.050 flat angles P-C4'-P energy: -91.288 tors. eta vs tors. theta energy: -208.879 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2116.377203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.377203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.126648 (E_RNA) where: Base-Base interactions energy: -1453.180 where: short stacking energy: -606.449 Base-Backbone interact. energy: -2.645 local terms energy: -663.301495 where: bonds (distance) C4'-P energy: -115.562 bonds (distance) P-C4' energy: -110.826 flat angles C4'-P-C4' energy: -145.739 flat angles P-C4'-P energy: -91.086 tors. eta vs tors. theta energy: -200.089 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2062.678986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.678986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.389952 (E_RNA) where: Base-Base interactions energy: -1411.880 where: short stacking energy: -611.922 Base-Backbone interact. energy: -0.664 local terms energy: -651.845538 where: bonds (distance) C4'-P energy: -102.182 bonds (distance) P-C4' energy: -110.795 flat angles C4'-P-C4' energy: -134.514 flat angles P-C4'-P energy: -105.691 tors. eta vs tors. theta energy: -198.663 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1990.691817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.691817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.758491 (E_RNA) where: Base-Base interactions energy: -1393.451 where: short stacking energy: -567.041 Base-Backbone interact. energy: -4.778 local terms energy: -595.529873 where: bonds (distance) C4'-P energy: -106.832 bonds (distance) P-C4' energy: -105.044 flat angles C4'-P-C4' energy: -117.132 flat angles P-C4'-P energy: -84.339 tors. eta vs tors. theta energy: -182.183 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1900.646083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.646083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.645582 (E_RNA) where: Base-Base interactions energy: -1302.614 where: short stacking energy: -525.916 Base-Backbone interact. energy: -0.426 local terms energy: -603.604630 where: bonds (distance) C4'-P energy: -106.437 bonds (distance) P-C4' energy: -112.236 flat angles C4'-P-C4' energy: -131.839 flat angles P-C4'-P energy: -78.054 tors. eta vs tors. theta energy: -175.038 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1789.178385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.178385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.926688 (E_RNA) where: Base-Base interactions energy: -1227.348 where: short stacking energy: -502.195 Base-Backbone interact. energy: -2.357 local terms energy: -562.221410 where: bonds (distance) C4'-P energy: -96.392 bonds (distance) P-C4' energy: -101.191 flat angles C4'-P-C4' energy: -126.174 flat angles P-C4'-P energy: -73.502 tors. eta vs tors. theta energy: -164.963 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1687.723412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.723412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.244109 (E_RNA) where: Base-Base interactions energy: -1149.973 where: short stacking energy: -482.030 Base-Backbone interact. energy: -3.670 local terms energy: -539.601473 where: bonds (distance) C4'-P energy: -86.015 bonds (distance) P-C4' energy: -118.482 flat angles C4'-P-C4' energy: -111.623 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -153.424 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1648.015094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.015094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.190048 (E_RNA) where: Base-Base interactions energy: -1127.232 where: short stacking energy: -469.339 Base-Backbone interact. energy: 2.863 local terms energy: -528.821019 where: bonds (distance) C4'-P energy: -87.209 bonds (distance) P-C4' energy: -92.818 flat angles C4'-P-C4' energy: -124.814 flat angles P-C4'-P energy: -88.812 tors. eta vs tors. theta energy: -135.169 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1569.690831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.690831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.990406 (E_RNA) where: Base-Base interactions energy: -1066.661 where: short stacking energy: -444.773 Base-Backbone interact. energy: -0.727 local terms energy: -505.602275 where: bonds (distance) C4'-P energy: -103.165 bonds (distance) P-C4' energy: -106.822 flat angles C4'-P-C4' energy: -97.095 flat angles P-C4'-P energy: -68.242 tors. eta vs tors. theta energy: -130.277 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2287.450066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.450066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.982826 (E_RNA) where: Base-Base interactions energy: -1589.732 where: short stacking energy: -657.310 Base-Backbone interact. energy: 1.960 local terms energy: -702.210433 where: bonds (distance) C4'-P energy: -122.693 bonds (distance) P-C4' energy: -130.524 flat angles C4'-P-C4' energy: -145.759 flat angles P-C4'-P energy: -100.131 tors. eta vs tors. theta energy: -203.104 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2194.818379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.818379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.345391 (E_RNA) where: Base-Base interactions energy: -1521.301 where: short stacking energy: -640.193 Base-Backbone interact. energy: -2.895 local terms energy: -678.148978 where: bonds (distance) C4'-P energy: -112.632 bonds (distance) P-C4' energy: -124.961 flat angles C4'-P-C4' energy: -140.423 flat angles P-C4'-P energy: -100.205 tors. eta vs tors. theta energy: -199.928 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2120.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.511170 (E_RNA) where: Base-Base interactions energy: -1420.945 where: short stacking energy: -613.556 Base-Backbone interact. energy: -1.641 local terms energy: -699.925879 where: bonds (distance) C4'-P energy: -131.216 bonds (distance) P-C4' energy: -121.360 flat angles C4'-P-C4' energy: -142.851 flat angles P-C4'-P energy: -95.344 tors. eta vs tors. theta energy: -209.154 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2081.768852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.768852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.185669 (E_RNA) where: Base-Base interactions energy: -1456.962 where: short stacking energy: -624.798 Base-Backbone interact. energy: -0.589 local terms energy: -626.635328 where: bonds (distance) C4'-P energy: -107.162 bonds (distance) P-C4' energy: -109.232 flat angles C4'-P-C4' energy: -125.993 flat angles P-C4'-P energy: -86.357 tors. eta vs tors. theta energy: -197.893 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2001.114001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.114001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.774745 (E_RNA) where: Base-Base interactions energy: -1374.941 where: short stacking energy: -567.467 Base-Backbone interact. energy: -1.345 local terms energy: -633.489461 where: bonds (distance) C4'-P energy: -111.818 bonds (distance) P-C4' energy: -124.660 flat angles C4'-P-C4' energy: -130.954 flat angles P-C4'-P energy: -86.999 tors. eta vs tors. theta energy: -179.058 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1930.590577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.590577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.232955 (E_RNA) where: Base-Base interactions energy: -1343.318 where: short stacking energy: -556.830 Base-Backbone interact. energy: -2.597 local terms energy: -587.318456 where: bonds (distance) C4'-P energy: -89.391 bonds (distance) P-C4' energy: -105.049 flat angles C4'-P-C4' energy: -139.307 flat angles P-C4'-P energy: -74.753 tors. eta vs tors. theta energy: -178.819 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1821.293458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.293458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.289568 (E_RNA) where: Base-Base interactions energy: -1262.226 where: short stacking energy: -513.804 Base-Backbone interact. energy: -0.325 local terms energy: -563.738969 where: bonds (distance) C4'-P energy: -96.511 bonds (distance) P-C4' energy: -111.086 flat angles C4'-P-C4' energy: -118.565 flat angles P-C4'-P energy: -76.474 tors. eta vs tors. theta energy: -161.104 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1665.923045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.923045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.132525 (E_RNA) where: Base-Base interactions energy: -1104.288 where: short stacking energy: -459.143 Base-Backbone interact. energy: -2.967 local terms energy: -562.877227 where: bonds (distance) C4'-P energy: -102.233 bonds (distance) P-C4' energy: -114.343 flat angles C4'-P-C4' energy: -114.625 flat angles P-C4'-P energy: -96.207 tors. eta vs tors. theta energy: -135.469 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1562.480057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.480057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.968161 (E_RNA) where: Base-Base interactions energy: -1073.660 where: short stacking energy: -454.168 Base-Backbone interact. energy: -1.911 local terms energy: -492.396990 where: bonds (distance) C4'-P energy: -99.892 bonds (distance) P-C4' energy: -83.088 flat angles C4'-P-C4' energy: -110.577 flat angles P-C4'-P energy: -69.353 tors. eta vs tors. theta energy: -129.487 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1522.842459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.842459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.414240 (E_RNA) where: Base-Base interactions energy: -1044.272 where: short stacking energy: -442.964 Base-Backbone interact. energy: 0.483 local terms energy: -485.625362 where: bonds (distance) C4'-P energy: -98.703 bonds (distance) P-C4' energy: -87.648 flat angles C4'-P-C4' energy: -116.563 flat angles P-C4'-P energy: -69.077 tors. eta vs tors. theta energy: -113.636 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2291.255979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.255979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.958552 (E_RNA) where: Base-Base interactions energy: -1606.855 where: short stacking energy: -670.653 Base-Backbone interact. energy: 2.493 local terms energy: -689.597266 where: bonds (distance) C4'-P energy: -129.264 bonds (distance) P-C4' energy: -120.980 flat angles C4'-P-C4' energy: -134.735 flat angles P-C4'-P energy: -91.331 tors. eta vs tors. theta energy: -213.287 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2195.954678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.954678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.597534 (E_RNA) where: Base-Base interactions energy: -1522.512 where: short stacking energy: -636.282 Base-Backbone interact. energy: -0.390 local terms energy: -678.695977 where: bonds (distance) C4'-P energy: -120.900 bonds (distance) P-C4' energy: -110.585 flat angles C4'-P-C4' energy: -145.984 flat angles P-C4'-P energy: -92.115 tors. eta vs tors. theta energy: -209.112 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2134.857380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.857380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.911288 (E_RNA) where: Base-Base interactions energy: -1466.266 where: short stacking energy: -637.877 Base-Backbone interact. energy: -2.894 local terms energy: -667.750938 where: bonds (distance) C4'-P energy: -116.319 bonds (distance) P-C4' energy: -95.457 flat angles C4'-P-C4' energy: -145.510 flat angles P-C4'-P energy: -94.020 tors. eta vs tors. theta energy: -216.445 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2083.125867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.125867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.938101 (E_RNA) where: Base-Base interactions energy: -1439.247 where: short stacking energy: -604.642 Base-Backbone interact. energy: -2.302 local terms energy: -646.389585 where: bonds (distance) C4'-P energy: -114.257 bonds (distance) P-C4' energy: -124.067 flat angles C4'-P-C4' energy: -136.338 flat angles P-C4'-P energy: -88.975 tors. eta vs tors. theta energy: -182.752 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1969.357148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.357148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.153796 (E_RNA) where: Base-Base interactions energy: -1374.681 where: short stacking energy: -553.348 Base-Backbone interact. energy: 2.204 local terms energy: -610.676445 where: bonds (distance) C4'-P energy: -116.785 bonds (distance) P-C4' energy: -99.948 flat angles C4'-P-C4' energy: -129.176 flat angles P-C4'-P energy: -95.720 tors. eta vs tors. theta energy: -169.048 Dist. restrs. and SS energy: 13.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1906.969287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.969287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.389683 (E_RNA) where: Base-Base interactions energy: -1311.571 where: short stacking energy: -544.488 Base-Backbone interact. energy: 3.009 local terms energy: -602.827115 where: bonds (distance) C4'-P energy: -101.483 bonds (distance) P-C4' energy: -108.983 flat angles C4'-P-C4' energy: -134.537 flat angles P-C4'-P energy: -73.239 tors. eta vs tors. theta energy: -184.585 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1737.468762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.468762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.479161 (E_RNA) where: Base-Base interactions energy: -1183.443 where: short stacking energy: -509.349 Base-Backbone interact. energy: -2.681 local terms energy: -556.355762 where: bonds (distance) C4'-P energy: -111.116 bonds (distance) P-C4' energy: -97.095 flat angles C4'-P-C4' energy: -115.846 flat angles P-C4'-P energy: -79.278 tors. eta vs tors. theta energy: -153.020 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1697.914902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.914902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.979310 (E_RNA) where: Base-Base interactions energy: -1181.234 where: short stacking energy: -495.120 Base-Backbone interact. energy: 1.936 local terms energy: -521.680712 where: bonds (distance) C4'-P energy: -98.481 bonds (distance) P-C4' energy: -99.680 flat angles C4'-P-C4' energy: -100.410 flat angles P-C4'-P energy: -78.941 tors. eta vs tors. theta energy: -144.169 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1550.360618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.360618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.104232 (E_RNA) where: Base-Base interactions energy: -1057.393 where: short stacking energy: -446.016 Base-Backbone interact. energy: 0.209 local terms energy: -500.919958 where: bonds (distance) C4'-P energy: -97.196 bonds (distance) P-C4' energy: -90.886 flat angles C4'-P-C4' energy: -119.779 flat angles P-C4'-P energy: -64.158 tors. eta vs tors. theta energy: -128.902 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1566.046172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.046172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.351774 (E_RNA) where: Base-Base interactions energy: -1073.575 where: short stacking energy: -444.119 Base-Backbone interact. energy: -2.836 local terms energy: -494.940149 where: bonds (distance) C4'-P energy: -90.910 bonds (distance) P-C4' energy: -97.454 flat angles C4'-P-C4' energy: -116.206 flat angles P-C4'-P energy: -63.609 tors. eta vs tors. theta energy: -126.761 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2288.317299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.317299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.325869 (E_RNA) where: Base-Base interactions energy: -1601.275 where: short stacking energy: -656.132 Base-Backbone interact. energy: -0.244 local terms energy: -688.807221 where: bonds (distance) C4'-P energy: -112.139 bonds (distance) P-C4' energy: -131.508 flat angles C4'-P-C4' energy: -137.580 flat angles P-C4'-P energy: -91.208 tors. eta vs tors. theta energy: -216.373 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2178.983795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.983795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.698458 (E_RNA) where: Base-Base interactions energy: -1515.318 where: short stacking energy: -635.967 Base-Backbone interact. energy: -1.550 local terms energy: -667.830978 where: bonds (distance) C4'-P energy: -106.985 bonds (distance) P-C4' energy: -118.300 flat angles C4'-P-C4' energy: -138.353 flat angles P-C4'-P energy: -101.394 tors. eta vs tors. theta energy: -202.799 Dist. restrs. and SS energy: 5.715 (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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2153.901327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.901327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.934290 (E_RNA) where: Base-Base interactions energy: -1489.170 where: short stacking energy: -637.326 Base-Backbone interact. energy: -0.703 local terms energy: -666.061456 where: bonds (distance) C4'-P energy: -100.004 bonds (distance) P-C4' energy: -119.057 flat angles C4'-P-C4' energy: -141.919 flat angles P-C4'-P energy: -99.461 tors. eta vs tors. theta energy: -205.620 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2055.013981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.013981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.314556 (E_RNA) where: Base-Base interactions energy: -1417.164 where: short stacking energy: -575.552 Base-Backbone interact. energy: -0.400 local terms energy: -639.750596 where: bonds (distance) C4'-P energy: -104.648 bonds (distance) P-C4' energy: -116.849 flat angles C4'-P-C4' energy: -134.211 flat angles P-C4'-P energy: -96.920 tors. eta vs tors. theta energy: -187.123 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1937.755506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.755506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.655197 (E_RNA) where: Base-Base interactions energy: -1352.840 where: short stacking energy: -545.866 Base-Backbone interact. energy: 0.704 local terms energy: -592.518955 where: bonds (distance) C4'-P energy: -111.572 bonds (distance) P-C4' energy: -95.916 flat angles C4'-P-C4' energy: -128.843 flat angles P-C4'-P energy: -89.452 tors. eta vs tors. theta energy: -166.736 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1942.588363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.588363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.168605 (E_RNA) where: Base-Base interactions energy: -1332.849 where: short stacking energy: -554.930 Base-Backbone interact. energy: 1.266 local terms energy: -615.586288 where: bonds (distance) C4'-P energy: -98.312 bonds (distance) P-C4' energy: -113.819 flat angles C4'-P-C4' energy: -124.308 flat angles P-C4'-P energy: -90.147 tors. eta vs tors. theta energy: -189.001 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1785.171704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.171704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.244290 (E_RNA) where: Base-Base interactions energy: -1242.395 where: short stacking energy: -508.164 Base-Backbone interact. energy: -3.637 local terms energy: -543.212202 where: bonds (distance) C4'-P energy: -97.444 bonds (distance) P-C4' energy: -83.151 flat angles C4'-P-C4' energy: -131.425 flat angles P-C4'-P energy: -75.772 tors. eta vs tors. theta energy: -155.419 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1721.670094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.670094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.486668 (E_RNA) where: Base-Base interactions energy: -1187.424 where: short stacking energy: -497.625 Base-Backbone interact. energy: 1.837 local terms energy: -539.900107 where: bonds (distance) C4'-P energy: -88.534 bonds (distance) P-C4' energy: -107.338 flat angles C4'-P-C4' energy: -113.372 flat angles P-C4'-P energy: -75.134 tors. eta vs tors. theta energy: -155.521 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1555.687600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.687600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.368681 (E_RNA) where: Base-Base interactions energy: -1106.849 where: short stacking energy: -438.968 Base-Backbone interact. energy: -1.020 local terms energy: -454.499741 where: bonds (distance) C4'-P energy: -80.813 bonds (distance) P-C4' energy: -85.766 flat angles C4'-P-C4' energy: -109.815 flat angles P-C4'-P energy: -57.300 tors. eta vs tors. theta energy: -120.805 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1518.867176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.867176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.086747 (E_RNA) where: Base-Base interactions energy: -1046.676 where: short stacking energy: -430.907 Base-Backbone interact. energy: -0.709 local terms energy: -474.702001 where: bonds (distance) C4'-P energy: -93.107 bonds (distance) P-C4' energy: -91.836 flat angles C4'-P-C4' energy: -88.296 flat angles P-C4'-P energy: -73.375 tors. eta vs tors. theta energy: -128.088 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2295.853002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.853002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.966275 (E_RNA) where: Base-Base interactions energy: -1590.761 where: short stacking energy: -671.967 Base-Backbone interact. energy: -0.832 local terms energy: -706.373353 where: bonds (distance) C4'-P energy: -124.228 bonds (distance) P-C4' energy: -118.593 flat angles C4'-P-C4' energy: -145.166 flat angles P-C4'-P energy: -101.376 tors. eta vs tors. theta energy: -217.010 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2200.573220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.573220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.017322 (E_RNA) where: Base-Base interactions energy: -1544.648 where: short stacking energy: -654.077 Base-Backbone interact. energy: -2.144 local terms energy: -660.225820 where: bonds (distance) C4'-P energy: -124.507 bonds (distance) P-C4' energy: -113.284 flat angles C4'-P-C4' energy: -130.416 flat angles P-C4'-P energy: -86.924 tors. eta vs tors. theta energy: -205.095 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2149.703117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.703117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.881887 (E_RNA) where: Base-Base interactions energy: -1493.809 where: short stacking energy: -632.439 Base-Backbone interact. energy: 0.706 local terms energy: -658.778570 where: bonds (distance) C4'-P energy: -112.863 bonds (distance) P-C4' energy: -128.955 flat angles C4'-P-C4' energy: -138.696 flat angles P-C4'-P energy: -80.852 tors. eta vs tors. theta energy: -197.412 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2023.216240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.216240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.836897 (E_RNA) where: Base-Base interactions energy: -1399.456 where: short stacking energy: -561.567 Base-Backbone interact. energy: -1.697 local terms energy: -624.684143 where: bonds (distance) C4'-P energy: -105.528 bonds (distance) P-C4' energy: -120.439 flat angles C4'-P-C4' energy: -134.626 flat angles P-C4'-P energy: -86.034 tors. eta vs tors. theta energy: -178.057 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1993.157870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.157870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.213203 (E_RNA) where: Base-Base interactions energy: -1379.613 where: short stacking energy: -587.283 Base-Backbone interact. energy: 4.522 local terms energy: -624.122094 where: bonds (distance) C4'-P energy: -109.025 bonds (distance) P-C4' energy: -119.962 flat angles C4'-P-C4' energy: -128.841 flat angles P-C4'-P energy: -81.818 tors. eta vs tors. theta energy: -184.476 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1875.430091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.430091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.862778 (E_RNA) where: Base-Base interactions energy: -1279.023 where: short stacking energy: -537.748 Base-Backbone interact. energy: 2.914 local terms energy: -605.753486 where: bonds (distance) C4'-P energy: -111.519 bonds (distance) P-C4' energy: -113.429 flat angles C4'-P-C4' energy: -127.540 flat angles P-C4'-P energy: -75.091 tors. eta vs tors. theta energy: -178.174 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1807.835152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.835152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.740676 (E_RNA) where: Base-Base interactions energy: -1245.255 where: short stacking energy: -528.196 Base-Backbone interact. energy: -2.006 local terms energy: -564.479986 where: bonds (distance) C4'-P energy: -106.468 bonds (distance) P-C4' energy: -102.844 flat angles C4'-P-C4' energy: -119.001 flat angles P-C4'-P energy: -67.012 tors. eta vs tors. theta energy: -169.156 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1695.562576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.562576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.752130 (E_RNA) where: Base-Base interactions energy: -1149.802 where: short stacking energy: -488.754 Base-Backbone interact. energy: -2.642 local terms energy: -547.308465 where: bonds (distance) C4'-P energy: -98.221 bonds (distance) P-C4' energy: -109.407 flat angles C4'-P-C4' energy: -103.287 flat angles P-C4'-P energy: -75.847 tors. eta vs tors. theta energy: -160.547 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1628.228671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.228671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.874771 (E_RNA) where: Base-Base interactions energy: -1139.640 where: short stacking energy: -472.843 Base-Backbone interact. energy: -3.326 local terms energy: -491.908448 where: bonds (distance) C4'-P energy: -84.998 bonds (distance) P-C4' energy: -109.836 flat angles C4'-P-C4' energy: -100.820 flat angles P-C4'-P energy: -50.968 tors. eta vs tors. theta energy: -145.286 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1488.926630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.926630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.412042 (E_RNA) where: Base-Base interactions energy: -1015.716 where: short stacking energy: -404.474 Base-Backbone interact. energy: 7.615 local terms energy: -487.310366 where: bonds (distance) C4'-P energy: -84.357 bonds (distance) P-C4' energy: -114.861 flat angles C4'-P-C4' energy: -112.074 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -111.794 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2294.845619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.845619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.816159 (E_RNA) where: Base-Base interactions energy: -1576.843 where: short stacking energy: -642.188 Base-Backbone interact. energy: -1.829 local terms energy: -719.143848 where: bonds (distance) C4'-P energy: -125.526 bonds (distance) P-C4' energy: -130.349 flat angles C4'-P-C4' energy: -147.609 flat angles P-C4'-P energy: -102.799 tors. eta vs tors. theta energy: -212.861 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2196.683871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.683871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.721310 (E_RNA) where: Base-Base interactions energy: -1517.030 where: short stacking energy: -636.732 Base-Backbone interact. energy: -3.439 local terms energy: -681.252268 where: bonds (distance) C4'-P energy: -120.819 bonds (distance) P-C4' energy: -106.570 flat angles C4'-P-C4' energy: -148.996 flat angles P-C4'-P energy: -97.955 tors. eta vs tors. theta energy: -206.913 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2113.591756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.591756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.406585 (E_RNA) where: Base-Base interactions energy: -1453.820 where: short stacking energy: -605.664 Base-Backbone interact. energy: 0.857 local terms energy: -664.442750 where: bonds (distance) C4'-P energy: -109.235 bonds (distance) P-C4' energy: -125.364 flat angles C4'-P-C4' energy: -146.164 flat angles P-C4'-P energy: -86.108 tors. eta vs tors. theta energy: -197.571 Dist. restrs. and SS energy: 3.815 (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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2059.375237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.375237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.894516 (E_RNA) where: Base-Base interactions energy: -1430.162 where: short stacking energy: -587.116 Base-Backbone interact. energy: -1.552 local terms energy: -630.180097 where: bonds (distance) C4'-P energy: -96.906 bonds (distance) P-C4' energy: -121.320 flat angles C4'-P-C4' energy: -128.239 flat angles P-C4'-P energy: -91.768 tors. eta vs tors. theta energy: -191.947 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1983.800524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.800524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.906083 (E_RNA) where: Base-Base interactions energy: -1362.474 where: short stacking energy: -568.728 Base-Backbone interact. energy: 1.511 local terms energy: -625.943525 where: bonds (distance) C4'-P energy: -122.994 bonds (distance) P-C4' energy: -104.793 flat angles C4'-P-C4' energy: -115.959 flat angles P-C4'-P energy: -92.553 tors. eta vs tors. theta energy: -189.646 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1841.486822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.486822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.856699 (E_RNA) where: Base-Base interactions energy: -1266.119 where: short stacking energy: -535.696 Base-Backbone interact. energy: 3.564 local terms energy: -582.302023 where: bonds (distance) C4'-P energy: -105.423 bonds (distance) P-C4' energy: -97.492 flat angles C4'-P-C4' energy: -127.056 flat angles P-C4'-P energy: -83.629 tors. eta vs tors. theta energy: -168.702 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1819.914321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.914321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.818861 (E_RNA) where: Base-Base interactions energy: -1257.967 where: short stacking energy: -490.814 Base-Backbone interact. energy: -2.697 local terms energy: -566.154524 where: bonds (distance) C4'-P energy: -95.948 bonds (distance) P-C4' energy: -107.561 flat angles C4'-P-C4' energy: -116.257 flat angles P-C4'-P energy: -89.722 tors. eta vs tors. theta energy: -156.667 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1681.849202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.849202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.767621 (E_RNA) where: Base-Base interactions energy: -1160.724 where: short stacking energy: -476.745 Base-Backbone interact. energy: 0.923 local terms energy: -524.966254 where: bonds (distance) C4'-P energy: -106.869 bonds (distance) P-C4' energy: -85.194 flat angles C4'-P-C4' energy: -124.610 flat angles P-C4'-P energy: -60.556 tors. eta vs tors. theta energy: -147.737 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: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1619.350612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.350612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.750110 (E_RNA) where: Base-Base interactions energy: -1105.226 where: short stacking energy: -463.203 Base-Backbone interact. energy: -0.478 local terms energy: -517.045843 where: bonds (distance) C4'-P energy: -102.791 bonds (distance) P-C4' energy: -85.613 flat angles C4'-P-C4' energy: -115.248 flat angles P-C4'-P energy: -71.889 tors. eta vs tors. theta energy: -141.505 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1541.389074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.389074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.085672 (E_RNA) where: Base-Base interactions energy: -1046.490 where: short stacking energy: -436.990 Base-Backbone interact. energy: -3.072 local terms energy: -495.523634 where: bonds (distance) C4'-P energy: -89.464 bonds (distance) P-C4' energy: -100.914 flat angles C4'-P-C4' energy: -106.016 flat angles P-C4'-P energy: -80.813 tors. eta vs tors. theta energy: -118.317 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2291.114918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.114918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.074748 (E_RNA) where: Base-Base interactions energy: -1582.960 where: short stacking energy: -686.253 Base-Backbone interact. energy: 0.762 local terms energy: -710.877199 where: bonds (distance) C4'-P energy: -123.484 bonds (distance) P-C4' energy: -123.969 flat angles C4'-P-C4' energy: -142.219 flat angles P-C4'-P energy: -102.749 tors. eta vs tors. theta energy: -218.457 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2210.462551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.462551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.150046 (E_RNA) where: Base-Base interactions energy: -1512.586 where: short stacking energy: -637.486 Base-Backbone interact. energy: -0.897 local terms energy: -703.666894 where: bonds (distance) C4'-P energy: -126.818 bonds (distance) P-C4' energy: -125.874 flat angles C4'-P-C4' energy: -144.921 flat angles P-C4'-P energy: -102.914 tors. eta vs tors. theta energy: -203.140 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2138.117779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.117779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.957397 (E_RNA) where: Base-Base interactions energy: -1451.272 where: short stacking energy: -613.706 Base-Backbone interact. energy: -2.218 local terms energy: -686.467237 where: bonds (distance) C4'-P energy: -121.170 bonds (distance) P-C4' energy: -132.167 flat angles C4'-P-C4' energy: -135.838 flat angles P-C4'-P energy: -92.704 tors. eta vs tors. theta energy: -204.588 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2087.555122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.555122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.169621 (E_RNA) where: Base-Base interactions energy: -1455.647 where: short stacking energy: -613.835 Base-Backbone interact. energy: 1.177 local terms energy: -635.699849 where: bonds (distance) C4'-P energy: -106.154 bonds (distance) P-C4' energy: -109.360 flat angles C4'-P-C4' energy: -141.512 flat angles P-C4'-P energy: -86.485 tors. eta vs tors. theta energy: -192.189 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2041.732200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.732200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.670057 (E_RNA) where: Base-Base interactions energy: -1379.469 where: short stacking energy: -591.857 Base-Backbone interact. energy: -1.688 local terms energy: -664.512566 where: bonds (distance) C4'-P energy: -120.056 bonds (distance) P-C4' energy: -109.303 flat angles C4'-P-C4' energy: -128.779 flat angles P-C4'-P energy: -99.128 tors. eta vs tors. theta energy: -207.247 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1823.676738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.676738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.744155 (E_RNA) where: Base-Base interactions energy: -1248.219 where: short stacking energy: -526.209 Base-Backbone interact. energy: -1.313 local terms energy: -577.212453 where: bonds (distance) C4'-P energy: -98.700 bonds (distance) P-C4' energy: -99.864 flat angles C4'-P-C4' energy: -115.185 flat angles P-C4'-P energy: -90.884 tors. eta vs tors. theta energy: -172.580 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1844.950515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.950515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.904558 (E_RNA) where: Base-Base interactions energy: -1264.743 where: short stacking energy: -539.709 Base-Backbone interact. energy: -1.420 local terms energy: -581.742092 where: bonds (distance) C4'-P energy: -117.487 bonds (distance) P-C4' energy: -103.134 flat angles C4'-P-C4' energy: -122.893 flat angles P-C4'-P energy: -64.151 tors. eta vs tors. theta energy: -174.076 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1711.979551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.979551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.041421 (E_RNA) where: Base-Base interactions energy: -1172.822 where: short stacking energy: -462.998 Base-Backbone interact. energy: -1.919 local terms energy: -541.299673 where: bonds (distance) C4'-P energy: -99.276 bonds (distance) P-C4' energy: -87.734 flat angles C4'-P-C4' energy: -121.834 flat angles P-C4'-P energy: -84.259 tors. eta vs tors. theta energy: -148.197 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1621.292272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.292272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.223284 (E_RNA) where: Base-Base interactions energy: -1144.544 where: short stacking energy: -476.316 Base-Backbone interact. energy: 4.058 local terms energy: -488.737148 where: bonds (distance) C4'-P energy: -96.361 bonds (distance) P-C4' energy: -84.083 flat angles C4'-P-C4' energy: -111.783 flat angles P-C4'-P energy: -59.074 tors. eta vs tors. theta energy: -137.436 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1496.847195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.847195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.329790 (E_RNA) where: Base-Base interactions energy: -1036.153 where: short stacking energy: -417.477 Base-Backbone interact. energy: 3.510 local terms energy: -473.687510 where: bonds (distance) C4'-P energy: -65.486 bonds (distance) P-C4' energy: -99.832 flat angles C4'-P-C4' energy: -107.781 flat angles P-C4'-P energy: -79.407 tors. eta vs tors. theta energy: -121.181 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2298.696316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.696316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.214472 (E_RNA) where: Base-Base interactions energy: -1608.674 where: short stacking energy: -672.019 Base-Backbone interact. energy: -1.172 local terms energy: -690.367996 where: bonds (distance) C4'-P energy: -117.348 bonds (distance) P-C4' energy: -115.110 flat angles C4'-P-C4' energy: -144.768 flat angles P-C4'-P energy: -99.725 tors. eta vs tors. theta energy: -213.416 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2196.035282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.035282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.189409 (E_RNA) where: Base-Base interactions energy: -1491.166 where: short stacking energy: -626.770 Base-Backbone interact. energy: -2.406 local terms energy: -710.617805 where: bonds (distance) C4'-P energy: -125.204 bonds (distance) P-C4' energy: -132.844 flat angles C4'-P-C4' energy: -144.671 flat angles P-C4'-P energy: -109.987 tors. eta vs tors. theta energy: -197.913 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2164.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.168303 (E_RNA) where: Base-Base interactions energy: -1478.405 where: short stacking energy: -636.770 Base-Backbone interact. energy: 2.338 local terms energy: -692.102046 where: bonds (distance) C4'-P energy: -108.405 bonds (distance) P-C4' energy: -119.630 flat angles C4'-P-C4' energy: -148.501 flat angles P-C4'-P energy: -103.722 tors. eta vs tors. theta energy: -211.845 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2070.869642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.869642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.410536 (E_RNA) where: Base-Base interactions energy: -1422.070 where: short stacking energy: -594.408 Base-Backbone interact. energy: -2.692 local terms energy: -648.648445 where: bonds (distance) C4'-P energy: -106.033 bonds (distance) P-C4' energy: -123.602 flat angles C4'-P-C4' energy: -144.157 flat angles P-C4'-P energy: -87.958 tors. eta vs tors. theta energy: -186.898 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2001.985282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.985282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.420087 (E_RNA) where: Base-Base interactions energy: -1366.714 where: short stacking energy: -597.500 Base-Backbone interact. energy: 0.103 local terms energy: -639.809264 where: bonds (distance) C4'-P energy: -107.011 bonds (distance) P-C4' energy: -113.282 flat angles C4'-P-C4' energy: -136.192 flat angles P-C4'-P energy: -84.212 tors. eta vs tors. theta energy: -199.112 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1833.184553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.184553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.018096 (E_RNA) where: Base-Base interactions energy: -1276.171 where: short stacking energy: -550.524 Base-Backbone interact. energy: 2.707 local terms energy: -562.554762 where: bonds (distance) C4'-P energy: -109.953 bonds (distance) P-C4' energy: -95.644 flat angles C4'-P-C4' energy: -113.927 flat angles P-C4'-P energy: -83.596 tors. eta vs tors. theta energy: -159.434 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1819.160392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.160392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.430425 (E_RNA) where: Base-Base interactions energy: -1251.080 where: short stacking energy: -522.393 Base-Backbone interact. energy: -2.815 local terms energy: -568.535147 where: bonds (distance) C4'-P energy: -88.385 bonds (distance) P-C4' energy: -102.775 flat angles C4'-P-C4' energy: -126.143 flat angles P-C4'-P energy: -79.065 tors. eta vs tors. theta energy: -172.167 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1688.754934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.754934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.859322 (E_RNA) where: Base-Base interactions energy: -1137.935 where: short stacking energy: -514.299 Base-Backbone interact. energy: 0.368 local terms energy: -554.291995 where: bonds (distance) C4'-P energy: -105.323 bonds (distance) P-C4' energy: -115.363 flat angles C4'-P-C4' energy: -117.638 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -150.939 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1633.888733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.888733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.236494 (E_RNA) where: Base-Base interactions energy: -1130.278 where: short stacking energy: -467.278 Base-Backbone interact. energy: -2.491 local terms energy: -507.467059 where: bonds (distance) C4'-P energy: -98.480 bonds (distance) P-C4' energy: -100.579 flat angles C4'-P-C4' energy: -120.875 flat angles P-C4'-P energy: -61.055 tors. eta vs tors. theta energy: -126.479 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1520.598039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.598039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.433464 (E_RNA) where: Base-Base interactions energy: -1045.510 where: short stacking energy: -437.670 Base-Backbone interact. energy: 1.197 local terms energy: -479.120563 where: bonds (distance) C4'-P energy: -73.618 bonds (distance) P-C4' energy: -113.671 flat angles C4'-P-C4' energy: -118.711 flat angles P-C4'-P energy: -58.039 tors. eta vs tors. theta energy: -115.082 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2315.676524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.676524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.308319 (E_RNA) where: Base-Base interactions energy: -1601.329 where: short stacking energy: -654.123 Base-Backbone interact. energy: -3.272 local terms energy: -714.707293 where: bonds (distance) C4'-P energy: -121.053 bonds (distance) P-C4' energy: -125.800 flat angles C4'-P-C4' energy: -146.566 flat angles P-C4'-P energy: -100.463 tors. eta vs tors. theta energy: -220.826 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2209.889457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.889457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.612236 (E_RNA) where: Base-Base interactions energy: -1536.900 where: short stacking energy: -622.060 Base-Backbone interact. energy: -3.325 local terms energy: -679.387597 where: bonds (distance) C4'-P energy: -112.663 bonds (distance) P-C4' energy: -117.020 flat angles C4'-P-C4' energy: -150.225 flat angles P-C4'-P energy: -99.057 tors. eta vs tors. theta energy: -200.423 Dist. restrs. and SS energy: 9.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2164.794512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.794512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.712932 (E_RNA) where: Base-Base interactions energy: -1471.922 where: short stacking energy: -638.634 Base-Backbone interact. energy: -1.361 local terms energy: -694.430195 where: bonds (distance) C4'-P energy: -118.676 bonds (distance) P-C4' energy: -129.715 flat angles C4'-P-C4' energy: -148.317 flat angles P-C4'-P energy: -88.342 tors. eta vs tors. theta energy: -209.381 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: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2043.805778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.805778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.519263 (E_RNA) where: Base-Base interactions energy: -1417.534 where: short stacking energy: -617.310 Base-Backbone interact. energy: 0.148 local terms energy: -628.133751 where: bonds (distance) C4'-P energy: -111.780 bonds (distance) P-C4' energy: -107.186 flat angles C4'-P-C4' energy: -137.161 flat angles P-C4'-P energy: -87.314 tors. eta vs tors. theta energy: -184.694 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1967.960932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.960932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.581535 (E_RNA) where: Base-Base interactions energy: -1374.249 where: short stacking energy: -561.150 Base-Backbone interact. energy: 0.972 local terms energy: -597.304416 where: bonds (distance) C4'-P energy: -97.902 bonds (distance) P-C4' energy: -94.975 flat angles C4'-P-C4' energy: -128.415 flat angles P-C4'-P energy: -91.371 tors. eta vs tors. theta energy: -184.641 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1826.565450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.565450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.153363 (E_RNA) where: Base-Base interactions energy: -1234.980 where: short stacking energy: -512.076 Base-Backbone interact. energy: -1.779 local terms energy: -594.394058 where: bonds (distance) C4'-P energy: -108.849 bonds (distance) P-C4' energy: -106.696 flat angles C4'-P-C4' energy: -135.371 flat angles P-C4'-P energy: -85.084 tors. eta vs tors. theta energy: -158.393 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1850.694066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.694066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.982193 (E_RNA) where: Base-Base interactions energy: -1268.833 where: short stacking energy: -530.515 Base-Backbone interact. energy: 1.175 local terms energy: -586.324482 where: bonds (distance) C4'-P energy: -104.973 bonds (distance) P-C4' energy: -102.868 flat angles C4'-P-C4' energy: -122.320 flat angles P-C4'-P energy: -79.568 tors. eta vs tors. theta energy: -176.595 Dist. restrs. and SS energy: 3.288 (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: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1734.777518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.777518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.010526 (E_RNA) where: Base-Base interactions energy: -1190.628 where: short stacking energy: -508.227 Base-Backbone interact. energy: -2.719 local terms energy: -545.663304 where: bonds (distance) C4'-P energy: -90.293 bonds (distance) P-C4' energy: -96.023 flat angles C4'-P-C4' energy: -118.990 flat angles P-C4'-P energy: -91.384 tors. eta vs tors. theta energy: -148.973 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1592.228257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.228257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.540140 (E_RNA) where: Base-Base interactions energy: -1112.554 where: short stacking energy: -463.645 Base-Backbone interact. energy: 0.491 local terms energy: -485.477658 where: bonds (distance) C4'-P energy: -81.835 bonds (distance) P-C4' energy: -113.400 flat angles C4'-P-C4' energy: -90.319 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -140.483 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1540.257761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.257761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.546654 (E_RNA) where: Base-Base interactions energy: -1042.470 where: short stacking energy: -430.632 Base-Backbone interact. energy: 0.101 local terms energy: -505.177723 where: bonds (distance) C4'-P energy: -92.677 bonds (distance) P-C4' energy: -103.315 flat angles C4'-P-C4' energy: -112.357 flat angles P-C4'-P energy: -81.070 tors. eta vs tors. theta energy: -115.759 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2284.341367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.341367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.986159 (E_RNA) where: Base-Base interactions energy: -1584.521 where: short stacking energy: -662.007 Base-Backbone interact. energy: -3.507 local terms energy: -698.957718 where: bonds (distance) C4'-P energy: -119.954 bonds (distance) P-C4' energy: -126.813 flat angles C4'-P-C4' energy: -147.907 flat angles P-C4'-P energy: -91.947 tors. eta vs tors. theta energy: -212.337 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2209.089233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.089233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.865197 (E_RNA) where: Base-Base interactions energy: -1523.239 where: short stacking energy: -657.440 Base-Backbone interact. energy: -3.324 local terms energy: -684.302526 where: bonds (distance) C4'-P energy: -116.443 bonds (distance) P-C4' energy: -122.227 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -96.367 tors. eta vs tors. theta energy: -206.279 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2179.780309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.780309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.451304 (E_RNA) where: Base-Base interactions energy: -1513.478 where: short stacking energy: -630.053 Base-Backbone interact. energy: -2.218 local terms energy: -672.754606 where: bonds (distance) C4'-P energy: -117.378 bonds (distance) P-C4' energy: -104.546 flat angles C4'-P-C4' energy: -143.828 flat angles P-C4'-P energy: -92.892 tors. eta vs tors. theta energy: -214.110 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2035.758298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.758298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.309475 (E_RNA) where: Base-Base interactions energy: -1415.389 where: short stacking energy: -589.704 Base-Backbone interact. energy: 2.883 local terms energy: -625.803522 where: bonds (distance) C4'-P energy: -104.651 bonds (distance) P-C4' energy: -118.996 flat angles C4'-P-C4' energy: -135.651 flat angles P-C4'-P energy: -78.365 tors. eta vs tors. theta energy: -188.141 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1989.285011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.285011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.835117 (E_RNA) where: Base-Base interactions energy: -1385.410 where: short stacking energy: -594.998 Base-Backbone interact. energy: -2.363 local terms energy: -605.061773 where: bonds (distance) C4'-P energy: -87.447 bonds (distance) P-C4' energy: -108.086 flat angles C4'-P-C4' energy: -138.469 flat angles P-C4'-P energy: -86.970 tors. eta vs tors. theta energy: -184.089 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1942.227205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.227205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.732274 (E_RNA) where: Base-Base interactions energy: -1356.761 where: short stacking energy: -576.670 Base-Backbone interact. energy: -0.737 local terms energy: -587.234294 where: bonds (distance) C4'-P energy: -112.125 bonds (distance) P-C4' energy: -101.716 flat angles C4'-P-C4' energy: -113.380 flat angles P-C4'-P energy: -67.250 tors. eta vs tors. theta energy: -192.764 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1715.250777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.250777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.071911 (E_RNA) where: Base-Base interactions energy: -1188.170 where: short stacking energy: -469.056 Base-Backbone interact. energy: 0.519 local terms energy: -531.421121 where: bonds (distance) C4'-P energy: -98.879 bonds (distance) P-C4' energy: -96.141 flat angles C4'-P-C4' energy: -130.963 flat angles P-C4'-P energy: -66.800 tors. eta vs tors. theta energy: -138.637 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1764.298663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.298663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.545689 (E_RNA) where: Base-Base interactions energy: -1248.093 where: short stacking energy: -498.834 Base-Backbone interact. energy: 0.411 local terms energy: -520.863806 where: bonds (distance) C4'-P energy: -85.235 bonds (distance) P-C4' energy: -91.062 flat angles C4'-P-C4' energy: -120.792 flat angles P-C4'-P energy: -66.039 tors. eta vs tors. theta energy: -157.736 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1605.247076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.247076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.104808 (E_RNA) where: Base-Base interactions energy: -1112.052 where: short stacking energy: -439.515 Base-Backbone interact. energy: -2.420 local terms energy: -502.632650 where: bonds (distance) C4'-P energy: -83.960 bonds (distance) P-C4' energy: -93.851 flat angles C4'-P-C4' energy: -122.297 flat angles P-C4'-P energy: -74.157 tors. eta vs tors. theta energy: -128.368 Dist. restrs. and SS energy: 11.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1481.716864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.716864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.025321 (E_RNA) where: Base-Base interactions energy: -1035.926 where: short stacking energy: -425.188 Base-Backbone interact. energy: -2.090 local terms energy: -448.009417 where: bonds (distance) C4'-P energy: -101.767 bonds (distance) P-C4' energy: -95.023 flat angles C4'-P-C4' energy: -98.887 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -117.197 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2303.509530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.509530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.423555 (E_RNA) where: Base-Base interactions energy: -1587.810 where: short stacking energy: -666.503 Base-Backbone interact. energy: -1.302 local terms energy: -716.311666 where: bonds (distance) C4'-P energy: -135.127 bonds (distance) P-C4' energy: -125.305 flat angles C4'-P-C4' energy: -142.518 flat angles P-C4'-P energy: -102.524 tors. eta vs tors. theta energy: -210.837 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2195.933801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.933801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.769121 (E_RNA) where: Base-Base interactions energy: -1508.831 where: short stacking energy: -645.508 Base-Backbone interact. energy: -1.296 local terms energy: -688.642501 where: bonds (distance) C4'-P energy: -120.708 bonds (distance) P-C4' energy: -133.198 flat angles C4'-P-C4' energy: -135.656 flat angles P-C4'-P energy: -91.600 tors. eta vs tors. theta energy: -207.480 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2137.455004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.455004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.696641 (E_RNA) where: Base-Base interactions energy: -1473.602 where: short stacking energy: -618.744 Base-Backbone interact. energy: -1.808 local terms energy: -670.287136 where: bonds (distance) C4'-P energy: -111.642 bonds (distance) P-C4' energy: -114.515 flat angles C4'-P-C4' energy: -138.968 flat angles P-C4'-P energy: -93.919 tors. eta vs tors. theta energy: -211.242 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2067.279719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.279719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.039157 (E_RNA) where: Base-Base interactions energy: -1426.570 where: short stacking energy: -592.457 Base-Backbone interact. energy: -1.200 local terms energy: -641.269812 where: bonds (distance) C4'-P energy: -104.707 bonds (distance) P-C4' energy: -121.278 flat angles C4'-P-C4' energy: -130.425 flat angles P-C4'-P energy: -91.677 tors. eta vs tors. theta energy: -193.183 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1967.883272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.883272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.389200 (E_RNA) where: Base-Base interactions energy: -1329.378 where: short stacking energy: -546.860 Base-Backbone interact. energy: -0.070 local terms energy: -638.940684 where: bonds (distance) C4'-P energy: -113.193 bonds (distance) P-C4' energy: -118.231 flat angles C4'-P-C4' energy: -137.919 flat angles P-C4'-P energy: -92.489 tors. eta vs tors. theta energy: -177.109 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1911.781910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.781910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.850625 (E_RNA) where: Base-Base interactions energy: -1340.267 where: short stacking energy: -568.652 Base-Backbone interact. energy: -0.501 local terms energy: -576.082639 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -107.378 flat angles C4'-P-C4' energy: -125.040 flat angles P-C4'-P energy: -74.782 tors. eta vs tors. theta energy: -180.820 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1780.378352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.378352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.427327 (E_RNA) where: Base-Base interactions energy: -1237.723 where: short stacking energy: -518.811 Base-Backbone interact. energy: -1.580 local terms energy: -547.124432 where: bonds (distance) C4'-P energy: -89.563 bonds (distance) P-C4' energy: -111.442 flat angles C4'-P-C4' energy: -106.923 flat angles P-C4'-P energy: -80.957 tors. eta vs tors. theta energy: -158.240 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1776.166469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.166469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.774618 (E_RNA) where: Base-Base interactions energy: -1211.997 where: short stacking energy: -495.963 Base-Backbone interact. energy: -2.799 local terms energy: -564.978306 where: bonds (distance) C4'-P energy: -81.259 bonds (distance) P-C4' energy: -99.521 flat angles C4'-P-C4' energy: -130.350 flat angles P-C4'-P energy: -81.119 tors. eta vs tors. theta energy: -172.729 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1650.743588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.743588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.541547 (E_RNA) where: Base-Base interactions energy: -1144.183 where: short stacking energy: -473.239 Base-Backbone interact. energy: -1.965 local terms energy: -507.393779 where: bonds (distance) C4'-P energy: -94.345 bonds (distance) P-C4' energy: -99.189 flat angles C4'-P-C4' energy: -108.476 flat angles P-C4'-P energy: -59.866 tors. eta vs tors. theta energy: -145.516 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1526.524241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.524241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.389665 (E_RNA) where: Base-Base interactions energy: -1060.774 where: short stacking energy: -431.409 Base-Backbone interact. energy: 1.622 local terms energy: -478.236917 where: bonds (distance) C4'-P energy: -96.618 bonds (distance) P-C4' energy: -83.558 flat angles C4'-P-C4' energy: -104.833 flat angles P-C4'-P energy: -65.276 tors. eta vs tors. theta energy: -127.953 Dist. restrs. and SS energy: 10.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2306.556793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.556793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.586205 (E_RNA) where: Base-Base interactions energy: -1588.024 where: short stacking energy: -659.762 Base-Backbone interact. energy: -4.630 local terms energy: -715.931677 where: bonds (distance) C4'-P energy: -112.316 bonds (distance) P-C4' energy: -139.095 flat angles C4'-P-C4' energy: -149.355 flat angles P-C4'-P energy: -102.668 tors. eta vs tors. theta energy: -212.497 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2198.284784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.284784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.354470 (E_RNA) where: Base-Base interactions energy: -1527.881 where: short stacking energy: -655.729 Base-Backbone interact. energy: -1.021 local terms energy: -670.453110 where: bonds (distance) C4'-P energy: -119.382 bonds (distance) P-C4' energy: -109.550 flat angles C4'-P-C4' energy: -150.801 flat angles P-C4'-P energy: -83.383 tors. eta vs tors. theta energy: -207.336 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2132.499887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.499887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.159878 (E_RNA) where: Base-Base interactions energy: -1473.635 where: short stacking energy: -628.387 Base-Backbone interact. energy: 3.458 local terms energy: -670.982237 where: bonds (distance) C4'-P energy: -116.677 bonds (distance) P-C4' energy: -130.919 flat angles C4'-P-C4' energy: -133.876 flat angles P-C4'-P energy: -87.335 tors. eta vs tors. theta energy: -202.175 Dist. restrs. and SS energy: 8.660 (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: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2040.320093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.320093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.158321 (E_RNA) where: Base-Base interactions energy: -1387.448 where: short stacking energy: -587.744 Base-Backbone interact. energy: -1.683 local terms energy: -654.027238 where: bonds (distance) C4'-P energy: -114.424 bonds (distance) P-C4' energy: -118.492 flat angles C4'-P-C4' energy: -135.650 flat angles P-C4'-P energy: -87.453 tors. eta vs tors. theta energy: -198.008 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1939.603556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.603556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.006885 (E_RNA) where: Base-Base interactions energy: -1339.980 where: short stacking energy: -555.523 Base-Backbone interact. energy: 0.336 local terms energy: -607.363056 where: bonds (distance) C4'-P energy: -102.611 bonds (distance) P-C4' energy: -115.314 flat angles C4'-P-C4' energy: -123.157 flat angles P-C4'-P energy: -81.935 tors. eta vs tors. theta energy: -184.346 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1969.848580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.848580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.251451 (E_RNA) where: Base-Base interactions energy: -1349.227 where: short stacking energy: -583.215 Base-Backbone interact. energy: 0.514 local terms energy: -623.537952 where: bonds (distance) C4'-P energy: -113.681 bonds (distance) P-C4' energy: -106.870 flat angles C4'-P-C4' energy: -132.165 flat angles P-C4'-P energy: -86.566 tors. eta vs tors. theta energy: -184.256 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1739.446233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.446233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.198478 (E_RNA) where: Base-Base interactions energy: -1198.997 where: short stacking energy: -503.842 Base-Backbone interact. energy: 0.551 local terms energy: -545.752334 where: bonds (distance) C4'-P energy: -99.178 bonds (distance) P-C4' energy: -111.313 flat angles C4'-P-C4' energy: -117.668 flat angles P-C4'-P energy: -70.929 tors. eta vs tors. theta energy: -146.664 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1718.231008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.231008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.786712 (E_RNA) where: Base-Base interactions energy: -1180.513 where: short stacking energy: -490.460 Base-Backbone interact. energy: 1.713 local terms energy: -544.987246 where: bonds (distance) C4'-P energy: -90.080 bonds (distance) P-C4' energy: -111.509 flat angles C4'-P-C4' energy: -116.247 flat angles P-C4'-P energy: -74.223 tors. eta vs tors. theta energy: -152.928 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1615.803171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.803171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.558385 (E_RNA) where: Base-Base interactions energy: -1107.216 where: short stacking energy: -461.534 Base-Backbone interact. energy: -3.917 local terms energy: -515.424823 where: bonds (distance) C4'-P energy: -86.559 bonds (distance) P-C4' energy: -85.828 flat angles C4'-P-C4' energy: -119.044 flat angles P-C4'-P energy: -76.579 tors. eta vs tors. theta energy: -147.414 Dist. restrs. and SS energy: 10.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1535.891601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.891601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.488133 (E_RNA) where: Base-Base interactions energy: -1024.399 where: short stacking energy: -421.356 Base-Backbone interact. energy: -2.000 local terms energy: -515.089164 where: bonds (distance) C4'-P energy: -70.496 bonds (distance) P-C4' energy: -122.039 flat angles C4'-P-C4' energy: -108.326 flat angles P-C4'-P energy: -86.614 tors. eta vs tors. theta energy: -127.614 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2308.538024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.538024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.668112 (E_RNA) where: Base-Base interactions energy: -1602.155 where: short stacking energy: -655.750 Base-Backbone interact. energy: 0.368 local terms energy: -711.880540 where: bonds (distance) C4'-P energy: -122.960 bonds (distance) P-C4' energy: -128.644 flat angles C4'-P-C4' energy: -146.244 flat angles P-C4'-P energy: -102.435 tors. eta vs tors. theta energy: -211.598 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2210.665232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.665232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.938746 (E_RNA) where: Base-Base interactions energy: -1527.693 where: short stacking energy: -623.791 Base-Backbone interact. energy: 1.156 local terms energy: -687.402251 where: bonds (distance) C4'-P energy: -120.753 bonds (distance) P-C4' energy: -130.463 flat angles C4'-P-C4' energy: -141.130 flat angles P-C4'-P energy: -98.929 tors. eta vs tors. theta energy: -196.127 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2136.084548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.084548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.918786 (E_RNA) where: Base-Base interactions energy: -1498.545 where: short stacking energy: -623.402 Base-Backbone interact. energy: -0.108 local terms energy: -645.265776 where: bonds (distance) C4'-P energy: -111.926 bonds (distance) P-C4' energy: -109.310 flat angles C4'-P-C4' energy: -134.044 flat angles P-C4'-P energy: -83.581 tors. eta vs tors. theta energy: -206.404 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2042.084548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.084548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.323119 (E_RNA) where: Base-Base interactions energy: -1377.555 where: short stacking energy: -616.652 Base-Backbone interact. energy: -3.074 local terms energy: -663.693246 where: bonds (distance) C4'-P energy: -122.925 bonds (distance) P-C4' energy: -113.985 flat angles C4'-P-C4' energy: -128.200 flat angles P-C4'-P energy: -96.486 tors. eta vs tors. theta energy: -202.097 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2026.301843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.301843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.299535 (E_RNA) where: Base-Base interactions energy: -1406.656 where: short stacking energy: -603.011 Base-Backbone interact. energy: -1.260 local terms energy: -620.384063 where: bonds (distance) C4'-P energy: -105.768 bonds (distance) P-C4' energy: -103.347 flat angles C4'-P-C4' energy: -134.394 flat angles P-C4'-P energy: -86.026 tors. eta vs tors. theta energy: -190.849 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1903.238077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.238077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.819181 (E_RNA) where: Base-Base interactions energy: -1328.989 where: short stacking energy: -550.260 Base-Backbone interact. energy: -1.536 local terms energy: -580.293651 where: bonds (distance) C4'-P energy: -101.471 bonds (distance) P-C4' energy: -91.159 flat angles C4'-P-C4' energy: -121.505 flat angles P-C4'-P energy: -93.946 tors. eta vs tors. theta energy: -172.212 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1763.487402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.487402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.755691 (E_RNA) where: Base-Base interactions energy: -1212.650 where: short stacking energy: -504.913 Base-Backbone interact. energy: 0.122 local terms energy: -555.227836 where: bonds (distance) C4'-P energy: -109.950 bonds (distance) P-C4' energy: -104.846 flat angles C4'-P-C4' energy: -115.140 flat angles P-C4'-P energy: -68.551 tors. eta vs tors. theta energy: -156.741 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1678.161251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.161251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.514929 (E_RNA) where: Base-Base interactions energy: -1142.120 where: short stacking energy: -462.571 Base-Backbone interact. energy: -1.705 local terms energy: -546.689738 where: bonds (distance) C4'-P energy: -103.756 bonds (distance) P-C4' energy: -112.103 flat angles C4'-P-C4' energy: -120.113 flat angles P-C4'-P energy: -73.914 tors. eta vs tors. theta energy: -136.804 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1554.862598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.862598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.785691 (E_RNA) where: Base-Base interactions energy: -1062.887 where: short stacking energy: -427.617 Base-Backbone interact. energy: -0.547 local terms energy: -500.350756 where: bonds (distance) C4'-P energy: -94.855 bonds (distance) P-C4' energy: -95.703 flat angles C4'-P-C4' energy: -115.683 flat angles P-C4'-P energy: -66.599 tors. eta vs tors. theta energy: -127.511 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1534.207333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.207333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.714239 (E_RNA) where: Base-Base interactions energy: -1085.494 where: short stacking energy: -434.318 Base-Backbone interact. energy: 3.118 local terms energy: -467.338340 where: bonds (distance) C4'-P energy: -95.392 bonds (distance) P-C4' energy: -89.539 flat angles C4'-P-C4' energy: -92.830 flat angles P-C4'-P energy: -68.620 tors. eta vs tors. theta energy: -120.957 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2288.060552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.060552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.245177 (E_RNA) where: Base-Base interactions energy: -1575.864 where: short stacking energy: -646.179 Base-Backbone interact. energy: -4.585 local terms energy: -709.795862 where: bonds (distance) C4'-P energy: -128.517 bonds (distance) P-C4' energy: -129.806 flat angles C4'-P-C4' energy: -145.535 flat angles P-C4'-P energy: -94.115 tors. eta vs tors. theta energy: -211.822 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2188.584430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.584430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.467574 (E_RNA) where: Base-Base interactions energy: -1481.070 where: short stacking energy: -646.232 Base-Backbone interact. energy: 2.597 local terms energy: -711.994828 where: bonds (distance) C4'-P energy: -119.003 bonds (distance) P-C4' energy: -127.610 flat angles C4'-P-C4' energy: -143.022 flat angles P-C4'-P energy: -106.317 tors. eta vs tors. theta energy: -216.043 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2158.332063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.332063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.197339 (E_RNA) where: Base-Base interactions energy: -1491.830 where: short stacking energy: -631.213 Base-Backbone interact. energy: -0.782 local terms energy: -670.584939 where: bonds (distance) C4'-P energy: -115.984 bonds (distance) P-C4' energy: -91.665 flat angles C4'-P-C4' energy: -154.739 flat angles P-C4'-P energy: -98.551 tors. eta vs tors. theta energy: -209.647 Dist. restrs. and SS energy: 4.865 (S_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: 445 Temperature: 1.050000 Total energy: -2061.404613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.404613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.252684 (E_RNA) where: Base-Base interactions energy: -1420.547 where: short stacking energy: -595.132 Base-Backbone interact. energy: -2.319 local terms energy: -640.386344 where: bonds (distance) C4'-P energy: -115.206 bonds (distance) P-C4' energy: -113.727 flat angles C4'-P-C4' energy: -136.654 flat angles P-C4'-P energy: -82.787 tors. eta vs tors. theta energy: -192.011 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2018.213610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.213610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.668319 (E_RNA) where: Base-Base interactions energy: -1457.298 where: short stacking energy: -599.710 Base-Backbone interact. energy: -1.975 local terms energy: -561.395733 where: bonds (distance) C4'-P energy: -99.086 bonds (distance) P-C4' energy: -83.327 flat angles C4'-P-C4' energy: -119.736 flat angles P-C4'-P energy: -83.649 tors. eta vs tors. theta energy: -175.599 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1837.279637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.279637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.463827 (E_RNA) where: Base-Base interactions energy: -1265.440 where: short stacking energy: -530.416 Base-Backbone interact. energy: 0.853 local terms energy: -575.876445 where: bonds (distance) C4'-P energy: -100.419 bonds (distance) P-C4' energy: -101.538 flat angles C4'-P-C4' energy: -130.802 flat angles P-C4'-P energy: -72.469 tors. eta vs tors. theta energy: -170.649 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1839.648065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.648065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.769532 (E_RNA) where: Base-Base interactions energy: -1260.424 where: short stacking energy: -500.616 Base-Backbone interact. energy: -1.297 local terms energy: -580.049301 where: bonds (distance) C4'-P energy: -108.865 bonds (distance) P-C4' energy: -108.714 flat angles C4'-P-C4' energy: -123.280 flat angles P-C4'-P energy: -80.645 tors. eta vs tors. theta energy: -158.545 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1674.457417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.457417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.202717 (E_RNA) where: Base-Base interactions energy: -1107.530 where: short stacking energy: -442.548 Base-Backbone interact. energy: -3.322 local terms energy: -567.350917 where: bonds (distance) C4'-P energy: -120.437 bonds (distance) P-C4' energy: -112.808 flat angles C4'-P-C4' energy: -111.048 flat angles P-C4'-P energy: -77.970 tors. eta vs tors. theta energy: -145.088 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1563.186676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.186676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.318598 (E_RNA) where: Base-Base interactions energy: -1057.172 where: short stacking energy: -411.071 Base-Backbone interact. energy: -3.112 local terms energy: -510.035184 where: bonds (distance) C4'-P energy: -95.711 bonds (distance) P-C4' energy: -100.211 flat angles C4'-P-C4' energy: -111.821 flat angles P-C4'-P energy: -69.096 tors. eta vs tors. theta energy: -133.196 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1506.766358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.766358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.347104 (E_RNA) where: Base-Base interactions energy: -1047.605 where: short stacking energy: -425.910 Base-Backbone interact. energy: 5.182 local terms energy: -473.923946 where: bonds (distance) C4'-P energy: -99.390 bonds (distance) P-C4' energy: -104.741 flat angles C4'-P-C4' energy: -104.694 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -105.885 Dist. restrs. and SS energy: 9.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2290.163545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.163545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.319395 (E_RNA) where: Base-Base interactions energy: -1586.883 where: short stacking energy: -655.114 Base-Backbone interact. energy: -2.109 local terms energy: -704.327362 where: bonds (distance) C4'-P energy: -133.063 bonds (distance) P-C4' energy: -121.104 flat angles C4'-P-C4' energy: -130.714 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -222.898 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2191.258096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.258096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.572684 (E_RNA) where: Base-Base interactions energy: -1511.498 where: short stacking energy: -651.499 Base-Backbone interact. energy: -0.565 local terms energy: -681.510073 where: bonds (distance) C4'-P energy: -109.342 bonds (distance) P-C4' energy: -118.812 flat angles C4'-P-C4' energy: -139.704 flat angles P-C4'-P energy: -99.467 tors. eta vs tors. theta energy: -214.185 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2151.131520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.131520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.709518 (E_RNA) where: Base-Base interactions energy: -1485.922 where: short stacking energy: -624.994 Base-Backbone interact. energy: -1.697 local terms energy: -670.089976 where: bonds (distance) C4'-P energy: -111.540 bonds (distance) P-C4' energy: -124.710 flat angles C4'-P-C4' energy: -142.907 flat angles P-C4'-P energy: -88.114 tors. eta vs tors. theta energy: -202.819 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2089.442099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.442099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.117850 (E_RNA) where: Base-Base interactions energy: -1438.069 where: short stacking energy: -619.587 Base-Backbone interact. energy: -0.725 local terms energy: -653.324040 where: bonds (distance) C4'-P energy: -113.527 bonds (distance) P-C4' energy: -114.257 flat angles C4'-P-C4' energy: -135.375 flat angles P-C4'-P energy: -93.000 tors. eta vs tors. theta energy: -197.165 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1838.651726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.651726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.120982 (E_RNA) where: Base-Base interactions energy: -1281.401 where: short stacking energy: -531.956 Base-Backbone interact. energy: -2.616 local terms energy: -557.103944 where: bonds (distance) C4'-P energy: -106.544 bonds (distance) P-C4' energy: -94.738 flat angles C4'-P-C4' energy: -117.911 flat angles P-C4'-P energy: -89.565 tors. eta vs tors. theta energy: -148.347 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1957.398135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.398135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.762180 (E_RNA) where: Base-Base interactions energy: -1366.454 where: short stacking energy: -573.014 Base-Backbone interact. energy: 3.424 local terms energy: -597.732338 where: bonds (distance) C4'-P energy: -93.870 bonds (distance) P-C4' energy: -104.845 flat angles C4'-P-C4' energy: -123.411 flat angles P-C4'-P energy: -89.289 tors. eta vs tors. theta energy: -186.318 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1816.452100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.452100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.973992 (E_RNA) where: Base-Base interactions energy: -1234.416 where: short stacking energy: -520.190 Base-Backbone interact. energy: -0.812 local terms energy: -584.745592 where: bonds (distance) C4'-P energy: -95.754 bonds (distance) P-C4' energy: -121.745 flat angles C4'-P-C4' energy: -130.714 flat angles P-C4'-P energy: -74.136 tors. eta vs tors. theta energy: -162.398 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1701.100953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.100953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.676857 (E_RNA) where: Base-Base interactions energy: -1136.288 where: short stacking energy: -468.344 Base-Backbone interact. energy: -2.476 local terms energy: -565.912530 where: bonds (distance) C4'-P energy: -96.449 bonds (distance) P-C4' energy: -123.204 flat angles C4'-P-C4' energy: -121.983 flat angles P-C4'-P energy: -83.727 tors. eta vs tors. theta energy: -140.550 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1614.098596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.098596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.094171 (E_RNA) where: Base-Base interactions energy: -1100.579 where: short stacking energy: -453.918 Base-Backbone interact. energy: -0.176 local terms energy: -515.339241 where: bonds (distance) C4'-P energy: -96.053 bonds (distance) P-C4' energy: -109.402 flat angles C4'-P-C4' energy: -119.421 flat angles P-C4'-P energy: -65.858 tors. eta vs tors. theta energy: -124.605 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1497.065001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.065001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.389266 (E_RNA) where: Base-Base interactions energy: -1012.021 where: short stacking energy: -428.351 Base-Backbone interact. energy: 0.279 local terms energy: -495.646932 where: bonds (distance) C4'-P energy: -92.930 bonds (distance) P-C4' energy: -112.839 flat angles C4'-P-C4' energy: -101.357 flat angles P-C4'-P energy: -77.446 tors. eta vs tors. theta energy: -111.075 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2316.863597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.863597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.538993 (E_RNA) where: Base-Base interactions energy: -1602.330 where: short stacking energy: -653.374 Base-Backbone interact. energy: -0.709 local terms energy: -716.500059 where: bonds (distance) C4'-P energy: -134.708 bonds (distance) P-C4' energy: -122.465 flat angles C4'-P-C4' energy: -146.585 flat angles P-C4'-P energy: -104.969 tors. eta vs tors. theta energy: -207.773 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2206.085378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.085378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.503819 (E_RNA) where: Base-Base interactions energy: -1516.194 where: short stacking energy: -642.000 Base-Backbone interact. energy: -2.103 local terms energy: -691.206807 where: bonds (distance) C4'-P energy: -108.675 bonds (distance) P-C4' energy: -115.701 flat angles C4'-P-C4' energy: -150.270 flat angles P-C4'-P energy: -105.461 tors. eta vs tors. theta energy: -211.099 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2140.241235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.241235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.810182 (E_RNA) where: Base-Base interactions energy: -1488.222 where: short stacking energy: -637.606 Base-Backbone interact. energy: -1.559 local terms energy: -657.029141 where: bonds (distance) C4'-P energy: -124.140 bonds (distance) P-C4' energy: -111.212 flat angles C4'-P-C4' energy: -131.769 flat angles P-C4'-P energy: -88.705 tors. eta vs tors. theta energy: -201.204 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2080.938184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.938184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.089505 (E_RNA) where: Base-Base interactions energy: -1452.400 where: short stacking energy: -597.066 Base-Backbone interact. energy: -2.090 local terms energy: -629.599224 where: bonds (distance) C4'-P energy: -104.143 bonds (distance) P-C4' energy: -110.765 flat angles C4'-P-C4' energy: -136.118 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -196.568 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1896.153030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.153030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.405842 (E_RNA) where: Base-Base interactions energy: -1301.477 where: short stacking energy: -532.924 Base-Backbone interact. energy: -1.773 local terms energy: -595.155698 where: bonds (distance) C4'-P energy: -98.520 bonds (distance) P-C4' energy: -116.207 flat angles C4'-P-C4' energy: -131.013 flat angles P-C4'-P energy: -88.656 tors. eta vs tors. theta energy: -160.759 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1938.997253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.997253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.376619 (E_RNA) where: Base-Base interactions energy: -1342.480 where: short stacking energy: -570.718 Base-Backbone interact. energy: 0.644 local terms energy: -601.539798 where: bonds (distance) C4'-P energy: -100.890 bonds (distance) P-C4' energy: -107.429 flat angles C4'-P-C4' energy: -129.684 flat angles P-C4'-P energy: -87.343 tors. eta vs tors. theta energy: -176.193 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1859.975870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.975870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.500600 (E_RNA) where: Base-Base interactions energy: -1296.823 where: short stacking energy: -532.884 Base-Backbone interact. energy: -2.255 local terms energy: -563.423262 where: bonds (distance) C4'-P energy: -97.981 bonds (distance) P-C4' energy: -98.954 flat angles C4'-P-C4' energy: -125.551 flat angles P-C4'-P energy: -85.903 tors. eta vs tors. theta energy: -155.034 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1706.115790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.700961 (E_RNA) where: Base-Base interactions energy: -1172.659 where: short stacking energy: -480.740 Base-Backbone interact. energy: 0.249 local terms energy: -536.291390 where: bonds (distance) C4'-P energy: -94.581 bonds (distance) P-C4' energy: -108.940 flat angles C4'-P-C4' energy: -117.118 flat angles P-C4'-P energy: -72.143 tors. eta vs tors. theta energy: -143.510 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1544.008456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.008456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.437079 (E_RNA) where: Base-Base interactions energy: -1046.048 where: short stacking energy: -444.327 Base-Backbone interact. energy: 6.346 local terms energy: -507.735250 where: bonds (distance) C4'-P energy: -98.831 bonds (distance) P-C4' energy: -105.194 flat angles C4'-P-C4' energy: -103.311 flat angles P-C4'-P energy: -76.284 tors. eta vs tors. theta energy: -124.115 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1512.586274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.586274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.332074 (E_RNA) where: Base-Base interactions energy: -1029.569 where: short stacking energy: -425.489 Base-Backbone interact. energy: -2.312 local terms energy: -490.450249 where: bonds (distance) C4'-P energy: -108.827 bonds (distance) P-C4' energy: -88.341 flat angles C4'-P-C4' energy: -103.737 flat angles P-C4'-P energy: -66.050 tors. eta vs tors. theta energy: -123.496 Dist. restrs. and SS energy: 9.746 (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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2265.354420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.354420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.421783 (E_RNA) where: Base-Base interactions energy: -1544.900 where: short stacking energy: -645.727 Base-Backbone interact. energy: 3.764 local terms energy: -726.285871 where: bonds (distance) C4'-P energy: -125.393 bonds (distance) P-C4' energy: -132.069 flat angles C4'-P-C4' energy: -143.085 flat angles P-C4'-P energy: -104.423 tors. eta vs tors. theta energy: -221.316 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2261.282275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.282275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.904945 (E_RNA) where: Base-Base interactions energy: -1602.339 where: short stacking energy: -653.906 Base-Backbone interact. energy: -3.595 local terms energy: -657.970151 where: bonds (distance) C4'-P energy: -97.721 bonds (distance) P-C4' energy: -112.030 flat angles C4'-P-C4' energy: -137.024 flat angles P-C4'-P energy: -97.491 tors. eta vs tors. theta energy: -213.704 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2132.437198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.437198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.123345 (E_RNA) where: Base-Base interactions energy: -1488.209 where: short stacking energy: -602.774 Base-Backbone interact. energy: -2.400 local terms energy: -645.514699 where: bonds (distance) C4'-P energy: -108.106 bonds (distance) P-C4' energy: -102.775 flat angles C4'-P-C4' energy: -151.248 flat angles P-C4'-P energy: -89.856 tors. eta vs tors. theta energy: -193.530 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2046.110460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.110460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.118353 (E_RNA) where: Base-Base interactions energy: -1396.151 where: short stacking energy: -585.757 Base-Backbone interact. energy: -0.380 local terms energy: -652.586838 where: bonds (distance) C4'-P energy: -106.274 bonds (distance) P-C4' energy: -121.178 flat angles C4'-P-C4' energy: -139.276 flat angles P-C4'-P energy: -101.965 tors. eta vs tors. theta energy: -183.894 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: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2013.574122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.574122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.127195 (E_RNA) where: Base-Base interactions energy: -1379.670 where: short stacking energy: -570.657 Base-Backbone interact. energy: 0.694 local terms energy: -639.150715 where: bonds (distance) C4'-P energy: -118.373 bonds (distance) P-C4' energy: -111.770 flat angles C4'-P-C4' energy: -138.887 flat angles P-C4'-P energy: -82.018 tors. eta vs tors. theta energy: -188.102 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1841.994392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.994392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.480746 (E_RNA) where: Base-Base interactions energy: -1248.636 where: short stacking energy: -519.017 Base-Backbone interact. energy: -0.433 local terms energy: -595.412318 where: bonds (distance) C4'-P energy: -117.390 bonds (distance) P-C4' energy: -114.813 flat angles C4'-P-C4' energy: -128.977 flat angles P-C4'-P energy: -77.688 tors. eta vs tors. theta energy: -156.544 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1849.075975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.075975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.047179 (E_RNA) where: Base-Base interactions energy: -1278.041 where: short stacking energy: -521.979 Base-Backbone interact. energy: -2.239 local terms energy: -571.766548 where: bonds (distance) C4'-P energy: -111.714 bonds (distance) P-C4' energy: -119.305 flat angles C4'-P-C4' energy: -115.537 flat angles P-C4'-P energy: -60.256 tors. eta vs tors. theta energy: -164.956 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1714.974074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.974074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.192109 (E_RNA) where: Base-Base interactions energy: -1195.706 where: short stacking energy: -484.789 Base-Backbone interact. energy: -1.692 local terms energy: -520.794045 where: bonds (distance) C4'-P energy: -91.344 bonds (distance) P-C4' energy: -101.384 flat angles C4'-P-C4' energy: -123.101 flat angles P-C4'-P energy: -75.950 tors. eta vs tors. theta energy: -129.016 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1545.226256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.226256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.912079 (E_RNA) where: Base-Base interactions energy: -1031.869 where: short stacking energy: -433.700 Base-Backbone interact. energy: -1.218 local terms energy: -521.825196 where: bonds (distance) C4'-P energy: -104.469 bonds (distance) P-C4' energy: -111.294 flat angles C4'-P-C4' energy: -111.560 flat angles P-C4'-P energy: -67.092 tors. eta vs tors. theta energy: -127.410 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1463.054302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.054302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.944626 (E_RNA) where: Base-Base interactions energy: -1013.110 where: short stacking energy: -407.497 Base-Backbone interact. energy: 1.774 local terms energy: -456.608538 where: bonds (distance) C4'-P energy: -81.992 bonds (distance) P-C4' energy: -104.482 flat angles C4'-P-C4' energy: -105.493 flat angles P-C4'-P energy: -51.794 tors. eta vs tors. theta energy: -112.848 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2237.262727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.262727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.654543 (E_RNA) where: Base-Base interactions energy: -1540.073 where: short stacking energy: -664.616 Base-Backbone interact. energy: -1.973 local terms energy: -697.608579 where: bonds (distance) C4'-P energy: -126.408 bonds (distance) P-C4' energy: -119.892 flat angles C4'-P-C4' energy: -146.850 flat angles P-C4'-P energy: -89.877 tors. eta vs tors. theta energy: -214.580 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2280.859251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.859251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.911197 (E_RNA) where: Base-Base interactions energy: -1578.470 where: short stacking energy: -662.141 Base-Backbone interact. energy: -3.177 local terms energy: -701.264386 where: bonds (distance) C4'-P energy: -113.215 bonds (distance) P-C4' energy: -134.397 flat angles C4'-P-C4' energy: -142.044 flat angles P-C4'-P energy: -95.864 tors. eta vs tors. theta energy: -215.744 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2135.060678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.060678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.953512 (E_RNA) where: Base-Base interactions energy: -1471.486 where: short stacking energy: -620.815 Base-Backbone interact. energy: -2.404 local terms energy: -666.063829 where: bonds (distance) C4'-P energy: -121.688 bonds (distance) P-C4' energy: -111.290 flat angles C4'-P-C4' energy: -141.674 flat angles P-C4'-P energy: -92.677 tors. eta vs tors. theta energy: -198.735 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2075.044275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.044275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.321992 (E_RNA) where: Base-Base interactions energy: -1424.733 where: short stacking energy: -609.550 Base-Backbone interact. energy: -0.316 local terms energy: -651.272269 where: bonds (distance) C4'-P energy: -122.987 bonds (distance) P-C4' energy: -114.892 flat angles C4'-P-C4' energy: -135.359 flat angles P-C4'-P energy: -81.146 tors. eta vs tors. theta energy: -196.888 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2019.032200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.032200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.469541 (E_RNA) where: Base-Base interactions energy: -1414.653 where: short stacking energy: -597.085 Base-Backbone interact. energy: -0.797 local terms energy: -606.019514 where: bonds (distance) C4'-P energy: -100.486 bonds (distance) P-C4' energy: -98.200 flat angles C4'-P-C4' energy: -138.833 flat angles P-C4'-P energy: -87.378 tors. eta vs tors. theta energy: -181.123 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1873.391772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.391772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.219238 (E_RNA) where: Base-Base interactions energy: -1288.034 where: short stacking energy: -529.276 Base-Backbone interact. energy: 0.038 local terms energy: -588.222828 where: bonds (distance) C4'-P energy: -98.832 bonds (distance) P-C4' energy: -116.462 flat angles C4'-P-C4' energy: -125.322 flat angles P-C4'-P energy: -84.437 tors. eta vs tors. theta energy: -163.169 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1780.569739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.569739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.706052 (E_RNA) where: Base-Base interactions energy: -1233.631 where: short stacking energy: -516.023 Base-Backbone interact. energy: -1.605 local terms energy: -552.469400 where: bonds (distance) C4'-P energy: -101.244 bonds (distance) P-C4' energy: -107.117 flat angles C4'-P-C4' energy: -121.811 flat angles P-C4'-P energy: -63.783 tors. eta vs tors. theta energy: -158.515 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1622.784560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.784560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.139798 (E_RNA) where: Base-Base interactions energy: -1110.700 where: short stacking energy: -436.750 Base-Backbone interact. energy: -3.968 local terms energy: -510.471166 where: bonds (distance) C4'-P energy: -103.942 bonds (distance) P-C4' energy: -99.131 flat angles C4'-P-C4' energy: -102.205 flat angles P-C4'-P energy: -81.074 tors. eta vs tors. theta energy: -124.119 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1558.300715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.300715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.754750 (E_RNA) where: Base-Base interactions energy: -1085.352 where: short stacking energy: -469.629 Base-Backbone interact. energy: 2.689 local terms energy: -486.091162 where: bonds (distance) C4'-P energy: -97.977 bonds (distance) P-C4' energy: -95.215 flat angles C4'-P-C4' energy: -111.802 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -132.223 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1518.135551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.135551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.584669 (E_RNA) where: Base-Base interactions energy: -1031.215 where: short stacking energy: -416.561 Base-Backbone interact. energy: -0.786 local terms energy: -489.584365 where: bonds (distance) C4'-P energy: -94.687 bonds (distance) P-C4' energy: -85.451 flat angles C4'-P-C4' energy: -122.516 flat angles P-C4'-P energy: -72.478 tors. eta vs tors. theta energy: -114.453 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2232.488834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.488834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.644055 (E_RNA) where: Base-Base interactions energy: -1524.887 where: short stacking energy: -639.583 Base-Backbone interact. energy: -1.868 local terms energy: -706.889595 where: bonds (distance) C4'-P energy: -125.014 bonds (distance) P-C4' energy: -112.100 flat angles C4'-P-C4' energy: -152.618 flat angles P-C4'-P energy: -101.669 tors. eta vs tors. theta energy: -215.488 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2294.262362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.262362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.397825 (E_RNA) where: Base-Base interactions energy: -1607.343 where: short stacking energy: -654.096 Base-Backbone interact. energy: -1.355 local terms energy: -686.699729 where: bonds (distance) C4'-P energy: -113.402 bonds (distance) P-C4' energy: -115.482 flat angles C4'-P-C4' energy: -146.751 flat angles P-C4'-P energy: -94.834 tors. eta vs tors. theta energy: -216.230 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2126.800092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.800092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.571267 (E_RNA) where: Base-Base interactions energy: -1462.464 where: short stacking energy: -638.963 Base-Backbone interact. energy: -1.276 local terms energy: -667.831863 where: bonds (distance) C4'-P energy: -114.116 bonds (distance) P-C4' energy: -117.193 flat angles C4'-P-C4' energy: -138.960 flat angles P-C4'-P energy: -86.349 tors. eta vs tors. theta energy: -211.215 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2066.130306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.130306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.419712 (E_RNA) where: Base-Base interactions energy: -1429.824 where: short stacking energy: -588.865 Base-Backbone interact. energy: -1.491 local terms energy: -638.104272 where: bonds (distance) C4'-P energy: -133.006 bonds (distance) P-C4' energy: -115.186 flat angles C4'-P-C4' energy: -126.178 flat angles P-C4'-P energy: -74.748 tors. eta vs tors. theta energy: -188.986 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2012.130911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.130911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.226802 (E_RNA) where: Base-Base interactions energy: -1388.538 where: short stacking energy: -603.153 Base-Backbone interact. energy: 0.233 local terms energy: -626.921615 where: bonds (distance) C4'-P energy: -93.730 bonds (distance) P-C4' energy: -112.085 flat angles C4'-P-C4' energy: -135.731 flat angles P-C4'-P energy: -85.514 tors. eta vs tors. theta energy: -199.862 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1810.960861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.960861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.002865 (E_RNA) where: Base-Base interactions energy: -1228.497 where: short stacking energy: -483.632 Base-Backbone interact. energy: -4.979 local terms energy: -582.526930 where: bonds (distance) C4'-P energy: -96.298 bonds (distance) P-C4' energy: -122.865 flat angles C4'-P-C4' energy: -124.697 flat angles P-C4'-P energy: -81.607 tors. eta vs tors. theta energy: -157.060 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1816.820225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.820225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.166913 (E_RNA) where: Base-Base interactions energy: -1252.695 where: short stacking energy: -509.865 Base-Backbone interact. energy: -1.657 local terms energy: -565.815443 where: bonds (distance) C4'-P energy: -85.937 bonds (distance) P-C4' energy: -116.011 flat angles C4'-P-C4' energy: -126.311 flat angles P-C4'-P energy: -72.550 tors. eta vs tors. theta energy: -165.007 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1655.350438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.350438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.168129 (E_RNA) where: Base-Base interactions energy: -1147.226 where: short stacking energy: -460.784 Base-Backbone interact. energy: 4.330 local terms energy: -515.271914 where: bonds (distance) C4'-P energy: -98.586 bonds (distance) P-C4' energy: -92.332 flat angles C4'-P-C4' energy: -112.289 flat angles P-C4'-P energy: -66.962 tors. eta vs tors. theta energy: -145.103 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1632.179322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.179322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.967323 (E_RNA) where: Base-Base interactions energy: -1133.478 where: short stacking energy: -463.320 Base-Backbone interact. energy: -0.220 local terms energy: -506.269486 where: bonds (distance) C4'-P energy: -68.283 bonds (distance) P-C4' energy: -97.325 flat angles C4'-P-C4' energy: -115.094 flat angles P-C4'-P energy: -84.428 tors. eta vs tors. theta energy: -141.140 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1497.066422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.066422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.382802 (E_RNA) where: Base-Base interactions energy: -994.703 where: short stacking energy: -428.569 Base-Backbone interact. energy: -1.194 local terms energy: -506.486075 where: bonds (distance) C4'-P energy: -101.554 bonds (distance) P-C4' energy: -98.816 flat angles C4'-P-C4' energy: -109.673 flat angles P-C4'-P energy: -75.404 tors. eta vs tors. theta energy: -121.039 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2269.331273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.331273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.617305 (E_RNA) where: Base-Base interactions energy: -1559.437 where: short stacking energy: -670.863 Base-Backbone interact. energy: -1.776 local terms energy: -709.404218 where: bonds (distance) C4'-P energy: -129.845 bonds (distance) P-C4' energy: -125.868 flat angles C4'-P-C4' energy: -135.893 flat angles P-C4'-P energy: -100.005 tors. eta vs tors. theta energy: -217.793 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2265.529988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.529988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.017255 (E_RNA) where: Base-Base interactions energy: -1576.611 where: short stacking energy: -634.693 Base-Backbone interact. energy: -2.843 local terms energy: -688.562708 where: bonds (distance) C4'-P energy: -112.075 bonds (distance) P-C4' energy: -126.617 flat angles C4'-P-C4' energy: -135.951 flat angles P-C4'-P energy: -102.434 tors. eta vs tors. theta energy: -211.486 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2107.982318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.982318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.827278 (E_RNA) where: Base-Base interactions energy: -1453.965 where: short stacking energy: -614.045 Base-Backbone interact. energy: -0.934 local terms energy: -656.928704 where: bonds (distance) C4'-P energy: -120.298 bonds (distance) P-C4' energy: -126.618 flat angles C4'-P-C4' energy: -137.034 flat angles P-C4'-P energy: -82.521 tors. eta vs tors. theta energy: -190.457 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2080.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.891594 (E_RNA) where: Base-Base interactions energy: -1442.804 where: short stacking energy: -619.974 Base-Backbone interact. energy: -2.940 local terms energy: -639.146872 where: bonds (distance) C4'-P energy: -103.882 bonds (distance) P-C4' energy: -117.035 flat angles C4'-P-C4' energy: -130.783 flat angles P-C4'-P energy: -97.269 tors. eta vs tors. theta energy: -190.178 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1963.808804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.808804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.951259 (E_RNA) where: Base-Base interactions energy: -1345.365 where: short stacking energy: -567.627 Base-Backbone interact. energy: 1.238 local terms energy: -623.823890 where: bonds (distance) C4'-P energy: -107.008 bonds (distance) P-C4' energy: -113.412 flat angles C4'-P-C4' energy: -134.036 flat angles P-C4'-P energy: -87.715 tors. eta vs tors. theta energy: -181.652 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1864.992538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.992538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.863153 (E_RNA) where: Base-Base interactions energy: -1296.206 where: short stacking energy: -535.962 Base-Backbone interact. energy: -2.804 local terms energy: -574.852999 where: bonds (distance) C4'-P energy: -108.740 bonds (distance) P-C4' energy: -99.623 flat angles C4'-P-C4' energy: -115.779 flat angles P-C4'-P energy: -80.830 tors. eta vs tors. theta energy: -169.882 Dist. restrs. and SS energy: 8.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1828.517760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.517760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.061028 (E_RNA) where: Base-Base interactions energy: -1269.054 where: short stacking energy: -515.934 Base-Backbone interact. energy: -1.661 local terms energy: -563.346169 where: bonds (distance) C4'-P energy: -99.109 bonds (distance) P-C4' energy: -99.890 flat angles C4'-P-C4' energy: -119.214 flat angles P-C4'-P energy: -79.038 tors. eta vs tors. theta energy: -166.096 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1684.016522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.016522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.279988 (E_RNA) where: Base-Base interactions energy: -1144.958 where: short stacking energy: -490.786 Base-Backbone interact. energy: -2.515 local terms energy: -542.806666 where: bonds (distance) C4'-P energy: -105.311 bonds (distance) P-C4' energy: -112.743 flat angles C4'-P-C4' energy: -116.807 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -151.731 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1609.250635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.250635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.068352 (E_RNA) where: Base-Base interactions energy: -1081.493 where: short stacking energy: -463.408 Base-Backbone interact. energy: -1.125 local terms energy: -530.450717 where: bonds (distance) C4'-P energy: -96.907 bonds (distance) P-C4' energy: -104.908 flat angles C4'-P-C4' energy: -104.215 flat angles P-C4'-P energy: -82.414 tors. eta vs tors. theta energy: -142.006 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: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1492.777457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.777457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.189490 (E_RNA) where: Base-Base interactions energy: -990.113 where: short stacking energy: -402.950 Base-Backbone interact. energy: 4.581 local terms energy: -514.657491 where: bonds (distance) C4'-P energy: -94.468 bonds (distance) P-C4' energy: -104.308 flat angles C4'-P-C4' energy: -119.482 flat angles P-C4'-P energy: -65.198 tors. eta vs tors. theta energy: -131.202 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2303.692523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.692523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.458283 (E_RNA) where: Base-Base interactions energy: -1588.598 where: short stacking energy: -671.040 Base-Backbone interact. energy: 3.056 local terms energy: -720.916479 where: bonds (distance) C4'-P energy: -131.463 bonds (distance) P-C4' energy: -129.767 flat angles C4'-P-C4' energy: -138.125 flat angles P-C4'-P energy: -106.414 tors. eta vs tors. theta energy: -215.148 Dist. restrs. and SS energy: 2.766 (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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2223.396662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.396662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.578480 (E_RNA) where: Base-Base interactions energy: -1521.778 where: short stacking energy: -666.310 Base-Backbone interact. energy: -2.114 local terms energy: -702.686474 where: bonds (distance) C4'-P energy: -134.112 bonds (distance) P-C4' energy: -107.371 flat angles C4'-P-C4' energy: -148.443 flat angles P-C4'-P energy: -95.004 tors. eta vs tors. theta energy: -217.757 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2123.764696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.764696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.667603 (E_RNA) where: Base-Base interactions energy: -1452.539 where: short stacking energy: -637.218 Base-Backbone interact. energy: -1.771 local terms energy: -675.358366 where: bonds (distance) C4'-P energy: -113.879 bonds (distance) P-C4' energy: -113.828 flat angles C4'-P-C4' energy: -144.582 flat angles P-C4'-P energy: -98.551 tors. eta vs tors. theta energy: -204.518 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2072.571406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.571406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.885643 (E_RNA) where: Base-Base interactions energy: -1431.168 where: short stacking energy: -583.853 Base-Backbone interact. energy: -2.328 local terms energy: -640.389768 where: bonds (distance) C4'-P energy: -113.488 bonds (distance) P-C4' energy: -110.307 flat angles C4'-P-C4' energy: -144.028 flat angles P-C4'-P energy: -89.033 tors. eta vs tors. theta energy: -183.534 Dist. restrs. and SS energy: 1.314 (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: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1959.360478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.360478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.264130 (E_RNA) where: Base-Base interactions energy: -1328.724 where: short stacking energy: -567.839 Base-Backbone interact. energy: 0.908 local terms energy: -635.448510 where: bonds (distance) C4'-P energy: -98.922 bonds (distance) P-C4' energy: -124.716 flat angles C4'-P-C4' energy: -137.357 flat angles P-C4'-P energy: -87.923 tors. eta vs tors. theta energy: -186.531 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1862.812267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.812267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.206614 (E_RNA) where: Base-Base interactions energy: -1261.556 where: short stacking energy: -564.390 Base-Backbone interact. energy: -1.467 local terms energy: -602.183595 where: bonds (distance) C4'-P energy: -99.292 bonds (distance) P-C4' energy: -100.190 flat angles C4'-P-C4' energy: -137.152 flat angles P-C4'-P energy: -87.403 tors. eta vs tors. theta energy: -178.146 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1796.196484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.196484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.075364 (E_RNA) where: Base-Base interactions energy: -1231.128 where: short stacking energy: -507.314 Base-Backbone interact. energy: -0.890 local terms energy: -568.056730 where: bonds (distance) C4'-P energy: -99.086 bonds (distance) P-C4' energy: -108.137 flat angles C4'-P-C4' energy: -125.924 flat angles P-C4'-P energy: -91.159 tors. eta vs tors. theta energy: -143.751 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1663.547960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.547960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.744178 (E_RNA) where: Base-Base interactions energy: -1111.346 where: short stacking energy: -452.117 Base-Backbone interact. energy: -1.305 local terms energy: -556.093073 where: bonds (distance) C4'-P energy: -104.285 bonds (distance) P-C4' energy: -101.070 flat angles C4'-P-C4' energy: -125.726 flat angles P-C4'-P energy: -77.651 tors. eta vs tors. theta energy: -147.361 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1602.295681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.295681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.539968 (E_RNA) where: Base-Base interactions energy: -1101.640 where: short stacking energy: -470.085 Base-Backbone interact. energy: -1.238 local terms energy: -503.661302 where: bonds (distance) C4'-P energy: -84.048 bonds (distance) P-C4' energy: -113.295 flat angles C4'-P-C4' energy: -108.648 flat angles P-C4'-P energy: -54.102 tors. eta vs tors. theta energy: -143.567 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1507.927674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.927674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.932518 (E_RNA) where: Base-Base interactions energy: -1017.856 where: short stacking energy: -418.360 Base-Backbone interact. energy: 1.137 local terms energy: -495.213673 where: bonds (distance) C4'-P energy: -93.853 bonds (distance) P-C4' energy: -100.783 flat angles C4'-P-C4' energy: -114.224 flat angles P-C4'-P energy: -63.428 tors. eta vs tors. theta energy: -122.926 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2313.503633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.503633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.635752 (E_RNA) where: Base-Base interactions energy: -1607.620 where: short stacking energy: -678.294 Base-Backbone interact. energy: -2.250 local terms energy: -705.766023 where: bonds (distance) C4'-P energy: -118.964 bonds (distance) P-C4' energy: -120.655 flat angles C4'-P-C4' energy: -139.049 flat angles P-C4'-P energy: -106.452 tors. eta vs tors. theta energy: -220.646 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2225.536978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.536978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.570958 (E_RNA) where: Base-Base interactions energy: -1528.573 where: short stacking energy: -653.587 Base-Backbone interact. energy: -0.792 local terms energy: -698.205946 where: bonds (distance) C4'-P energy: -118.435 bonds (distance) P-C4' energy: -124.966 flat angles C4'-P-C4' energy: -145.029 flat angles P-C4'-P energy: -97.879 tors. eta vs tors. theta energy: -211.898 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2133.652881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.652881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.146158 (E_RNA) where: Base-Base interactions energy: -1461.216 where: short stacking energy: -658.437 Base-Backbone interact. energy: 0.931 local terms energy: -679.861107 where: bonds (distance) C4'-P energy: -124.730 bonds (distance) P-C4' energy: -119.339 flat angles C4'-P-C4' energy: -140.904 flat angles P-C4'-P energy: -93.184 tors. eta vs tors. theta energy: -201.705 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2074.837420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.837420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.232614 (E_RNA) where: Base-Base interactions energy: -1434.120 where: short stacking energy: -584.498 Base-Backbone interact. energy: -3.022 local terms energy: -642.090026 where: bonds (distance) C4'-P energy: -109.109 bonds (distance) P-C4' energy: -119.533 flat angles C4'-P-C4' energy: -137.499 flat angles P-C4'-P energy: -86.109 tors. eta vs tors. theta energy: -189.840 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1985.560289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.560289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.068374 (E_RNA) where: Base-Base interactions energy: -1364.595 where: short stacking energy: -567.800 Base-Backbone interact. energy: 4.004 local terms energy: -627.477125 where: bonds (distance) C4'-P energy: -98.475 bonds (distance) P-C4' energy: -105.189 flat angles C4'-P-C4' energy: -137.102 flat angles P-C4'-P energy: -90.933 tors. eta vs tors. theta energy: -195.777 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1858.394529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.394529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.526635 (E_RNA) where: Base-Base interactions energy: -1252.271 where: short stacking energy: -530.454 Base-Backbone interact. energy: -0.004 local terms energy: -608.251470 where: bonds (distance) C4'-P energy: -118.954 bonds (distance) P-C4' energy: -117.453 flat angles C4'-P-C4' energy: -120.155 flat angles P-C4'-P energy: -85.507 tors. eta vs tors. theta energy: -166.182 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1821.873481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.873481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.935281 (E_RNA) where: Base-Base interactions energy: -1263.364 where: short stacking energy: -522.580 Base-Backbone interact. energy: -1.934 local terms energy: -561.637061 where: bonds (distance) C4'-P energy: -95.389 bonds (distance) P-C4' energy: -108.376 flat angles C4'-P-C4' energy: -127.489 flat angles P-C4'-P energy: -67.120 tors. eta vs tors. theta energy: -163.263 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1671.111354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.111354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.799234 (E_RNA) where: Base-Base interactions energy: -1162.932 where: short stacking energy: -466.906 Base-Backbone interact. energy: 1.676 local terms energy: -511.543096 where: bonds (distance) C4'-P energy: -90.890 bonds (distance) P-C4' energy: -100.557 flat angles C4'-P-C4' energy: -112.004 flat angles P-C4'-P energy: -68.171 tors. eta vs tors. theta energy: -139.921 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1586.258983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.258983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.121368 (E_RNA) where: Base-Base interactions energy: -1099.127 where: short stacking energy: -466.655 Base-Backbone interact. energy: -0.828 local terms energy: -492.166529 where: bonds (distance) C4'-P energy: -88.854 bonds (distance) P-C4' energy: -83.640 flat angles C4'-P-C4' energy: -114.971 flat angles P-C4'-P energy: -68.419 tors. eta vs tors. theta energy: -136.283 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1524.573785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.573785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.141194 (E_RNA) where: Base-Base interactions energy: -1003.967 where: short stacking energy: -415.002 Base-Backbone interact. energy: -3.619 local terms energy: -521.555934 where: bonds (distance) C4'-P energy: -115.766 bonds (distance) P-C4' energy: -98.200 flat angles C4'-P-C4' energy: -102.551 flat angles P-C4'-P energy: -83.992 tors. eta vs tors. theta energy: -121.048 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2307.833774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.833774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.622222 (E_RNA) where: Base-Base interactions energy: -1601.668 where: short stacking energy: -639.368 Base-Backbone interact. energy: -4.630 local terms energy: -704.324768 where: bonds (distance) C4'-P energy: -125.051 bonds (distance) P-C4' energy: -125.596 flat angles C4'-P-C4' energy: -150.369 flat angles P-C4'-P energy: -93.643 tors. eta vs tors. theta energy: -209.666 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2193.201048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.201048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.942469 (E_RNA) where: Base-Base interactions energy: -1511.093 where: short stacking energy: -657.884 Base-Backbone interact. energy: -0.078 local terms energy: -683.771488 where: bonds (distance) C4'-P energy: -118.249 bonds (distance) P-C4' energy: -116.547 flat angles C4'-P-C4' energy: -140.461 flat angles P-C4'-P energy: -94.730 tors. eta vs tors. theta energy: -213.785 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2134.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.441568 (E_RNA) where: Base-Base interactions energy: -1468.808 where: short stacking energy: -604.533 Base-Backbone interact. energy: -4.011 local terms energy: -668.622130 where: bonds (distance) C4'-P energy: -115.916 bonds (distance) P-C4' energy: -125.459 flat angles C4'-P-C4' energy: -131.407 flat angles P-C4'-P energy: -88.282 tors. eta vs tors. theta energy: -207.559 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2072.457653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.457653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.105219 (E_RNA) where: Base-Base interactions energy: -1446.350 where: short stacking energy: -594.987 Base-Backbone interact. energy: -3.953 local terms energy: -624.801926 where: bonds (distance) C4'-P energy: -112.646 bonds (distance) P-C4' energy: -108.076 flat angles C4'-P-C4' energy: -135.953 flat angles P-C4'-P energy: -76.012 tors. eta vs tors. theta energy: -192.114 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1985.232380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.232380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.826078 (E_RNA) where: Base-Base interactions energy: -1387.076 where: short stacking energy: -574.842 Base-Backbone interact. energy: -1.430 local terms energy: -599.320114 where: bonds (distance) C4'-P energy: -109.469 bonds (distance) P-C4' energy: -107.017 flat angles C4'-P-C4' energy: -118.294 flat angles P-C4'-P energy: -82.694 tors. eta vs tors. theta energy: -181.846 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1851.368613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.368613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.880803 (E_RNA) where: Base-Base interactions energy: -1267.893 where: short stacking energy: -553.628 Base-Backbone interact. energy: -4.408 local terms energy: -582.580313 where: bonds (distance) C4'-P energy: -115.509 bonds (distance) P-C4' energy: -95.444 flat angles C4'-P-C4' energy: -129.164 flat angles P-C4'-P energy: -81.348 tors. eta vs tors. theta energy: -161.115 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1832.412261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.412261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.041498 (E_RNA) where: Base-Base interactions energy: -1262.025 where: short stacking energy: -520.779 Base-Backbone interact. energy: -1.698 local terms energy: -572.318341 where: bonds (distance) C4'-P energy: -111.937 bonds (distance) P-C4' energy: -92.332 flat angles C4'-P-C4' energy: -120.907 flat angles P-C4'-P energy: -85.452 tors. eta vs tors. theta energy: -161.691 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1707.018091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.018091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.727721 (E_RNA) where: Base-Base interactions energy: -1163.734 where: short stacking energy: -483.289 Base-Backbone interact. energy: -3.245 local terms energy: -547.748733 where: bonds (distance) C4'-P energy: -94.910 bonds (distance) P-C4' energy: -114.843 flat angles C4'-P-C4' energy: -122.594 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -146.931 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1618.376490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.376490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.096578 (E_RNA) where: Base-Base interactions energy: -1119.868 where: short stacking energy: -456.672 Base-Backbone interact. energy: 0.171 local terms energy: -504.399309 where: bonds (distance) C4'-P energy: -95.437 bonds (distance) P-C4' energy: -81.997 flat angles C4'-P-C4' energy: -119.699 flat angles P-C4'-P energy: -74.825 tors. eta vs tors. theta energy: -132.443 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1512.634802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.634802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.173860 (E_RNA) where: Base-Base interactions energy: -1088.657 where: short stacking energy: -435.853 Base-Backbone interact. energy: 3.043 local terms energy: -428.558931 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -79.432 flat angles C4'-P-C4' energy: -95.066 flat angles P-C4'-P energy: -70.488 tors. eta vs tors. theta energy: -128.235 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2308.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.242338 (E_RNA) where: Base-Base interactions energy: -1583.166 where: short stacking energy: -654.952 Base-Backbone interact. energy: 0.706 local terms energy: -727.781432 where: bonds (distance) C4'-P energy: -125.412 bonds (distance) P-C4' energy: -129.599 flat angles C4'-P-C4' energy: -152.455 flat angles P-C4'-P energy: -105.615 tors. eta vs tors. theta energy: -214.700 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2172.428744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.428744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.998235 (E_RNA) where: Base-Base interactions energy: -1479.621 where: short stacking energy: -644.501 Base-Backbone interact. energy: -0.068 local terms energy: -696.309038 where: bonds (distance) C4'-P energy: -129.202 bonds (distance) P-C4' energy: -114.154 flat angles C4'-P-C4' energy: -147.132 flat angles P-C4'-P energy: -97.395 tors. eta vs tors. theta energy: -208.425 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2134.590909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.590909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.163661 (E_RNA) where: Base-Base interactions energy: -1492.029 where: short stacking energy: -622.284 Base-Backbone interact. energy: 2.087 local terms energy: -650.221849 where: bonds (distance) C4'-P energy: -111.672 bonds (distance) P-C4' energy: -108.765 flat angles C4'-P-C4' energy: -139.916 flat angles P-C4'-P energy: -93.563 tors. eta vs tors. theta energy: -196.306 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2046.696074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.696074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.336604 (E_RNA) where: Base-Base interactions energy: -1393.812 where: short stacking energy: -577.765 Base-Backbone interact. energy: -1.524 local terms energy: -653.000934 where: bonds (distance) C4'-P energy: -111.349 bonds (distance) P-C4' energy: -117.415 flat angles C4'-P-C4' energy: -142.956 flat angles P-C4'-P energy: -97.459 tors. eta vs tors. theta energy: -183.822 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1967.903413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.903413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.544074 (E_RNA) where: Base-Base interactions energy: -1360.005 where: short stacking energy: -568.693 Base-Backbone interact. energy: 0.140 local terms energy: -610.679307 where: bonds (distance) C4'-P energy: -102.190 bonds (distance) P-C4' energy: -103.283 flat angles C4'-P-C4' energy: -133.481 flat angles P-C4'-P energy: -99.079 tors. eta vs tors. theta energy: -172.646 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1841.321626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.321626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.586680 (E_RNA) where: Base-Base interactions energy: -1241.642 where: short stacking energy: -532.627 Base-Backbone interact. energy: -1.101 local terms energy: -601.843103 where: bonds (distance) C4'-P energy: -110.120 bonds (distance) P-C4' energy: -123.995 flat angles C4'-P-C4' energy: -138.253 flat angles P-C4'-P energy: -74.416 tors. eta vs tors. theta energy: -155.059 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1855.188502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.188502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.049915 (E_RNA) where: Base-Base interactions energy: -1293.919 where: short stacking energy: -530.540 Base-Backbone interact. energy: -0.380 local terms energy: -564.750611 where: bonds (distance) C4'-P energy: -99.956 bonds (distance) P-C4' energy: -103.206 flat angles C4'-P-C4' energy: -123.341 flat angles P-C4'-P energy: -78.015 tors. eta vs tors. theta energy: -160.232 Dist. restrs. and SS energy: 3.861 (S_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: 455 Temperature: 1.250000 Total energy: -1723.449670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.449670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.486962 (E_RNA) where: Base-Base interactions energy: -1173.224 where: short stacking energy: -468.944 Base-Backbone interact. energy: 4.873 local terms energy: -557.135482 where: bonds (distance) C4'-P energy: -106.791 bonds (distance) P-C4' energy: -98.128 flat angles C4'-P-C4' energy: -105.617 flat angles P-C4'-P energy: -93.950 tors. eta vs tors. theta energy: -152.650 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1633.491672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.491672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.116844 (E_RNA) where: Base-Base interactions energy: -1121.536 where: short stacking energy: -456.110 Base-Backbone interact. energy: -2.681 local terms energy: -511.899815 where: bonds (distance) C4'-P energy: -97.825 bonds (distance) P-C4' energy: -90.969 flat angles C4'-P-C4' energy: -107.530 flat angles P-C4'-P energy: -83.677 tors. eta vs tors. theta energy: -131.899 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1520.123214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.123214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.495554 (E_RNA) where: Base-Base interactions energy: -1064.853 where: short stacking energy: -428.418 Base-Backbone interact. energy: 1.314 local terms energy: -461.956478 where: bonds (distance) C4'-P energy: -91.414 bonds (distance) P-C4' energy: -79.746 flat angles C4'-P-C4' energy: -105.871 flat angles P-C4'-P energy: -73.991 tors. eta vs tors. theta energy: -110.936 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2304.818054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.818054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.200803 (E_RNA) where: Base-Base interactions energy: -1600.553 where: short stacking energy: -671.256 Base-Backbone interact. energy: -2.185 local terms energy: -705.462482 where: bonds (distance) C4'-P energy: -114.269 bonds (distance) P-C4' energy: -130.770 flat angles C4'-P-C4' energy: -152.775 flat angles P-C4'-P energy: -99.049 tors. eta vs tors. theta energy: -208.600 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2172.703467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.703467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.690042 (E_RNA) where: Base-Base interactions energy: -1504.058 where: short stacking energy: -659.293 Base-Backbone interact. energy: -1.114 local terms energy: -669.518236 where: bonds (distance) C4'-P energy: -114.479 bonds (distance) P-C4' energy: -125.264 flat angles C4'-P-C4' energy: -144.515 flat angles P-C4'-P energy: -77.538 tors. eta vs tors. theta energy: -207.723 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2107.381057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.381057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.546095 (E_RNA) where: Base-Base interactions energy: -1434.487 where: short stacking energy: -598.183 Base-Backbone interact. energy: -3.557 local terms energy: -672.502230 where: bonds (distance) C4'-P energy: -111.625 bonds (distance) P-C4' energy: -125.396 flat angles C4'-P-C4' energy: -140.029 flat angles P-C4'-P energy: -100.079 tors. eta vs tors. theta energy: -195.373 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2117.436553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.436553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.934826 (E_RNA) where: Base-Base interactions energy: -1497.353 where: short stacking energy: -625.067 Base-Backbone interact. energy: 4.245 local terms energy: -630.826484 where: bonds (distance) C4'-P energy: -101.235 bonds (distance) P-C4' energy: -100.256 flat angles C4'-P-C4' energy: -137.643 flat angles P-C4'-P energy: -92.852 tors. eta vs tors. theta energy: -198.840 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1957.690198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.690198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.450630 (E_RNA) where: Base-Base interactions energy: -1360.005 where: short stacking energy: -552.679 Base-Backbone interact. energy: -1.288 local terms energy: -598.157725 where: bonds (distance) C4'-P energy: -103.078 bonds (distance) P-C4' energy: -112.888 flat angles C4'-P-C4' energy: -129.307 flat angles P-C4'-P energy: -78.299 tors. eta vs tors. theta energy: -174.586 Dist. restrs. and SS energy: 1.760 (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: 456 Temperature: 1.150000 Total energy: -1866.701084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.701084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.050702 (E_RNA) where: Base-Base interactions energy: -1267.986 where: short stacking energy: -534.568 Base-Backbone interact. energy: -0.423 local terms energy: -601.641761 where: bonds (distance) C4'-P energy: -119.738 bonds (distance) P-C4' energy: -105.261 flat angles C4'-P-C4' energy: -126.433 flat angles P-C4'-P energy: -78.775 tors. eta vs tors. theta energy: -171.435 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1845.292110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.292110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.832493 (E_RNA) where: Base-Base interactions energy: -1246.112 where: short stacking energy: -524.570 Base-Backbone interact. energy: -2.873 local terms energy: -601.848103 where: bonds (distance) C4'-P energy: -99.131 bonds (distance) P-C4' energy: -120.570 flat angles C4'-P-C4' energy: -129.470 flat angles P-C4'-P energy: -96.158 tors. eta vs tors. theta energy: -156.518 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1701.713822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.713822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.904727 (E_RNA) where: Base-Base interactions energy: -1184.337 where: short stacking energy: -484.470 Base-Backbone interact. energy: -1.877 local terms energy: -520.690261 where: bonds (distance) C4'-P energy: -88.119 bonds (distance) P-C4' energy: -104.350 flat angles C4'-P-C4' energy: -117.602 flat angles P-C4'-P energy: -61.407 tors. eta vs tors. theta energy: -149.212 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1621.537605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.537605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.197706 (E_RNA) where: Base-Base interactions energy: -1107.961 where: short stacking energy: -480.367 Base-Backbone interact. energy: -1.131 local terms energy: -517.105440 where: bonds (distance) C4'-P energy: -106.644 bonds (distance) P-C4' energy: -84.642 flat angles C4'-P-C4' energy: -108.379 flat angles P-C4'-P energy: -74.575 tors. eta vs tors. theta energy: -142.866 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1513.518250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.518250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.499257 (E_RNA) where: Base-Base interactions energy: -1016.817 where: short stacking energy: -400.498 Base-Backbone interact. energy: -3.701 local terms energy: -498.980938 where: bonds (distance) C4'-P energy: -93.532 bonds (distance) P-C4' energy: -102.917 flat angles C4'-P-C4' energy: -121.382 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -119.800 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2304.862432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.862432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.478571 (E_RNA) where: Base-Base interactions energy: -1590.820 where: short stacking energy: -658.329 Base-Backbone interact. energy: -2.267 local terms energy: -715.391278 where: bonds (distance) C4'-P energy: -116.324 bonds (distance) P-C4' energy: -128.882 flat angles C4'-P-C4' energy: -150.188 flat angles P-C4'-P energy: -107.734 tors. eta vs tors. theta energy: -212.264 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2190.826269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.826269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.592057 (E_RNA) where: Base-Base interactions energy: -1484.022 where: short stacking energy: -633.125 Base-Backbone interact. energy: -2.039 local terms energy: -707.531088 where: bonds (distance) C4'-P energy: -119.757 bonds (distance) P-C4' energy: -134.389 flat angles C4'-P-C4' energy: -138.466 flat angles P-C4'-P energy: -97.097 tors. eta vs tors. theta energy: -217.822 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2114.023423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.023423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.193752 (E_RNA) where: Base-Base interactions energy: -1456.911 where: short stacking energy: -618.932 Base-Backbone interact. energy: -1.166 local terms energy: -658.116827 where: bonds (distance) C4'-P energy: -125.230 bonds (distance) P-C4' energy: -117.313 flat angles C4'-P-C4' energy: -132.479 flat angles P-C4'-P energy: -82.691 tors. eta vs tors. theta energy: -200.405 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2106.981898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.981898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.062600 (E_RNA) where: Base-Base interactions energy: -1459.333 where: short stacking energy: -610.020 Base-Backbone interact. energy: -1.663 local terms energy: -655.065719 where: bonds (distance) C4'-P energy: -115.516 bonds (distance) P-C4' energy: -124.057 flat angles C4'-P-C4' energy: -136.582 flat angles P-C4'-P energy: -81.933 tors. eta vs tors. theta energy: -196.978 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1958.508071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.508071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.354471 (E_RNA) where: Base-Base interactions energy: -1326.095 where: short stacking energy: -545.335 Base-Backbone interact. energy: -0.625 local terms energy: -634.634352 where: bonds (distance) C4'-P energy: -103.675 bonds (distance) P-C4' energy: -114.712 flat angles C4'-P-C4' energy: -132.607 flat angles P-C4'-P energy: -105.634 tors. eta vs tors. theta energy: -178.007 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1879.202930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.202930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.840260 (E_RNA) where: Base-Base interactions energy: -1311.532 where: short stacking energy: -564.025 Base-Backbone interact. energy: 4.574 local terms energy: -575.882904 where: bonds (distance) C4'-P energy: -92.077 bonds (distance) P-C4' energy: -116.546 flat angles C4'-P-C4' energy: -118.381 flat angles P-C4'-P energy: -79.350 tors. eta vs tors. theta energy: -169.529 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1827.760507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.760507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.300708 (E_RNA) where: Base-Base interactions energy: -1261.651 where: short stacking energy: -526.370 Base-Backbone interact. energy: 3.239 local terms energy: -571.889364 where: bonds (distance) C4'-P energy: -116.292 bonds (distance) P-C4' energy: -102.605 flat angles C4'-P-C4' energy: -123.410 flat angles P-C4'-P energy: -66.047 tors. eta vs tors. theta energy: -163.535 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1688.648400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.648400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.761872 (E_RNA) where: Base-Base interactions energy: -1164.433 where: short stacking energy: -477.254 Base-Backbone interact. energy: -0.855 local terms energy: -527.474279 where: bonds (distance) C4'-P energy: -84.186 bonds (distance) P-C4' energy: -114.041 flat angles C4'-P-C4' energy: -111.542 flat angles P-C4'-P energy: -73.778 tors. eta vs tors. theta energy: -143.928 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1568.294008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.294008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.471436 (E_RNA) where: Base-Base interactions energy: -1077.887 where: short stacking energy: -458.857 Base-Backbone interact. energy: 5.966 local terms energy: -501.550490 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -108.983 flat angles C4'-P-C4' energy: -101.320 flat angles P-C4'-P energy: -68.064 tors. eta vs tors. theta energy: -151.560 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1471.805624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.805624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.057177 (E_RNA) where: Base-Base interactions energy: -1020.210 where: short stacking energy: -419.451 Base-Backbone interact. energy: -0.965 local terms energy: -459.881924 where: bonds (distance) C4'-P energy: -93.907 bonds (distance) P-C4' energy: -63.875 flat angles C4'-P-C4' energy: -115.019 flat angles P-C4'-P energy: -64.250 tors. eta vs tors. theta energy: -122.831 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2300.942254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.942254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.122990 (E_RNA) where: Base-Base interactions energy: -1572.147 where: short stacking energy: -630.955 Base-Backbone interact. energy: -3.039 local terms energy: -727.936328 where: bonds (distance) C4'-P energy: -129.704 bonds (distance) P-C4' energy: -122.686 flat angles C4'-P-C4' energy: -154.637 flat angles P-C4'-P energy: -107.900 tors. eta vs tors. theta energy: -213.010 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2148.902539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.902539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.698580 (E_RNA) where: Base-Base interactions energy: -1479.062 where: short stacking energy: -640.422 Base-Backbone interact. energy: -2.487 local terms energy: -672.149380 where: bonds (distance) C4'-P energy: -111.873 bonds (distance) P-C4' energy: -126.252 flat angles C4'-P-C4' energy: -136.039 flat angles P-C4'-P energy: -92.813 tors. eta vs tors. theta energy: -205.173 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2150.775972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.775972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.540743 (E_RNA) where: Base-Base interactions energy: -1484.785 where: short stacking energy: -616.718 Base-Backbone interact. energy: -1.533 local terms energy: -672.222535 where: bonds (distance) C4'-P energy: -118.458 bonds (distance) P-C4' energy: -128.092 flat angles C4'-P-C4' energy: -134.622 flat angles P-C4'-P energy: -97.998 tors. eta vs tors. theta energy: -193.052 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2064.366602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.366602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.580540 (E_RNA) where: Base-Base interactions energy: -1419.640 where: short stacking energy: -599.772 Base-Backbone interact. energy: -1.705 local terms energy: -645.235498 where: bonds (distance) C4'-P energy: -116.953 bonds (distance) P-C4' energy: -112.268 flat angles C4'-P-C4' energy: -127.732 flat angles P-C4'-P energy: -92.349 tors. eta vs tors. theta energy: -195.933 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1960.702327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.702327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.225385 (E_RNA) where: Base-Base interactions energy: -1359.474 where: short stacking energy: -550.241 Base-Backbone interact. energy: -0.261 local terms energy: -605.490795 where: bonds (distance) C4'-P energy: -97.988 bonds (distance) P-C4' energy: -109.429 flat angles C4'-P-C4' energy: -126.391 flat angles P-C4'-P energy: -91.965 tors. eta vs tors. theta energy: -179.717 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1925.729533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.729533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.555321 (E_RNA) where: Base-Base interactions energy: -1348.075 where: short stacking energy: -563.858 Base-Backbone interact. energy: -1.070 local terms energy: -580.409960 where: bonds (distance) C4'-P energy: -101.178 bonds (distance) P-C4' energy: -107.924 flat angles C4'-P-C4' energy: -128.621 flat angles P-C4'-P energy: -68.838 tors. eta vs tors. theta energy: -173.849 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1822.220099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.220099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.845250 (E_RNA) where: Base-Base interactions energy: -1258.568 where: short stacking energy: -500.460 Base-Backbone interact. energy: 0.642 local terms energy: -567.919541 where: bonds (distance) C4'-P energy: -103.318 bonds (distance) P-C4' energy: -109.091 flat angles C4'-P-C4' energy: -114.677 flat angles P-C4'-P energy: -81.672 tors. eta vs tors. theta energy: -159.162 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1649.415013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.415013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.703424 (E_RNA) where: Base-Base interactions energy: -1147.058 where: short stacking energy: -468.812 Base-Backbone interact. energy: 0.143 local terms energy: -503.788107 where: bonds (distance) C4'-P energy: -84.203 bonds (distance) P-C4' energy: -84.719 flat angles C4'-P-C4' energy: -121.243 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -141.688 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1566.009507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.009507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.218882 (E_RNA) where: Base-Base interactions energy: -1082.300 where: short stacking energy: -458.433 Base-Backbone interact. energy: -1.913 local terms energy: -487.005976 where: bonds (distance) C4'-P energy: -95.562 bonds (distance) P-C4' energy: -99.525 flat angles C4'-P-C4' energy: -105.448 flat angles P-C4'-P energy: -57.829 tors. eta vs tors. theta energy: -128.642 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1459.736202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.736202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.264971 (E_RNA) where: Base-Base interactions energy: -1006.413 where: short stacking energy: -406.068 Base-Backbone interact. energy: -0.240 local terms energy: -459.612484 where: bonds (distance) C4'-P energy: -86.973 bonds (distance) P-C4' energy: -109.385 flat angles C4'-P-C4' energy: -91.905 flat angles P-C4'-P energy: -68.585 tors. eta vs tors. theta energy: -102.765 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2293.161211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.161211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.466749 (E_RNA) where: Base-Base interactions energy: -1576.410 where: short stacking energy: -652.335 Base-Backbone interact. energy: -2.772 local terms energy: -715.284637 where: bonds (distance) C4'-P energy: -119.020 bonds (distance) P-C4' energy: -132.414 flat angles C4'-P-C4' energy: -147.602 flat angles P-C4'-P energy: -101.819 tors. eta vs tors. theta energy: -214.430 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2170.905263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.905263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.440088 (E_RNA) where: Base-Base interactions energy: -1481.640 where: short stacking energy: -629.148 Base-Backbone interact. energy: -0.120 local terms energy: -693.680025 where: bonds (distance) C4'-P energy: -126.634 bonds (distance) P-C4' energy: -117.683 flat angles C4'-P-C4' energy: -139.554 flat angles P-C4'-P energy: -103.471 tors. eta vs tors. theta energy: -206.337 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2138.026509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.026509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.706185 (E_RNA) where: Base-Base interactions energy: -1458.423 where: short stacking energy: -618.495 Base-Backbone interact. energy: -0.629 local terms energy: -681.654328 where: bonds (distance) C4'-P energy: -128.572 bonds (distance) P-C4' energy: -126.647 flat angles C4'-P-C4' energy: -132.798 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -205.110 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2093.811539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.811539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.331918 (E_RNA) where: Base-Base interactions energy: -1461.366 where: short stacking energy: -605.646 Base-Backbone interact. energy: 2.731 local terms energy: -637.696587 where: bonds (distance) C4'-P energy: -107.979 bonds (distance) P-C4' energy: -105.269 flat angles C4'-P-C4' energy: -135.206 flat angles P-C4'-P energy: -94.202 tors. eta vs tors. theta energy: -195.040 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1994.624031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.624031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.903716 (E_RNA) where: Base-Base interactions energy: -1388.150 where: short stacking energy: -589.066 Base-Backbone interact. energy: -0.144 local terms energy: -609.609781 where: bonds (distance) C4'-P energy: -109.991 bonds (distance) P-C4' energy: -93.356 flat angles C4'-P-C4' energy: -120.982 flat angles P-C4'-P energy: -94.647 tors. eta vs tors. theta energy: -190.634 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1922.832837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.832837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.982736 (E_RNA) where: Base-Base interactions energy: -1338.910 where: short stacking energy: -548.050 Base-Backbone interact. energy: -2.884 local terms energy: -584.189485 where: bonds (distance) C4'-P energy: -116.082 bonds (distance) P-C4' energy: -107.718 flat angles C4'-P-C4' energy: -119.286 flat angles P-C4'-P energy: -75.770 tors. eta vs tors. theta energy: -165.335 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1801.580354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.580354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.410000 (E_RNA) where: Base-Base interactions energy: -1235.924 where: short stacking energy: -516.538 Base-Backbone interact. energy: -2.374 local terms energy: -566.111681 where: bonds (distance) C4'-P energy: -81.718 bonds (distance) P-C4' energy: -119.704 flat angles C4'-P-C4' energy: -124.675 flat angles P-C4'-P energy: -83.237 tors. eta vs tors. theta energy: -156.778 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1654.358071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.358071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.300369 (E_RNA) where: Base-Base interactions energy: -1132.508 where: short stacking energy: -470.036 Base-Backbone interact. energy: -2.456 local terms energy: -522.337026 where: bonds (distance) C4'-P energy: -97.090 bonds (distance) P-C4' energy: -93.847 flat angles C4'-P-C4' energy: -110.444 flat angles P-C4'-P energy: -71.685 tors. eta vs tors. theta energy: -149.271 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1592.589297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.589297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.690099 (E_RNA) where: Base-Base interactions energy: -1105.853 where: short stacking energy: -437.473 Base-Backbone interact. energy: -0.642 local terms energy: -490.195209 where: bonds (distance) C4'-P energy: -84.767 bonds (distance) P-C4' energy: -87.421 flat angles C4'-P-C4' energy: -117.592 flat angles P-C4'-P energy: -75.557 tors. eta vs tors. theta energy: -124.859 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1513.163314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.163314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.333472 (E_RNA) where: Base-Base interactions energy: -1039.911 where: short stacking energy: -416.055 Base-Backbone interact. energy: 4.795 local terms energy: -483.217090 where: bonds (distance) C4'-P energy: -97.952 bonds (distance) P-C4' energy: -91.618 flat angles C4'-P-C4' energy: -110.253 flat angles P-C4'-P energy: -66.120 tors. eta vs tors. theta energy: -117.274 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2305.493794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.493794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.915710 (E_RNA) where: Base-Base interactions energy: -1608.334 where: short stacking energy: -658.849 Base-Backbone interact. energy: -1.854 local terms energy: -698.727145 where: bonds (distance) C4'-P energy: -102.005 bonds (distance) P-C4' energy: -135.733 flat angles C4'-P-C4' energy: -145.526 flat angles P-C4'-P energy: -94.825 tors. eta vs tors. theta energy: -220.638 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2163.359212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.359212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.030036 (E_RNA) where: Base-Base interactions energy: -1482.634 where: short stacking energy: -607.720 Base-Backbone interact. energy: -0.176 local terms energy: -687.219246 where: bonds (distance) C4'-P energy: -119.079 bonds (distance) P-C4' energy: -132.201 flat angles C4'-P-C4' energy: -136.046 flat angles P-C4'-P energy: -91.210 tors. eta vs tors. theta energy: -208.683 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2126.729871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.729871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.853821 (E_RNA) where: Base-Base interactions energy: -1476.440 where: short stacking energy: -621.303 Base-Backbone interact. energy: 5.229 local terms energy: -657.642847 where: bonds (distance) C4'-P energy: -116.852 bonds (distance) P-C4' energy: -114.448 flat angles C4'-P-C4' energy: -135.439 flat angles P-C4'-P energy: -95.480 tors. eta vs tors. theta energy: -195.425 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2060.390326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.390326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.604149 (E_RNA) where: Base-Base interactions energy: -1417.557 where: short stacking energy: -601.174 Base-Backbone interact. energy: -2.563 local terms energy: -644.484982 where: bonds (distance) C4'-P energy: -130.964 bonds (distance) P-C4' energy: -100.681 flat angles C4'-P-C4' energy: -126.121 flat angles P-C4'-P energy: -88.627 tors. eta vs tors. theta energy: -198.092 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2013.497692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.497692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.271497 (E_RNA) where: Base-Base interactions energy: -1408.116 where: short stacking energy: -590.460 Base-Backbone interact. energy: 1.769 local terms energy: -610.924204 where: bonds (distance) C4'-P energy: -95.338 bonds (distance) P-C4' energy: -98.023 flat angles C4'-P-C4' energy: -131.762 flat angles P-C4'-P energy: -89.469 tors. eta vs tors. theta energy: -196.333 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1913.528509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.528509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.245073 (E_RNA) where: Base-Base interactions energy: -1321.637 where: short stacking energy: -538.346 Base-Backbone interact. energy: -2.143 local terms energy: -594.465266 where: bonds (distance) C4'-P energy: -107.814 bonds (distance) P-C4' energy: -112.240 flat angles C4'-P-C4' energy: -128.924 flat angles P-C4'-P energy: -82.526 tors. eta vs tors. theta energy: -162.962 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1750.215052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.215052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.760286 (E_RNA) where: Base-Base interactions energy: -1213.471 where: short stacking energy: -483.431 Base-Backbone interact. energy: -3.414 local terms energy: -536.874815 where: bonds (distance) C4'-P energy: -93.438 bonds (distance) P-C4' energy: -110.666 flat angles C4'-P-C4' energy: -111.906 flat angles P-C4'-P energy: -75.490 tors. eta vs tors. theta energy: -145.375 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1704.082082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.082082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.462448 (E_RNA) where: Base-Base interactions energy: -1149.126 where: short stacking energy: -494.724 Base-Backbone interact. energy: -3.691 local terms energy: -555.644802 where: bonds (distance) C4'-P energy: -109.115 bonds (distance) P-C4' energy: -102.394 flat angles C4'-P-C4' energy: -124.084 flat angles P-C4'-P energy: -73.651 tors. eta vs tors. theta energy: -146.401 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1565.274904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.274904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.890966 (E_RNA) where: Base-Base interactions energy: -1047.530 where: short stacking energy: -435.992 Base-Backbone interact. energy: -2.431 local terms energy: -524.929634 where: bonds (distance) C4'-P energy: -115.016 bonds (distance) P-C4' energy: -108.965 flat angles C4'-P-C4' energy: -108.814 flat angles P-C4'-P energy: -79.486 tors. eta vs tors. theta energy: -112.648 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1469.498147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.498147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.481151 (E_RNA) where: Base-Base interactions energy: -1003.466 where: short stacking energy: -417.650 Base-Backbone interact. energy: -3.028 local terms energy: -475.987065 where: bonds (distance) C4'-P energy: -97.320 bonds (distance) P-C4' energy: -102.151 flat angles C4'-P-C4' energy: -92.135 flat angles P-C4'-P energy: -61.108 tors. eta vs tors. theta energy: -123.273 Dist. restrs. and SS energy: 12.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2307.397280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.397280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.494131 (E_RNA) where: Base-Base interactions energy: -1596.619 where: short stacking energy: -658.326 Base-Backbone interact. energy: -2.482 local terms energy: -709.393116 where: bonds (distance) C4'-P energy: -121.757 bonds (distance) P-C4' energy: -126.230 flat angles C4'-P-C4' energy: -144.050 flat angles P-C4'-P energy: -101.758 tors. eta vs tors. theta energy: -215.598 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2178.179235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.179235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.692497 (E_RNA) where: Base-Base interactions energy: -1495.619 where: short stacking energy: -617.210 Base-Backbone interact. energy: -1.079 local terms energy: -690.993584 where: bonds (distance) C4'-P energy: -118.291 bonds (distance) P-C4' energy: -126.820 flat angles C4'-P-C4' energy: -144.734 flat angles P-C4'-P energy: -101.887 tors. eta vs tors. theta energy: -199.262 Dist. restrs. and SS energy: 9.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2103.463233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.463233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.801236 (E_RNA) where: Base-Base interactions energy: -1434.784 where: short stacking energy: -622.593 Base-Backbone interact. energy: -0.895 local terms energy: -670.122186 where: bonds (distance) C4'-P energy: -125.360 bonds (distance) P-C4' energy: -132.791 flat angles C4'-P-C4' energy: -126.167 flat angles P-C4'-P energy: -94.763 tors. eta vs tors. theta energy: -191.041 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2003.891029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.891029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.165392 (E_RNA) where: Base-Base interactions energy: -1389.903 where: short stacking energy: -564.313 Base-Backbone interact. energy: 0.955 local terms energy: -617.217298 where: bonds (distance) C4'-P energy: -114.893 bonds (distance) P-C4' energy: -101.482 flat angles C4'-P-C4' energy: -130.987 flat angles P-C4'-P energy: -86.321 tors. eta vs tors. theta energy: -183.535 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2015.290842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.290842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.564183 (E_RNA) where: Base-Base interactions energy: -1368.880 where: short stacking energy: -550.738 Base-Backbone interact. energy: -2.355 local terms energy: -646.328979 where: bonds (distance) C4'-P energy: -120.909 bonds (distance) P-C4' energy: -118.981 flat angles C4'-P-C4' energy: -136.789 flat angles P-C4'-P energy: -88.675 tors. eta vs tors. theta energy: -180.974 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1935.533799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.533799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.707071 (E_RNA) where: Base-Base interactions energy: -1300.838 where: short stacking energy: -530.943 Base-Backbone interact. energy: -3.315 local terms energy: -635.553731 where: bonds (distance) C4'-P energy: -105.150 bonds (distance) P-C4' energy: -118.695 flat angles C4'-P-C4' energy: -129.006 flat angles P-C4'-P energy: -96.124 tors. eta vs tors. theta energy: -186.578 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1762.201502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.201502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.583436 (E_RNA) where: Base-Base interactions energy: -1221.044 where: short stacking energy: -511.335 Base-Backbone interact. energy: 0.017 local terms energy: -544.556311 where: bonds (distance) C4'-P energy: -95.427 bonds (distance) P-C4' energy: -97.448 flat angles C4'-P-C4' energy: -126.472 flat angles P-C4'-P energy: -68.188 tors. eta vs tors. theta energy: -157.022 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1729.140365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.140365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.372935 (E_RNA) where: Base-Base interactions energy: -1170.383 where: short stacking energy: -501.636 Base-Backbone interact. energy: 4.235 local terms energy: -569.224882 where: bonds (distance) C4'-P energy: -101.666 bonds (distance) P-C4' energy: -104.721 flat angles C4'-P-C4' energy: -122.000 flat angles P-C4'-P energy: -85.743 tors. eta vs tors. theta energy: -155.095 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1585.862700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.862700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.966164 (E_RNA) where: Base-Base interactions energy: -1095.783 where: short stacking energy: -460.864 Base-Backbone interact. energy: -2.224 local terms energy: -489.958908 where: bonds (distance) C4'-P energy: -89.958 bonds (distance) P-C4' energy: -85.431 flat angles C4'-P-C4' energy: -112.907 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -134.898 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1525.680205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.680205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.471109 (E_RNA) where: Base-Base interactions energy: -1052.006 where: short stacking energy: -431.116 Base-Backbone interact. energy: -0.718 local terms energy: -479.747209 where: bonds (distance) C4'-P energy: -96.231 bonds (distance) P-C4' energy: -97.270 flat angles C4'-P-C4' energy: -99.493 flat angles P-C4'-P energy: -67.570 tors. eta vs tors. theta energy: -119.183 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2287.368064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.368064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.801249 (E_RNA) where: Base-Base interactions energy: -1583.846 where: short stacking energy: -664.174 Base-Backbone interact. energy: -2.984 local terms energy: -703.971471 where: bonds (distance) C4'-P energy: -118.588 bonds (distance) P-C4' energy: -124.155 flat angles C4'-P-C4' energy: -149.304 flat angles P-C4'-P energy: -99.289 tors. eta vs tors. theta energy: -212.636 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2200.370173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.370173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.298573 (E_RNA) where: Base-Base interactions energy: -1533.189 where: short stacking energy: -648.560 Base-Backbone interact. energy: -0.573 local terms energy: -672.536420 where: bonds (distance) C4'-P energy: -120.112 bonds (distance) P-C4' energy: -118.565 flat angles C4'-P-C4' energy: -141.598 flat angles P-C4'-P energy: -91.391 tors. eta vs tors. theta energy: -200.870 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2124.071253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.071253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.955880 (E_RNA) where: Base-Base interactions energy: -1455.707 where: short stacking energy: -607.107 Base-Backbone interact. energy: -0.778 local terms energy: -670.470702 where: bonds (distance) C4'-P energy: -114.390 bonds (distance) P-C4' energy: -120.894 flat angles C4'-P-C4' energy: -139.109 flat angles P-C4'-P energy: -94.059 tors. eta vs tors. theta energy: -202.018 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2026.838499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.838499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.823078 (E_RNA) where: Base-Base interactions energy: -1373.647 where: short stacking energy: -567.041 Base-Backbone interact. energy: -0.514 local terms energy: -655.661737 where: bonds (distance) C4'-P energy: -124.154 bonds (distance) P-C4' energy: -123.848 flat angles C4'-P-C4' energy: -133.373 flat angles P-C4'-P energy: -82.209 tors. eta vs tors. theta energy: -192.079 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2027.015505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.015505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.092895 (E_RNA) where: Base-Base interactions energy: -1416.253 where: short stacking energy: -599.835 Base-Backbone interact. energy: 6.954 local terms energy: -621.794132 where: bonds (distance) C4'-P energy: -106.247 bonds (distance) P-C4' energy: -109.716 flat angles C4'-P-C4' energy: -128.451 flat angles P-C4'-P energy: -75.115 tors. eta vs tors. theta energy: -202.265 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1962.035093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.035093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.293299 (E_RNA) where: Base-Base interactions energy: -1347.670 where: short stacking energy: -571.077 Base-Backbone interact. energy: -0.119 local terms energy: -619.504603 where: bonds (distance) C4'-P energy: -110.063 bonds (distance) P-C4' energy: -106.909 flat angles C4'-P-C4' energy: -124.520 flat angles P-C4'-P energy: -88.336 tors. eta vs tors. theta energy: -189.676 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1739.481261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.481261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.094014 (E_RNA) where: Base-Base interactions energy: -1206.360 where: short stacking energy: -498.502 Base-Backbone interact. energy: -1.961 local terms energy: -535.772991 where: bonds (distance) C4'-P energy: -91.709 bonds (distance) P-C4' energy: -94.898 flat angles C4'-P-C4' energy: -113.959 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -153.447 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1691.111514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.111514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.758994 (E_RNA) where: Base-Base interactions energy: -1172.766 where: short stacking energy: -472.786 Base-Backbone interact. energy: -0.374 local terms energy: -521.619109 where: bonds (distance) C4'-P energy: -89.694 bonds (distance) P-C4' energy: -101.377 flat angles C4'-P-C4' energy: -115.697 flat angles P-C4'-P energy: -74.896 tors. eta vs tors. theta energy: -139.955 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1568.174949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.174949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.997153 (E_RNA) where: Base-Base interactions energy: -1074.574 where: short stacking energy: -453.402 Base-Backbone interact. energy: 3.997 local terms energy: -501.419671 where: bonds (distance) C4'-P energy: -93.467 bonds (distance) P-C4' energy: -84.422 flat angles C4'-P-C4' energy: -115.650 flat angles P-C4'-P energy: -79.408 tors. eta vs tors. theta energy: -128.472 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1492.074892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.074892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.188662 (E_RNA) where: Base-Base interactions energy: -1030.835 where: short stacking energy: -433.716 Base-Backbone interact. energy: 3.530 local terms energy: -467.884250 where: bonds (distance) C4'-P energy: -88.274 bonds (distance) P-C4' energy: -102.669 flat angles C4'-P-C4' energy: -100.087 flat angles P-C4'-P energy: -60.247 tors. eta vs tors. theta energy: -116.607 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2293.712354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.712354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.145116 (E_RNA) where: Base-Base interactions energy: -1584.100 where: short stacking energy: -658.371 Base-Backbone interact. energy: -3.396 local terms energy: -707.648234 where: bonds (distance) C4'-P energy: -126.278 bonds (distance) P-C4' energy: -119.592 flat angles C4'-P-C4' energy: -145.833 flat angles P-C4'-P energy: -109.390 tors. eta vs tors. theta energy: -206.555 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2191.257858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.257858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.829330 (E_RNA) where: Base-Base interactions energy: -1494.156 where: short stacking energy: -649.176 Base-Backbone interact. energy: -2.004 local terms energy: -698.670191 where: bonds (distance) C4'-P energy: -123.171 bonds (distance) P-C4' energy: -125.105 flat angles C4'-P-C4' energy: -146.357 flat angles P-C4'-P energy: -101.804 tors. eta vs tors. theta energy: -202.233 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2117.731446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.731446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.028477 (E_RNA) where: Base-Base interactions energy: -1450.256 where: short stacking energy: -612.377 Base-Backbone interact. energy: -1.647 local terms energy: -669.125715 where: bonds (distance) C4'-P energy: -111.060 bonds (distance) P-C4' energy: -115.334 flat angles C4'-P-C4' energy: -152.638 flat angles P-C4'-P energy: -100.860 tors. eta vs tors. theta energy: -189.235 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2095.472149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.472149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.344301 (E_RNA) where: Base-Base interactions energy: -1438.841 where: short stacking energy: -586.130 Base-Backbone interact. energy: 0.358 local terms energy: -659.861189 where: bonds (distance) C4'-P energy: -106.723 bonds (distance) P-C4' energy: -125.906 flat angles C4'-P-C4' energy: -143.193 flat angles P-C4'-P energy: -93.135 tors. eta vs tors. theta energy: -190.903 Dist. restrs. and SS energy: 2.872 (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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2014.765848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.765848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.334432 (E_RNA) where: Base-Base interactions energy: -1401.930 where: short stacking energy: -605.109 Base-Backbone interact. energy: 0.854 local terms energy: -620.257752 where: bonds (distance) C4'-P energy: -99.651 bonds (distance) P-C4' energy: -108.843 flat angles C4'-P-C4' energy: -132.851 flat angles P-C4'-P energy: -77.790 tors. eta vs tors. theta energy: -201.122 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1948.869370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.869370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.495119 (E_RNA) where: Base-Base interactions energy: -1335.445 where: short stacking energy: -555.000 Base-Backbone interact. energy: -0.973 local terms energy: -615.077525 where: bonds (distance) C4'-P energy: -105.462 bonds (distance) P-C4' energy: -119.237 flat angles C4'-P-C4' energy: -129.808 flat angles P-C4'-P energy: -92.419 tors. eta vs tors. theta energy: -168.152 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1754.079485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.079485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.551012 (E_RNA) where: Base-Base interactions energy: -1203.365 where: short stacking energy: -492.953 Base-Backbone interact. energy: -1.644 local terms energy: -552.541830 where: bonds (distance) C4'-P energy: -97.644 bonds (distance) P-C4' energy: -95.616 flat angles C4'-P-C4' energy: -130.940 flat angles P-C4'-P energy: -70.819 tors. eta vs tors. theta energy: -157.523 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1710.619091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.619091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.683129 (E_RNA) where: Base-Base interactions energy: -1175.054 where: short stacking energy: -499.504 Base-Backbone interact. energy: -2.548 local terms energy: -536.081034 where: bonds (distance) C4'-P energy: -99.765 bonds (distance) P-C4' energy: -103.713 flat angles C4'-P-C4' energy: -115.075 flat angles P-C4'-P energy: -76.657 tors. eta vs tors. theta energy: -140.871 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1557.706178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.706178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.934435 (E_RNA) where: Base-Base interactions energy: -1070.911 where: short stacking energy: -438.144 Base-Backbone interact. energy: 0.398 local terms energy: -490.421866 where: bonds (distance) C4'-P energy: -76.066 bonds (distance) P-C4' energy: -93.093 flat angles C4'-P-C4' energy: -121.469 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -138.446 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1486.532951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.532951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.700724 (E_RNA) where: Base-Base interactions energy: -1007.845 where: short stacking energy: -428.665 Base-Backbone interact. energy: -2.582 local terms energy: -482.273349 where: bonds (distance) C4'-P energy: -88.212 bonds (distance) P-C4' energy: -103.738 flat angles C4'-P-C4' energy: -101.892 flat angles P-C4'-P energy: -77.971 tors. eta vs tors. theta energy: -110.460 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2283.464574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.076784 (E_RNA) where: Base-Base interactions energy: -1588.292 where: short stacking energy: -662.035 Base-Backbone interact. energy: -4.011 local terms energy: -693.774327 where: bonds (distance) C4'-P energy: -112.903 bonds (distance) P-C4' energy: -123.243 flat angles C4'-P-C4' energy: -142.226 flat angles P-C4'-P energy: -98.236 tors. eta vs tors. theta energy: -217.165 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2216.831288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.831288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.449078 (E_RNA) where: Base-Base interactions energy: -1544.259 where: short stacking energy: -658.702 Base-Backbone interact. energy: -1.645 local terms energy: -675.544876 where: bonds (distance) C4'-P energy: -120.855 bonds (distance) P-C4' energy: -109.069 flat angles C4'-P-C4' energy: -139.026 flat angles P-C4'-P energy: -94.517 tors. eta vs tors. theta energy: -212.078 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2111.963452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.963452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.513446 (E_RNA) where: Base-Base interactions energy: -1471.492 where: short stacking energy: -641.722 Base-Backbone interact. energy: -1.297 local terms energy: -641.725113 where: bonds (distance) C4'-P energy: -121.860 bonds (distance) P-C4' energy: -98.698 flat angles C4'-P-C4' energy: -133.713 flat angles P-C4'-P energy: -89.030 tors. eta vs tors. theta energy: -198.423 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2020.743375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.743375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.367149 (E_RNA) where: Base-Base interactions energy: -1365.642 where: short stacking energy: -581.486 Base-Backbone interact. energy: -3.865 local terms energy: -654.859990 where: bonds (distance) C4'-P energy: -109.591 bonds (distance) P-C4' energy: -118.539 flat angles C4'-P-C4' energy: -126.498 flat angles P-C4'-P energy: -107.264 tors. eta vs tors. theta energy: -192.968 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2000.942105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.942105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.756577 (E_RNA) where: Base-Base interactions energy: -1400.810 where: short stacking energy: -604.430 Base-Backbone interact. energy: -1.832 local terms energy: -601.114750 where: bonds (distance) C4'-P energy: -98.299 bonds (distance) P-C4' energy: -108.075 flat angles C4'-P-C4' energy: -126.985 flat angles P-C4'-P energy: -87.961 tors. eta vs tors. theta energy: -179.793 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1899.513405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.513405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.442913 (E_RNA) where: Base-Base interactions energy: -1335.503 where: short stacking energy: -535.075 Base-Backbone interact. energy: 0.235 local terms energy: -567.174208 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -86.242 flat angles C4'-P-C4' energy: -117.994 flat angles P-C4'-P energy: -81.871 tors. eta vs tors. theta energy: -174.315 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1752.635302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.635302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.304983 (E_RNA) where: Base-Base interactions energy: -1191.553 where: short stacking energy: -494.278 Base-Backbone interact. energy: -3.358 local terms energy: -560.393620 where: bonds (distance) C4'-P energy: -91.616 bonds (distance) P-C4' energy: -108.775 flat angles C4'-P-C4' energy: -117.554 flat angles P-C4'-P energy: -88.133 tors. eta vs tors. theta energy: -154.316 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1697.404372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.404372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.060927 (E_RNA) where: Base-Base interactions energy: -1161.773 where: short stacking energy: -481.133 Base-Backbone interact. energy: -2.951 local terms energy: -535.336569 where: bonds (distance) C4'-P energy: -99.916 bonds (distance) P-C4' energy: -106.361 flat angles C4'-P-C4' energy: -106.252 flat angles P-C4'-P energy: -76.465 tors. eta vs tors. theta energy: -146.343 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1555.843097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.843097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.713223 (E_RNA) where: Base-Base interactions energy: -1066.096 where: short stacking energy: -433.080 Base-Backbone interact. energy: 2.581 local terms energy: -501.198727 where: bonds (distance) C4'-P energy: -101.436 bonds (distance) P-C4' energy: -96.938 flat angles C4'-P-C4' energy: -102.860 flat angles P-C4'-P energy: -84.651 tors. eta vs tors. theta energy: -115.313 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1566.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.243399 (E_RNA) where: Base-Base interactions energy: -1074.025 where: short stacking energy: -432.090 Base-Backbone interact. energy: -3.725 local terms energy: -490.492886 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -106.978 flat angles C4'-P-C4' energy: -108.544 flat angles P-C4'-P energy: -79.713 tors. eta vs tors. theta energy: -112.241 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2311.980552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.980552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.678641 (E_RNA) where: Base-Base interactions energy: -1599.897 where: short stacking energy: -681.047 Base-Backbone interact. energy: -3.282 local terms energy: -710.499753 where: bonds (distance) C4'-P energy: -125.864 bonds (distance) P-C4' energy: -129.582 flat angles C4'-P-C4' energy: -143.881 flat angles P-C4'-P energy: -95.484 tors. eta vs tors. theta energy: -215.689 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2204.243536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.243536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.987049 (E_RNA) where: Base-Base interactions energy: -1533.841 where: short stacking energy: -618.355 Base-Backbone interact. energy: -1.776 local terms energy: -675.369785 where: bonds (distance) C4'-P energy: -111.800 bonds (distance) P-C4' energy: -125.254 flat angles C4'-P-C4' energy: -145.468 flat angles P-C4'-P energy: -83.033 tors. eta vs tors. theta energy: -209.815 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2116.005220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.005220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.736179 (E_RNA) where: Base-Base interactions energy: -1457.052 where: short stacking energy: -634.955 Base-Backbone interact. energy: -0.932 local terms energy: -659.752155 where: bonds (distance) C4'-P energy: -108.164 bonds (distance) P-C4' energy: -126.662 flat angles C4'-P-C4' energy: -141.139 flat angles P-C4'-P energy: -85.459 tors. eta vs tors. theta energy: -198.328 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2055.923708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.923708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.329735 (E_RNA) where: Base-Base interactions energy: -1449.612 where: short stacking energy: -600.693 Base-Backbone interact. energy: -3.016 local terms energy: -607.701251 where: bonds (distance) C4'-P energy: -97.952 bonds (distance) P-C4' energy: -100.102 flat angles C4'-P-C4' energy: -130.324 flat angles P-C4'-P energy: -88.181 tors. eta vs tors. theta energy: -191.143 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1939.106735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.106735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.996697 (E_RNA) where: Base-Base interactions energy: -1290.020 where: short stacking energy: -561.468 Base-Backbone interact. energy: -1.670 local terms energy: -652.307006 where: bonds (distance) C4'-P energy: -115.898 bonds (distance) P-C4' energy: -116.184 flat angles C4'-P-C4' energy: -147.858 flat angles P-C4'-P energy: -88.149 tors. eta vs tors. theta energy: -184.218 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1934.280375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.280375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.722198 (E_RNA) where: Base-Base interactions energy: -1332.223 where: short stacking energy: -558.660 Base-Backbone interact. energy: 2.026 local terms energy: -606.524658 where: bonds (distance) C4'-P energy: -113.097 bonds (distance) P-C4' energy: -97.006 flat angles C4'-P-C4' energy: -123.759 flat angles P-C4'-P energy: -85.487 tors. eta vs tors. theta energy: -187.176 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1762.205416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.205416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.057925 (E_RNA) where: Base-Base interactions energy: -1212.731 where: short stacking energy: -503.177 Base-Backbone interact. energy: -0.886 local terms energy: -551.441701 where: bonds (distance) C4'-P energy: -104.225 bonds (distance) P-C4' energy: -113.725 flat angles C4'-P-C4' energy: -105.818 flat angles P-C4'-P energy: -74.616 tors. eta vs tors. theta energy: -153.058 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1649.001936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.001936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.231636 (E_RNA) where: Base-Base interactions energy: -1119.395 where: short stacking energy: -439.899 Base-Backbone interact. energy: 2.016 local terms energy: -535.852543 where: bonds (distance) C4'-P energy: -110.244 bonds (distance) P-C4' energy: -97.947 flat angles C4'-P-C4' energy: -124.447 flat angles P-C4'-P energy: -69.820 tors. eta vs tors. theta energy: -133.394 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1572.827436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.827436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.034150 (E_RNA) where: Base-Base interactions energy: -1088.376 where: short stacking energy: -464.271 Base-Backbone interact. energy: -1.878 local terms energy: -485.779927 where: bonds (distance) C4'-P energy: -92.846 bonds (distance) P-C4' energy: -94.126 flat angles C4'-P-C4' energy: -111.499 flat angles P-C4'-P energy: -66.525 tors. eta vs tors. theta energy: -120.784 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1576.704596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.704596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.967596 (E_RNA) where: Base-Base interactions energy: -1089.393 where: short stacking energy: -446.405 Base-Backbone interact. energy: -3.535 local terms energy: -486.038842 where: bonds (distance) C4'-P energy: -95.317 bonds (distance) P-C4' energy: -104.941 flat angles C4'-P-C4' energy: -99.259 flat angles P-C4'-P energy: -71.310 tors. eta vs tors. theta energy: -115.212 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2280.848728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.848728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.791441 (E_RNA) where: Base-Base interactions energy: -1569.351 where: short stacking energy: -658.399 Base-Backbone interact. energy: -2.000 local terms energy: -711.440570 where: bonds (distance) C4'-P energy: -125.783 bonds (distance) P-C4' energy: -114.263 flat angles C4'-P-C4' energy: -149.547 flat angles P-C4'-P energy: -110.072 tors. eta vs tors. theta energy: -211.776 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2192.263175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.263175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.559005 (E_RNA) where: Base-Base interactions energy: -1506.988 where: short stacking energy: -627.528 Base-Backbone interact. energy: -2.191 local terms energy: -690.379643 where: bonds (distance) C4'-P energy: -124.951 bonds (distance) P-C4' energy: -107.006 flat angles C4'-P-C4' energy: -141.603 flat angles P-C4'-P energy: -102.904 tors. eta vs tors. theta energy: -213.914 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2080.877061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.877061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.061130 (E_RNA) where: Base-Base interactions energy: -1423.720 where: short stacking energy: -602.510 Base-Backbone interact. energy: -0.652 local terms energy: -658.689304 where: bonds (distance) C4'-P energy: -125.980 bonds (distance) P-C4' energy: -103.595 flat angles C4'-P-C4' energy: -139.525 flat angles P-C4'-P energy: -91.422 tors. eta vs tors. theta energy: -198.168 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2096.921294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.921294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.142012 (E_RNA) where: Base-Base interactions energy: -1447.149 where: short stacking energy: -615.274 Base-Backbone interact. energy: -0.491 local terms energy: -653.502181 where: bonds (distance) C4'-P energy: -121.729 bonds (distance) P-C4' energy: -123.328 flat angles C4'-P-C4' energy: -134.296 flat angles P-C4'-P energy: -75.715 tors. eta vs tors. theta energy: -198.435 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1926.794087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.794087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.178916 (E_RNA) where: Base-Base interactions energy: -1330.523 where: short stacking energy: -566.934 Base-Backbone interact. energy: 0.051 local terms energy: -600.706654 where: bonds (distance) C4'-P energy: -109.414 bonds (distance) P-C4' energy: -107.353 flat angles C4'-P-C4' energy: -124.424 flat angles P-C4'-P energy: -89.816 tors. eta vs tors. theta energy: -169.699 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1867.356947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.356947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.965034 (E_RNA) where: Base-Base interactions energy: -1276.473 where: short stacking energy: -511.741 Base-Backbone interact. energy: -2.453 local terms energy: -594.039061 where: bonds (distance) C4'-P energy: -105.195 bonds (distance) P-C4' energy: -115.079 flat angles C4'-P-C4' energy: -126.249 flat angles P-C4'-P energy: -90.749 tors. eta vs tors. theta energy: -156.767 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1752.743359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.743359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.049129 (E_RNA) where: Base-Base interactions energy: -1207.622 where: short stacking energy: -500.246 Base-Backbone interact. energy: 1.546 local terms energy: -548.972858 where: bonds (distance) C4'-P energy: -103.417 bonds (distance) P-C4' energy: -102.019 flat angles C4'-P-C4' energy: -110.437 flat angles P-C4'-P energy: -77.812 tors. eta vs tors. theta energy: -155.288 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1638.283486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.283486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.385143 (E_RNA) where: Base-Base interactions energy: -1121.264 where: short stacking energy: -445.511 Base-Backbone interact. energy: 1.355 local terms energy: -521.476350 where: bonds (distance) C4'-P energy: -98.180 bonds (distance) P-C4' energy: -105.168 flat angles C4'-P-C4' energy: -114.763 flat angles P-C4'-P energy: -59.940 tors. eta vs tors. theta energy: -143.426 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1602.844992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.844992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.291386 (E_RNA) where: Base-Base interactions energy: -1106.389 where: short stacking energy: -441.577 Base-Backbone interact. energy: 0.924 local terms energy: -499.826459 where: bonds (distance) C4'-P energy: -103.888 bonds (distance) P-C4' energy: -91.915 flat angles C4'-P-C4' energy: -96.292 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -147.372 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1461.745434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.745434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.680108 (E_RNA) where: Base-Base interactions energy: -1008.783 where: short stacking energy: -423.361 Base-Backbone interact. energy: -2.322 local terms energy: -464.575041 where: bonds (distance) C4'-P energy: -71.643 bonds (distance) P-C4' energy: -111.264 flat angles C4'-P-C4' energy: -101.806 flat angles P-C4'-P energy: -65.110 tors. eta vs tors. theta energy: -114.752 Dist. restrs. and SS energy: 13.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2301.328240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.328240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.466121 (E_RNA) where: Base-Base interactions energy: -1591.223 where: short stacking energy: -664.781 Base-Backbone interact. energy: -2.606 local terms energy: -710.637233 where: bonds (distance) C4'-P energy: -120.045 bonds (distance) P-C4' energy: -126.718 flat angles C4'-P-C4' energy: -154.580 flat angles P-C4'-P energy: -95.458 tors. eta vs tors. theta energy: -213.836 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2200.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.763030 (E_RNA) where: Base-Base interactions energy: -1504.935 where: short stacking energy: -630.835 Base-Backbone interact. energy: -3.736 local terms energy: -698.091934 where: bonds (distance) C4'-P energy: -126.558 bonds (distance) P-C4' energy: -122.322 flat angles C4'-P-C4' energy: -140.633 flat angles P-C4'-P energy: -98.847 tors. eta vs tors. theta energy: -209.732 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2091.686490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.686490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.219075 (E_RNA) where: Base-Base interactions energy: -1438.939 where: short stacking energy: -611.353 Base-Backbone interact. energy: 1.837 local terms energy: -656.116814 where: bonds (distance) C4'-P energy: -106.546 bonds (distance) P-C4' energy: -109.166 flat angles C4'-P-C4' energy: -147.706 flat angles P-C4'-P energy: -96.870 tors. eta vs tors. theta energy: -195.828 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2073.253631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.253631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.112568 (E_RNA) where: Base-Base interactions energy: -1446.330 where: short stacking energy: -621.669 Base-Backbone interact. energy: 0.970 local terms energy: -632.752899 where: bonds (distance) C4'-P energy: -103.447 bonds (distance) P-C4' energy: -122.559 flat angles C4'-P-C4' energy: -136.604 flat angles P-C4'-P energy: -76.240 tors. eta vs tors. theta energy: -193.904 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1986.833837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.833837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.121533 (E_RNA) where: Base-Base interactions energy: -1383.712 where: short stacking energy: -562.596 Base-Backbone interact. energy: 1.375 local terms energy: -608.784149 where: bonds (distance) C4'-P energy: -102.168 bonds (distance) P-C4' energy: -110.877 flat angles C4'-P-C4' energy: -121.287 flat angles P-C4'-P energy: -91.980 tors. eta vs tors. theta energy: -182.473 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1895.078900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.078900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.975020 (E_RNA) where: Base-Base interactions energy: -1316.016 where: short stacking energy: -543.814 Base-Backbone interact. energy: -1.372 local terms energy: -582.586867 where: bonds (distance) C4'-P energy: -97.105 bonds (distance) P-C4' energy: -100.699 flat angles C4'-P-C4' energy: -119.828 flat angles P-C4'-P energy: -86.133 tors. eta vs tors. theta energy: -178.823 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1682.761907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.761907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.076158 (E_RNA) where: Base-Base interactions energy: -1114.872 where: short stacking energy: -457.111 Base-Backbone interact. energy: -2.239 local terms energy: -567.965547 where: bonds (distance) C4'-P energy: -109.702 bonds (distance) P-C4' energy: -109.248 flat angles C4'-P-C4' energy: -130.179 flat angles P-C4'-P energy: -86.735 tors. eta vs tors. theta energy: -132.102 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1635.551123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.551123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.533308 (E_RNA) where: Base-Base interactions energy: -1146.095 where: short stacking energy: -484.182 Base-Backbone interact. energy: -2.141 local terms energy: -493.298055 where: bonds (distance) C4'-P energy: -103.865 bonds (distance) P-C4' energy: -87.051 flat angles C4'-P-C4' energy: -104.786 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -142.059 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1580.743824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.743824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.351477 (E_RNA) where: Base-Base interactions energy: -1047.898 where: short stacking energy: -423.494 Base-Backbone interact. energy: -0.563 local terms energy: -536.891079 where: bonds (distance) C4'-P energy: -104.584 bonds (distance) P-C4' energy: -109.145 flat angles C4'-P-C4' energy: -120.728 flat angles P-C4'-P energy: -66.946 tors. eta vs tors. theta energy: -135.488 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1464.586704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.586704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.797118 (E_RNA) where: Base-Base interactions energy: -1026.272 where: short stacking energy: -421.659 Base-Backbone interact. energy: 3.514 local terms energy: -456.038931 where: bonds (distance) C4'-P energy: -75.474 bonds (distance) P-C4' energy: -95.195 flat angles C4'-P-C4' energy: -97.188 flat angles P-C4'-P energy: -66.634 tors. eta vs tors. theta energy: -121.548 Dist. restrs. and SS energy: 14.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2293.507320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.507320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.508204 (E_RNA) where: Base-Base interactions energy: -1591.893 where: short stacking energy: -663.416 Base-Backbone interact. energy: -1.048 local terms energy: -702.567260 where: bonds (distance) C4'-P energy: -118.601 bonds (distance) P-C4' energy: -126.373 flat angles C4'-P-C4' energy: -140.794 flat angles P-C4'-P energy: -105.963 tors. eta vs tors. theta energy: -210.837 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. 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: 0.950000 Total energy: -2211.137346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.137346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.519062 (E_RNA) where: Base-Base interactions energy: -1509.189 where: short stacking energy: -656.888 Base-Backbone interact. energy: -2.896 local terms energy: -703.433694 where: bonds (distance) C4'-P energy: -130.845 bonds (distance) P-C4' energy: -117.651 flat angles C4'-P-C4' energy: -150.657 flat angles P-C4'-P energy: -90.195 tors. eta vs tors. theta energy: -214.085 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2121.914876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.914876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.891778 (E_RNA) where: Base-Base interactions energy: -1467.436 where: short stacking energy: -617.744 Base-Backbone interact. energy: -1.538 local terms energy: -655.917643 where: bonds (distance) C4'-P energy: -109.575 bonds (distance) P-C4' energy: -112.336 flat angles C4'-P-C4' energy: -135.353 flat angles P-C4'-P energy: -94.011 tors. eta vs tors. theta energy: -204.642 Dist. restrs. and SS energy: 2.977 (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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2084.606084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.606084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.847185 (E_RNA) where: Base-Base interactions energy: -1405.189 where: short stacking energy: -582.583 Base-Backbone interact. energy: -1.876 local terms energy: -680.781610 where: bonds (distance) C4'-P energy: -117.792 bonds (distance) P-C4' energy: -134.213 flat angles C4'-P-C4' energy: -131.951 flat angles P-C4'-P energy: -104.548 tors. eta vs tors. theta energy: -192.278 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2007.889393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.889393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.726495 (E_RNA) where: Base-Base interactions energy: -1379.166 where: short stacking energy: -573.581 Base-Backbone interact. energy: -2.592 local terms energy: -628.968456 where: bonds (distance) C4'-P energy: -104.290 bonds (distance) P-C4' energy: -111.495 flat angles C4'-P-C4' energy: -136.952 flat angles P-C4'-P energy: -87.638 tors. eta vs tors. theta energy: -188.594 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1884.057337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.057337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.367500 (E_RNA) where: Base-Base interactions energy: -1312.654 where: short stacking energy: -555.720 Base-Backbone interact. energy: -1.452 local terms energy: -575.261521 where: bonds (distance) C4'-P energy: -82.095 bonds (distance) P-C4' energy: -109.306 flat angles C4'-P-C4' energy: -113.963 flat angles P-C4'-P energy: -90.119 tors. eta vs tors. theta energy: -179.778 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1682.008217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.008217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.693995 (E_RNA) where: Base-Base interactions energy: -1127.142 where: short stacking energy: -490.558 Base-Backbone interact. energy: -0.698 local terms energy: -555.853449 where: bonds (distance) C4'-P energy: -117.966 bonds (distance) P-C4' energy: -107.428 flat angles C4'-P-C4' energy: -123.142 flat angles P-C4'-P energy: -74.370 tors. eta vs tors. theta energy: -132.947 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1655.142076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.142076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.866964 (E_RNA) where: Base-Base interactions energy: -1120.100 where: short stacking energy: -477.665 Base-Backbone interact. energy: 2.624 local terms energy: -542.390299 where: bonds (distance) C4'-P energy: -92.975 bonds (distance) P-C4' energy: -104.923 flat angles C4'-P-C4' energy: -131.195 flat angles P-C4'-P energy: -79.183 tors. eta vs tors. theta energy: -134.113 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1554.592393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.592393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.113073 (E_RNA) where: Base-Base interactions energy: -1081.496 where: short stacking energy: -447.799 Base-Backbone interact. energy: 1.806 local terms energy: -480.423636 where: bonds (distance) C4'-P energy: -94.863 bonds (distance) P-C4' energy: -97.190 flat angles C4'-P-C4' energy: -113.092 flat angles P-C4'-P energy: -60.511 tors. eta vs tors. theta energy: -114.768 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1654.430258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.430258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.269718 (E_RNA) where: Base-Base interactions energy: -1145.349 where: short stacking energy: -463.034 Base-Backbone interact. energy: 0.867 local terms energy: -513.787798 where: bonds (distance) C4'-P energy: -85.579 bonds (distance) P-C4' energy: -89.722 flat angles C4'-P-C4' energy: -123.261 flat angles P-C4'-P energy: -82.171 tors. eta vs tors. theta energy: -133.055 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2291.253135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.253135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.801623 (E_RNA) where: Base-Base interactions energy: -1600.666 where: short stacking energy: -662.619 Base-Backbone interact. energy: -1.182 local terms energy: -691.953423 where: bonds (distance) C4'-P energy: -98.558 bonds (distance) P-C4' energy: -128.905 flat angles C4'-P-C4' energy: -145.619 flat angles P-C4'-P energy: -100.418 tors. eta vs tors. theta energy: -218.453 Dist. restrs. and SS energy: 2.548 (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: 469 Temperature: 0.950000 Total energy: -2222.028572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.028572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.688148 (E_RNA) where: Base-Base interactions energy: -1509.270 where: short stacking energy: -631.103 Base-Backbone interact. energy: -3.977 local terms energy: -714.440977 where: bonds (distance) C4'-P energy: -123.510 bonds (distance) P-C4' energy: -118.445 flat angles C4'-P-C4' energy: -151.048 flat angles P-C4'-P energy: -108.475 tors. eta vs tors. theta energy: -212.964 Dist. restrs. and SS energy: 5.660 (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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2125.681103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.681103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.517288 (E_RNA) where: Base-Base interactions energy: -1469.139 where: short stacking energy: -617.419 Base-Backbone interact. energy: -1.704 local terms energy: -659.674669 where: bonds (distance) C4'-P energy: -116.471 bonds (distance) P-C4' energy: -125.151 flat angles C4'-P-C4' energy: -127.909 flat angles P-C4'-P energy: -87.136 tors. eta vs tors. theta energy: -203.008 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2081.467687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.467687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.794351 (E_RNA) where: Base-Base interactions energy: -1431.545 where: short stacking energy: -598.706 Base-Backbone interact. energy: -1.010 local terms energy: -652.239244 where: bonds (distance) C4'-P energy: -98.568 bonds (distance) P-C4' energy: -110.688 flat angles C4'-P-C4' energy: -142.683 flat angles P-C4'-P energy: -102.001 tors. eta vs tors. theta energy: -198.299 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2033.694936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.694936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.437299 (E_RNA) where: Base-Base interactions energy: -1382.949 where: short stacking energy: -585.030 Base-Backbone interact. energy: -3.208 local terms energy: -651.280387 where: bonds (distance) C4'-P energy: -103.392 bonds (distance) P-C4' energy: -125.842 flat angles C4'-P-C4' energy: -139.326 flat angles P-C4'-P energy: -90.813 tors. eta vs tors. theta energy: -191.908 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1874.301240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.301240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.991319 (E_RNA) where: Base-Base interactions energy: -1296.386 where: short stacking energy: -548.215 Base-Backbone interact. energy: -3.189 local terms energy: -580.415995 where: bonds (distance) C4'-P energy: -103.052 bonds (distance) P-C4' energy: -100.881 flat angles C4'-P-C4' energy: -119.722 flat angles P-C4'-P energy: -86.204 tors. eta vs tors. theta energy: -170.557 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1724.535375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.535375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.083344 (E_RNA) where: Base-Base interactions energy: -1172.035 where: short stacking energy: -481.722 Base-Backbone interact. energy: -1.295 local terms energy: -558.753924 where: bonds (distance) C4'-P energy: -114.186 bonds (distance) P-C4' energy: -99.105 flat angles C4'-P-C4' energy: -124.515 flat angles P-C4'-P energy: -81.177 tors. eta vs tors. theta energy: -139.771 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1658.376435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.376435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.046670 (E_RNA) where: Base-Base interactions energy: -1126.307 where: short stacking energy: -474.962 Base-Backbone interact. energy: -1.886 local terms energy: -534.852853 where: bonds (distance) C4'-P energy: -80.068 bonds (distance) P-C4' energy: -112.250 flat angles C4'-P-C4' energy: -118.900 flat angles P-C4'-P energy: -71.596 tors. eta vs tors. theta energy: -152.039 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1576.208385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.208385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.298190 (E_RNA) where: Base-Base interactions energy: -1081.144 where: short stacking energy: -463.261 Base-Backbone interact. energy: 0.157 local terms energy: -500.311867 where: bonds (distance) C4'-P energy: -88.758 bonds (distance) P-C4' energy: -112.918 flat angles C4'-P-C4' energy: -93.551 flat angles P-C4'-P energy: -75.662 tors. eta vs tors. theta energy: -129.424 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1513.048879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.048879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.588090 (E_RNA) where: Base-Base interactions energy: -1034.593 where: short stacking energy: -443.567 Base-Backbone interact. energy: -1.935 local terms energy: -481.060702 where: bonds (distance) C4'-P energy: -84.815 bonds (distance) P-C4' energy: -89.467 flat angles C4'-P-C4' energy: -127.414 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -113.309 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2294.875795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.875795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.064896 (E_RNA) where: Base-Base interactions energy: -1598.239 where: short stacking energy: -663.856 Base-Backbone interact. energy: -0.368 local terms energy: -699.458787 where: bonds (distance) C4'-P energy: -118.737 bonds (distance) P-C4' energy: -128.699 flat angles C4'-P-C4' energy: -138.717 flat angles P-C4'-P energy: -98.943 tors. eta vs tors. theta energy: -214.363 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2216.349761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.349761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.485625 (E_RNA) where: Base-Base interactions energy: -1545.124 where: short stacking energy: -647.081 Base-Backbone interact. energy: -1.227 local terms energy: -674.134907 where: bonds (distance) C4'-P energy: -111.312 bonds (distance) P-C4' energy: -119.123 flat angles C4'-P-C4' energy: -141.678 flat angles P-C4'-P energy: -98.132 tors. eta vs tors. theta energy: -203.890 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2116.794380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.794380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.432729 (E_RNA) where: Base-Base interactions energy: -1460.877 where: short stacking energy: -626.055 Base-Backbone interact. energy: -0.915 local terms energy: -657.641105 where: bonds (distance) C4'-P energy: -119.582 bonds (distance) P-C4' energy: -112.013 flat angles C4'-P-C4' energy: -136.034 flat angles P-C4'-P energy: -93.003 tors. eta vs tors. theta energy: -197.009 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2041.438832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.438832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.063461 (E_RNA) where: Base-Base interactions energy: -1407.252 where: short stacking energy: -574.117 Base-Backbone interact. energy: -1.751 local terms energy: -635.060192 where: bonds (distance) C4'-P energy: -107.777 bonds (distance) P-C4' energy: -133.062 flat angles C4'-P-C4' energy: -131.627 flat angles P-C4'-P energy: -77.707 tors. eta vs tors. theta energy: -184.887 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1970.692932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.692932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.283999 (E_RNA) where: Base-Base interactions energy: -1325.120 where: short stacking energy: -546.158 Base-Backbone interact. energy: -0.440 local terms energy: -648.723311 where: bonds (distance) C4'-P energy: -111.367 bonds (distance) P-C4' energy: -131.432 flat angles C4'-P-C4' energy: -133.864 flat angles P-C4'-P energy: -85.075 tors. eta vs tors. theta energy: -186.986 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1897.035517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.035517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.827541 (E_RNA) where: Base-Base interactions energy: -1309.402 where: short stacking energy: -518.749 Base-Backbone interact. energy: -2.792 local terms energy: -589.633595 where: bonds (distance) C4'-P energy: -109.543 bonds (distance) P-C4' energy: -116.548 flat angles C4'-P-C4' energy: -118.983 flat angles P-C4'-P energy: -85.282 tors. eta vs tors. theta energy: -159.278 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1731.690768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.690768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.506961 (E_RNA) where: Base-Base interactions energy: -1182.243 where: short stacking energy: -502.636 Base-Backbone interact. energy: -0.995 local terms energy: -556.268204 where: bonds (distance) C4'-P energy: -104.607 bonds (distance) P-C4' energy: -110.611 flat angles C4'-P-C4' energy: -117.695 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -157.137 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1661.772617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.772617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.262773 (E_RNA) where: Base-Base interactions energy: -1120.541 where: short stacking energy: -457.311 Base-Backbone interact. energy: -0.497 local terms energy: -544.224902 where: bonds (distance) C4'-P energy: -97.458 bonds (distance) P-C4' energy: -127.834 flat angles C4'-P-C4' energy: -112.292 flat angles P-C4'-P energy: -60.597 tors. eta vs tors. theta energy: -146.044 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1535.930541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.930541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.104306 (E_RNA) where: Base-Base interactions energy: -1052.880 where: short stacking energy: -449.664 Base-Backbone interact. energy: -0.573 local terms energy: -493.651868 where: bonds (distance) C4'-P energy: -98.878 bonds (distance) P-C4' energy: -79.533 flat angles C4'-P-C4' energy: -117.740 flat angles P-C4'-P energy: -72.632 tors. eta vs tors. theta energy: -124.869 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1501.107396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.107396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.964474 (E_RNA) where: Base-Base interactions energy: -1061.428 where: short stacking energy: -435.655 Base-Backbone interact. energy: 1.317 local terms energy: -443.852964 where: bonds (distance) C4'-P energy: -94.244 bonds (distance) P-C4' energy: -86.575 flat angles C4'-P-C4' energy: -95.343 flat angles P-C4'-P energy: -57.161 tors. eta vs tors. theta energy: -110.530 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2309.193902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.193902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.320539 (E_RNA) where: Base-Base interactions energy: -1592.483 where: short stacking energy: -664.270 Base-Backbone interact. energy: -1.586 local terms energy: -716.251574 where: bonds (distance) C4'-P energy: -132.640 bonds (distance) P-C4' energy: -127.335 flat angles C4'-P-C4' energy: -150.828 flat angles P-C4'-P energy: -97.355 tors. eta vs tors. theta energy: -208.094 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2191.486630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.486630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.467511 (E_RNA) where: Base-Base interactions energy: -1540.246 where: short stacking energy: -651.204 Base-Backbone interact. energy: -2.348 local terms energy: -657.872804 where: bonds (distance) C4'-P energy: -112.536 bonds (distance) P-C4' energy: -116.490 flat angles C4'-P-C4' energy: -135.941 flat angles P-C4'-P energy: -84.076 tors. eta vs tors. theta energy: -208.830 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2110.248603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.248603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.181657 (E_RNA) where: Base-Base interactions energy: -1454.266 where: short stacking energy: -616.544 Base-Backbone interact. energy: -1.171 local terms energy: -657.744828 where: bonds (distance) C4'-P energy: -114.283 bonds (distance) P-C4' energy: -106.313 flat angles C4'-P-C4' energy: -144.691 flat angles P-C4'-P energy: -92.397 tors. eta vs tors. theta energy: -200.061 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2058.795155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.795155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.773935 (E_RNA) where: Base-Base interactions energy: -1411.608 where: short stacking energy: -598.599 Base-Backbone interact. energy: -0.461 local terms energy: -648.704581 where: bonds (distance) C4'-P energy: -107.433 bonds (distance) P-C4' energy: -128.117 flat angles C4'-P-C4' energy: -133.041 flat angles P-C4'-P energy: -85.342 tors. eta vs tors. theta energy: -194.772 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1973.858296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.858296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.168534 (E_RNA) where: Base-Base interactions energy: -1371.904 where: short stacking energy: -556.434 Base-Backbone interact. energy: -2.858 local terms energy: -603.406024 where: bonds (distance) C4'-P energy: -83.455 bonds (distance) P-C4' energy: -104.456 flat angles C4'-P-C4' energy: -131.299 flat angles P-C4'-P energy: -100.970 tors. eta vs tors. theta energy: -183.227 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1873.443696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.443696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.593138 (E_RNA) where: Base-Base interactions energy: -1297.405 where: short stacking energy: -553.749 Base-Backbone interact. energy: -2.551 local terms energy: -577.637052 where: bonds (distance) C4'-P energy: -100.178 bonds (distance) P-C4' energy: -90.344 flat angles C4'-P-C4' energy: -113.887 flat angles P-C4'-P energy: -96.261 tors. eta vs tors. theta energy: -176.967 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1715.013576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.013576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.498815 (E_RNA) where: Base-Base interactions energy: -1158.425 where: short stacking energy: -495.395 Base-Backbone interact. energy: 4.064 local terms energy: -565.138208 where: bonds (distance) C4'-P energy: -102.764 bonds (distance) P-C4' energy: -102.372 flat angles C4'-P-C4' energy: -126.984 flat angles P-C4'-P energy: -88.050 tors. eta vs tors. theta energy: -144.969 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1655.690285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.690285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.460071 (E_RNA) where: Base-Base interactions energy: -1138.539 where: short stacking energy: -478.298 Base-Backbone interact. energy: -2.012 local terms energy: -517.908149 where: bonds (distance) C4'-P energy: -88.757 bonds (distance) P-C4' energy: -112.670 flat angles C4'-P-C4' energy: -109.671 flat angles P-C4'-P energy: -82.296 tors. eta vs tors. theta energy: -124.515 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1549.040519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.040519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.910949 (E_RNA) where: Base-Base interactions energy: -1051.665 where: short stacking energy: -427.496 Base-Backbone interact. energy: 0.617 local terms energy: -501.862920 where: bonds (distance) C4'-P energy: -96.087 bonds (distance) P-C4' energy: -117.689 flat angles C4'-P-C4' energy: -109.561 flat angles P-C4'-P energy: -70.775 tors. eta vs tors. theta energy: -107.750 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1453.634037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.634037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.994677 (E_RNA) where: Base-Base interactions energy: -997.629 where: short stacking energy: -396.744 Base-Backbone interact. energy: 1.981 local terms energy: -463.346404 where: bonds (distance) C4'-P energy: -95.299 bonds (distance) P-C4' energy: -109.613 flat angles C4'-P-C4' energy: -103.382 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -116.012 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2295.408993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.408993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.697999 (E_RNA) where: Base-Base interactions energy: -1577.680 where: short stacking energy: -666.415 Base-Backbone interact. energy: -2.009 local terms energy: -717.009004 where: bonds (distance) C4'-P energy: -134.167 bonds (distance) P-C4' energy: -116.877 flat angles C4'-P-C4' energy: -146.523 flat angles P-C4'-P energy: -105.611 tors. eta vs tors. theta energy: -213.831 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2194.854880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.854880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.831956 (E_RNA) where: Base-Base interactions energy: -1524.636 where: short stacking energy: -639.730 Base-Backbone interact. energy: -3.766 local terms energy: -670.430249 where: bonds (distance) C4'-P energy: -118.403 bonds (distance) P-C4' energy: -104.738 flat angles C4'-P-C4' energy: -147.486 flat angles P-C4'-P energy: -102.225 tors. eta vs tors. theta energy: -197.578 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2104.234132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.234132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.027040 (E_RNA) where: Base-Base interactions energy: -1443.395 where: short stacking energy: -626.455 Base-Backbone interact. energy: -0.243 local terms energy: -662.388853 where: bonds (distance) C4'-P energy: -111.814 bonds (distance) P-C4' energy: -119.382 flat angles C4'-P-C4' energy: -126.257 flat angles P-C4'-P energy: -98.186 tors. eta vs tors. theta energy: -206.750 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2112.553170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.553170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.453178 (E_RNA) where: Base-Base interactions energy: -1470.282 where: short stacking energy: -619.997 Base-Backbone interact. energy: -1.275 local terms energy: -642.896936 where: bonds (distance) C4'-P energy: -118.811 bonds (distance) P-C4' energy: -108.157 flat angles C4'-P-C4' energy: -139.330 flat angles P-C4'-P energy: -87.970 tors. eta vs tors. theta energy: -188.629 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1978.095978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.095978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.405693 (E_RNA) where: Base-Base interactions energy: -1339.788 where: short stacking energy: -567.931 Base-Backbone interact. energy: -2.917 local terms energy: -637.701153 where: bonds (distance) C4'-P energy: -116.360 bonds (distance) P-C4' energy: -115.168 flat angles C4'-P-C4' energy: -134.065 flat angles P-C4'-P energy: -91.000 tors. eta vs tors. theta energy: -181.109 Dist. restrs. and SS energy: 2.310 (S_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: 472 Temperature: 1.150000 Total energy: -1883.275402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.275402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.061968 (E_RNA) where: Base-Base interactions energy: -1298.235 where: short stacking energy: -564.462 Base-Backbone interact. energy: -3.902 local terms energy: -583.924471 where: bonds (distance) C4'-P energy: -121.157 bonds (distance) P-C4' energy: -102.271 flat angles C4'-P-C4' energy: -130.587 flat angles P-C4'-P energy: -69.354 tors. eta vs tors. theta energy: -160.555 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1755.182753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.182753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.011709 (E_RNA) where: Base-Base interactions energy: -1200.784 where: short stacking energy: -501.444 Base-Backbone interact. energy: -2.190 local terms energy: -556.038130 where: bonds (distance) C4'-P energy: -109.462 bonds (distance) P-C4' energy: -96.666 flat angles C4'-P-C4' energy: -119.986 flat angles P-C4'-P energy: -74.587 tors. eta vs tors. theta energy: -155.337 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1652.339048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.339048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.736593 (E_RNA) where: Base-Base interactions energy: -1130.897 where: short stacking energy: -455.402 Base-Backbone interact. energy: -2.940 local terms energy: -523.899284 where: bonds (distance) C4'-P energy: -87.542 bonds (distance) P-C4' energy: -108.440 flat angles C4'-P-C4' energy: -108.205 flat angles P-C4'-P energy: -78.760 tors. eta vs tors. theta energy: -140.952 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1564.949661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.949661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.118031 (E_RNA) where: Base-Base interactions energy: -1072.191 where: short stacking energy: -436.739 Base-Backbone interact. energy: -1.850 local terms energy: -503.077194 where: bonds (distance) C4'-P energy: -93.145 bonds (distance) P-C4' energy: -93.396 flat angles C4'-P-C4' energy: -122.653 flat angles P-C4'-P energy: -70.871 tors. eta vs tors. theta energy: -123.013 Dist. restrs. and SS energy: 12.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1500.151684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.767116 (E_RNA) where: Base-Base interactions energy: -1062.065 where: short stacking energy: -460.865 Base-Backbone interact. energy: 5.130 local terms energy: -451.832369 where: bonds (distance) C4'-P energy: -82.689 bonds (distance) P-C4' energy: -80.374 flat angles C4'-P-C4' energy: -99.124 flat angles P-C4'-P energy: -66.404 tors. eta vs tors. theta energy: -123.241 Dist. restrs. and SS energy: 8.615 (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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2291.686432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.686432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.535597 (E_RNA) where: Base-Base interactions energy: -1592.214 where: short stacking energy: -682.505 Base-Backbone interact. energy: -1.316 local terms energy: -700.006285 where: bonds (distance) C4'-P energy: -113.753 bonds (distance) P-C4' energy: -130.565 flat angles C4'-P-C4' energy: -147.149 flat angles P-C4'-P energy: -94.833 tors. eta vs tors. theta energy: -213.705 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2178.171386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.171386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.150995 (E_RNA) where: Base-Base interactions energy: -1505.035 where: short stacking energy: -605.975 Base-Backbone interact. energy: -3.874 local terms energy: -675.242029 where: bonds (distance) C4'-P energy: -113.273 bonds (distance) P-C4' energy: -124.228 flat angles C4'-P-C4' energy: -140.730 flat angles P-C4'-P energy: -95.485 tors. eta vs tors. theta energy: -201.526 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2139.647583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.647583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.010229 (E_RNA) where: Base-Base interactions energy: -1479.870 where: short stacking energy: -631.041 Base-Backbone interact. energy: -1.705 local terms energy: -660.435684 where: bonds (distance) C4'-P energy: -116.120 bonds (distance) P-C4' energy: -124.822 flat angles C4'-P-C4' energy: -135.754 flat angles P-C4'-P energy: -84.945 tors. eta vs tors. theta energy: -198.794 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2053.848233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.848233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.751700 (E_RNA) where: Base-Base interactions energy: -1437.542 where: short stacking energy: -594.867 Base-Backbone interact. energy: -1.428 local terms energy: -616.782408 where: bonds (distance) C4'-P energy: -110.962 bonds (distance) P-C4' energy: -103.118 flat angles C4'-P-C4' energy: -134.309 flat angles P-C4'-P energy: -83.962 tors. eta vs tors. theta energy: -184.432 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1975.895650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.895650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.540628 (E_RNA) where: Base-Base interactions energy: -1362.370 where: short stacking energy: -558.147 Base-Backbone interact. energy: 2.247 local terms energy: -618.416975 where: bonds (distance) C4'-P energy: -112.489 bonds (distance) P-C4' energy: -113.386 flat angles C4'-P-C4' energy: -123.215 flat angles P-C4'-P energy: -87.467 tors. eta vs tors. theta energy: -181.861 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1780.428141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.428141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.286288 (E_RNA) where: Base-Base interactions energy: -1202.329 where: short stacking energy: -497.352 Base-Backbone interact. energy: -2.049 local terms energy: -579.908148 where: bonds (distance) C4'-P energy: -98.120 bonds (distance) P-C4' energy: -94.262 flat angles C4'-P-C4' energy: -130.885 flat angles P-C4'-P energy: -95.187 tors. eta vs tors. theta energy: -161.453 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1826.351970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.351970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.964259 (E_RNA) where: Base-Base interactions energy: -1261.480 where: short stacking energy: -525.134 Base-Backbone interact. energy: 0.087 local terms energy: -568.571752 where: bonds (distance) C4'-P energy: -100.007 bonds (distance) P-C4' energy: -108.623 flat angles C4'-P-C4' energy: -119.198 flat angles P-C4'-P energy: -81.742 tors. eta vs tors. theta energy: -159.001 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1634.468835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.468835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.094894 (E_RNA) where: Base-Base interactions energy: -1132.177 where: short stacking energy: -465.218 Base-Backbone interact. energy: -1.539 local terms energy: -505.378814 where: bonds (distance) C4'-P energy: -79.220 bonds (distance) P-C4' energy: -101.701 flat angles C4'-P-C4' energy: -126.263 flat angles P-C4'-P energy: -67.411 tors. eta vs tors. theta energy: -130.783 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1566.921864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.921864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.895519 (E_RNA) where: Base-Base interactions energy: -1073.839 where: short stacking energy: -442.651 Base-Backbone interact. energy: 4.137 local terms energy: -500.193264 where: bonds (distance) C4'-P energy: -92.300 bonds (distance) P-C4' energy: -111.091 flat angles C4'-P-C4' energy: -108.423 flat angles P-C4'-P energy: -64.012 tors. eta vs tors. theta energy: -124.367 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1515.066991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.066991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.801767 (E_RNA) where: Base-Base interactions energy: -1048.640 where: short stacking energy: -414.505 Base-Backbone interact. energy: -3.622 local terms energy: -468.539486 where: bonds (distance) C4'-P energy: -69.028 bonds (distance) P-C4' energy: -101.518 flat angles C4'-P-C4' energy: -101.154 flat angles P-C4'-P energy: -73.307 tors. eta vs tors. theta energy: -123.531 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2283.524611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.524611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.591239 (E_RNA) where: Base-Base interactions energy: -1567.674 where: short stacking energy: -653.615 Base-Backbone interact. energy: -2.954 local terms energy: -714.963402 where: bonds (distance) C4'-P energy: -124.801 bonds (distance) P-C4' energy: -135.663 flat angles C4'-P-C4' energy: -149.581 flat angles P-C4'-P energy: -89.296 tors. eta vs tors. theta energy: -215.622 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2223.213382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.213382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.051520 (E_RNA) where: Base-Base interactions energy: -1528.599 where: short stacking energy: -648.590 Base-Backbone interact. energy: -1.013 local terms energy: -696.439449 where: bonds (distance) C4'-P energy: -123.495 bonds (distance) P-C4' energy: -123.967 flat angles C4'-P-C4' energy: -147.533 flat angles P-C4'-P energy: -93.010 tors. eta vs tors. theta energy: -208.434 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2157.853102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.853102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.685545 (E_RNA) where: Base-Base interactions energy: -1480.376 where: short stacking energy: -647.609 Base-Backbone interact. energy: -1.396 local terms energy: -677.913102 where: bonds (distance) C4'-P energy: -104.455 bonds (distance) P-C4' energy: -122.780 flat angles C4'-P-C4' energy: -139.128 flat angles P-C4'-P energy: -102.302 tors. eta vs tors. theta energy: -209.248 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2060.186715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.186715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.211033 (E_RNA) where: Base-Base interactions energy: -1438.008 where: short stacking energy: -616.994 Base-Backbone interact. energy: -2.268 local terms energy: -622.935603 where: bonds (distance) C4'-P energy: -97.367 bonds (distance) P-C4' energy: -105.610 flat angles C4'-P-C4' energy: -130.079 flat angles P-C4'-P energy: -96.701 tors. eta vs tors. theta energy: -193.179 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1929.785105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.785105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.977757 (E_RNA) where: Base-Base interactions energy: -1336.821 where: short stacking energy: -568.223 Base-Backbone interact. energy: -4.121 local terms energy: -592.035367 where: bonds (distance) C4'-P energy: -97.889 bonds (distance) P-C4' energy: -104.982 flat angles C4'-P-C4' energy: -126.547 flat angles P-C4'-P energy: -87.862 tors. eta vs tors. theta energy: -174.756 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1776.038314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.038314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.220633 (E_RNA) where: Base-Base interactions energy: -1226.179 where: short stacking energy: -516.698 Base-Backbone interact. energy: -1.430 local terms energy: -551.611509 where: bonds (distance) C4'-P energy: -85.754 bonds (distance) P-C4' energy: -92.398 flat angles C4'-P-C4' energy: -136.553 flat angles P-C4'-P energy: -77.785 tors. eta vs tors. theta energy: -159.121 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1784.811692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.811692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.381755 (E_RNA) where: Base-Base interactions energy: -1210.214 where: short stacking energy: -507.384 Base-Backbone interact. energy: -1.680 local terms energy: -578.487130 where: bonds (distance) C4'-P energy: -102.816 bonds (distance) P-C4' energy: -112.157 flat angles C4'-P-C4' energy: -133.723 flat angles P-C4'-P energy: -67.489 tors. eta vs tors. theta energy: -162.301 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1639.651608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.651608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.810627 (E_RNA) where: Base-Base interactions energy: -1124.083 where: short stacking energy: -451.989 Base-Backbone interact. energy: -0.398 local terms energy: -518.329259 where: bonds (distance) C4'-P energy: -95.055 bonds (distance) P-C4' energy: -99.274 flat angles C4'-P-C4' energy: -106.612 flat angles P-C4'-P energy: -80.352 tors. eta vs tors. theta energy: -137.036 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1555.378545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.378545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.291540 (E_RNA) where: Base-Base interactions energy: -1056.798 where: short stacking energy: -434.117 Base-Backbone interact. energy: 0.157 local terms energy: -503.651359 where: bonds (distance) C4'-P energy: -110.779 bonds (distance) P-C4' energy: -102.844 flat angles C4'-P-C4' energy: -93.232 flat angles P-C4'-P energy: -51.992 tors. eta vs tors. theta energy: -144.804 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1513.622205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.622205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.582564 (E_RNA) where: Base-Base interactions energy: -1038.621 where: short stacking energy: -435.864 Base-Backbone interact. energy: -0.191 local terms energy: -478.770907 where: bonds (distance) C4'-P energy: -78.436 bonds (distance) P-C4' energy: -112.614 flat angles C4'-P-C4' energy: -110.658 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -124.646 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2304.872015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.872015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.391803 (E_RNA) where: Base-Base interactions energy: -1606.839 where: short stacking energy: -650.697 Base-Backbone interact. energy: -2.209 local terms energy: -698.343702 where: bonds (distance) C4'-P energy: -123.700 bonds (distance) P-C4' energy: -131.805 flat angles C4'-P-C4' energy: -150.718 flat angles P-C4'-P energy: -90.986 tors. eta vs tors. theta energy: -201.135 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2204.955650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.955650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.113092 (E_RNA) where: Base-Base interactions energy: -1521.090 where: short stacking energy: -631.559 Base-Backbone interact. energy: -3.340 local terms energy: -683.682704 where: bonds (distance) C4'-P energy: -114.724 bonds (distance) P-C4' energy: -118.399 flat angles C4'-P-C4' energy: -140.741 flat angles P-C4'-P energy: -106.847 tors. eta vs tors. theta energy: -202.971 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2146.532193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.532193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.490202 (E_RNA) where: Base-Base interactions energy: -1487.188 where: short stacking energy: -620.182 Base-Backbone interact. energy: -0.074 local terms energy: -661.228452 where: bonds (distance) C4'-P energy: -117.906 bonds (distance) P-C4' energy: -105.366 flat angles C4'-P-C4' energy: -139.776 flat angles P-C4'-P energy: -100.435 tors. eta vs tors. theta energy: -197.746 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2056.437167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.437167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.068829 (E_RNA) where: Base-Base interactions energy: -1403.535 where: short stacking energy: -607.415 Base-Backbone interact. energy: -2.528 local terms energy: -655.005933 where: bonds (distance) C4'-P energy: -111.352 bonds (distance) P-C4' energy: -107.442 flat angles C4'-P-C4' energy: -135.622 flat angles P-C4'-P energy: -98.727 tors. eta vs tors. theta energy: -201.863 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1961.355095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.355095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.272055 (E_RNA) where: Base-Base interactions energy: -1357.554 where: short stacking energy: -553.294 Base-Backbone interact. energy: -0.014 local terms energy: -606.703574 where: bonds (distance) C4'-P energy: -105.505 bonds (distance) P-C4' energy: -123.093 flat angles C4'-P-C4' energy: -122.231 flat angles P-C4'-P energy: -74.707 tors. eta vs tors. theta energy: -181.168 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1827.139292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.139292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.656291 (E_RNA) where: Base-Base interactions energy: -1262.650 where: short stacking energy: -546.863 Base-Backbone interact. energy: -1.919 local terms energy: -564.086492 where: bonds (distance) C4'-P energy: -101.684 bonds (distance) P-C4' energy: -100.883 flat angles C4'-P-C4' energy: -118.078 flat angles P-C4'-P energy: -80.024 tors. eta vs tors. theta energy: -163.417 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1723.173455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.173455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.516416 (E_RNA) where: Base-Base interactions energy: -1191.787 where: short stacking energy: -479.721 Base-Backbone interact. energy: 0.189 local terms energy: -535.918448 where: bonds (distance) C4'-P energy: -104.638 bonds (distance) P-C4' energy: -81.815 flat angles C4'-P-C4' energy: -129.786 flat angles P-C4'-P energy: -70.389 tors. eta vs tors. theta energy: -149.291 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1594.462461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.462461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.940206 (E_RNA) where: Base-Base interactions energy: -1106.212 where: short stacking energy: -439.326 Base-Backbone interact. energy: -1.957 local terms energy: -489.771106 where: bonds (distance) C4'-P energy: -77.339 bonds (distance) P-C4' energy: -91.653 flat angles C4'-P-C4' energy: -121.003 flat angles P-C4'-P energy: -62.154 tors. eta vs tors. theta energy: -137.621 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1613.938374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.938374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.034978 (E_RNA) where: Base-Base interactions energy: -1124.772 where: short stacking energy: -452.201 Base-Backbone interact. energy: 2.408 local terms energy: -494.671020 where: bonds (distance) C4'-P energy: -97.077 bonds (distance) P-C4' energy: -99.080 flat angles C4'-P-C4' energy: -89.545 flat angles P-C4'-P energy: -70.294 tors. eta vs tors. theta energy: -138.675 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1547.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.174819 (E_RNA) where: Base-Base interactions energy: -1096.833 where: short stacking energy: -448.699 Base-Backbone interact. energy: 1.582 local terms energy: -456.923959 where: bonds (distance) C4'-P energy: -97.857 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -99.453 flat angles P-C4'-P energy: -60.351 tors. eta vs tors. theta energy: -121.432 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2310.254761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.254761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.728219 (E_RNA) where: Base-Base interactions energy: -1602.112 where: short stacking energy: -658.796 Base-Backbone interact. energy: -2.992 local terms energy: -708.623961 where: bonds (distance) C4'-P energy: -119.668 bonds (distance) P-C4' energy: -133.883 flat angles C4'-P-C4' energy: -152.347 flat angles P-C4'-P energy: -96.141 tors. eta vs tors. theta energy: -206.584 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2171.483526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.483526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.904731 (E_RNA) where: Base-Base interactions energy: -1505.899 where: short stacking energy: -649.554 Base-Backbone interact. energy: -1.578 local terms energy: -671.427731 where: bonds (distance) C4'-P energy: -109.795 bonds (distance) P-C4' energy: -109.355 flat angles C4'-P-C4' energy: -146.021 flat angles P-C4'-P energy: -100.872 tors. eta vs tors. theta energy: -205.385 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2133.206259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.206259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.111584 (E_RNA) where: Base-Base interactions energy: -1502.833 where: short stacking energy: -644.806 Base-Backbone interact. energy: -2.783 local terms energy: -630.495739 where: bonds (distance) C4'-P energy: -111.056 bonds (distance) P-C4' energy: -98.753 flat angles C4'-P-C4' energy: -127.876 flat angles P-C4'-P energy: -91.548 tors. eta vs tors. theta energy: -201.262 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2090.238668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.238668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.394826 (E_RNA) where: Base-Base interactions energy: -1449.026 where: short stacking energy: -614.450 Base-Backbone interact. energy: -0.593 local terms energy: -642.775840 where: bonds (distance) C4'-P energy: -99.357 bonds (distance) P-C4' energy: -98.540 flat angles C4'-P-C4' energy: -146.912 flat angles P-C4'-P energy: -95.261 tors. eta vs tors. theta energy: -202.706 Dist. restrs. and SS energy: 2.156 (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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1981.221621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.221621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.311252 (E_RNA) where: Base-Base interactions energy: -1354.486 where: short stacking energy: -570.602 Base-Backbone interact. energy: -4.104 local terms energy: -626.720838 where: bonds (distance) C4'-P energy: -118.764 bonds (distance) P-C4' energy: -114.390 flat angles C4'-P-C4' energy: -129.869 flat angles P-C4'-P energy: -82.563 tors. eta vs tors. theta energy: -181.135 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1784.155255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.155255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.043334 (E_RNA) where: Base-Base interactions energy: -1228.380 where: short stacking energy: -498.843 Base-Backbone interact. energy: -2.331 local terms energy: -555.332253 where: bonds (distance) C4'-P energy: -106.781 bonds (distance) P-C4' energy: -109.157 flat angles C4'-P-C4' energy: -114.156 flat angles P-C4'-P energy: -81.159 tors. eta vs tors. theta energy: -144.080 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1787.598557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.598557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.329451 (E_RNA) where: Base-Base interactions energy: -1247.187 where: short stacking energy: -506.167 Base-Backbone interact. energy: -1.371 local terms energy: -544.771780 where: bonds (distance) C4'-P energy: -100.008 bonds (distance) P-C4' energy: -95.725 flat angles C4'-P-C4' energy: -119.721 flat angles P-C4'-P energy: -74.178 tors. eta vs tors. theta energy: -155.140 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1707.006028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.006028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.926525 (E_RNA) where: Base-Base interactions energy: -1173.384 where: short stacking energy: -480.070 Base-Backbone interact. energy: -0.435 local terms energy: -538.107580 where: bonds (distance) C4'-P energy: -103.112 bonds (distance) P-C4' energy: -107.930 flat angles C4'-P-C4' energy: -105.804 flat angles P-C4'-P energy: -81.146 tors. eta vs tors. theta energy: -140.116 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1561.483232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.483232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.787009 (E_RNA) where: Base-Base interactions energy: -1066.036 where: short stacking energy: -464.017 Base-Backbone interact. energy: -1.608 local terms energy: -496.142945 where: bonds (distance) C4'-P energy: -87.335 bonds (distance) P-C4' energy: -96.732 flat angles C4'-P-C4' energy: -107.550 flat angles P-C4'-P energy: -71.900 tors. eta vs tors. theta energy: -132.626 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1542.126646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.126646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.780596 (E_RNA) where: Base-Base interactions energy: -1073.263 where: short stacking energy: -446.504 Base-Backbone interact. energy: -0.823 local terms energy: -474.694648 where: bonds (distance) C4'-P energy: -95.457 bonds (distance) P-C4' energy: -105.144 flat angles C4'-P-C4' energy: -99.263 flat angles P-C4'-P energy: -53.493 tors. eta vs tors. theta energy: -121.337 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2308.095906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.095906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.332147 (E_RNA) where: Base-Base interactions energy: -1626.608 where: short stacking energy: -671.182 Base-Backbone interact. energy: -1.669 local terms energy: -682.056141 where: bonds (distance) C4'-P energy: -113.653 bonds (distance) P-C4' energy: -107.060 flat angles C4'-P-C4' energy: -146.190 flat angles P-C4'-P energy: -107.322 tors. eta vs tors. theta energy: -207.831 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2196.470753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.470753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.704327 (E_RNA) where: Base-Base interactions energy: -1512.407 where: short stacking energy: -656.236 Base-Backbone interact. energy: -2.751 local terms energy: -687.545836 where: bonds (distance) C4'-P energy: -116.606 bonds (distance) P-C4' energy: -114.624 flat angles C4'-P-C4' energy: -144.796 flat angles P-C4'-P energy: -99.990 tors. eta vs tors. theta energy: -211.530 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2124.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.514311 (E_RNA) where: Base-Base interactions energy: -1458.249 where: short stacking energy: -613.068 Base-Backbone interact. energy: -1.715 local terms energy: -666.550964 where: bonds (distance) C4'-P energy: -121.428 bonds (distance) P-C4' energy: -120.067 flat angles C4'-P-C4' energy: -134.864 flat angles P-C4'-P energy: -84.821 tors. eta vs tors. theta energy: -205.372 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2073.709177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.709177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.755867 (E_RNA) where: Base-Base interactions energy: -1433.770 where: short stacking energy: -582.619 Base-Backbone interact. energy: 0.423 local terms energy: -644.408813 where: bonds (distance) C4'-P energy: -111.193 bonds (distance) P-C4' energy: -119.405 flat angles C4'-P-C4' energy: -119.831 flat angles P-C4'-P energy: -92.984 tors. eta vs tors. theta energy: -200.996 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1930.088224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.088224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.623088 (E_RNA) where: Base-Base interactions energy: -1344.692 where: short stacking energy: -549.323 Base-Backbone interact. energy: -0.340 local terms energy: -587.590724 where: bonds (distance) C4'-P energy: -100.399 bonds (distance) P-C4' energy: -99.700 flat angles C4'-P-C4' energy: -132.682 flat angles P-C4'-P energy: -82.177 tors. eta vs tors. theta energy: -172.632 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1821.900513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.900513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.772739 (E_RNA) where: Base-Base interactions energy: -1255.325 where: short stacking energy: -496.581 Base-Backbone interact. energy: -1.999 local terms energy: -567.448469 where: bonds (distance) C4'-P energy: -100.300 bonds (distance) P-C4' energy: -104.430 flat angles C4'-P-C4' energy: -126.869 flat angles P-C4'-P energy: -94.236 tors. eta vs tors. theta energy: -141.613 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1710.532786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.532786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.484064 (E_RNA) where: Base-Base interactions energy: -1190.032 where: short stacking energy: -497.831 Base-Backbone interact. energy: -1.240 local terms energy: -521.212679 where: bonds (distance) C4'-P energy: -89.734 bonds (distance) P-C4' energy: -95.519 flat angles C4'-P-C4' energy: -128.990 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -142.641 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1664.186986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.186986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.354408 (E_RNA) where: Base-Base interactions energy: -1123.108 where: short stacking energy: -481.372 Base-Backbone interact. energy: -2.835 local terms energy: -542.412176 where: bonds (distance) C4'-P energy: -109.449 bonds (distance) P-C4' energy: -105.740 flat angles C4'-P-C4' energy: -117.805 flat angles P-C4'-P energy: -68.714 tors. eta vs tors. theta energy: -140.705 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1659.873254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.873254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.507088 (E_RNA) where: Base-Base interactions energy: -1139.620 where: short stacking energy: -460.683 Base-Backbone interact. energy: 0.685 local terms energy: -525.572449 where: bonds (distance) C4'-P energy: -88.188 bonds (distance) P-C4' energy: -89.811 flat angles C4'-P-C4' energy: -115.103 flat angles P-C4'-P energy: -86.986 tors. eta vs tors. theta energy: -145.484 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1473.072726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.072726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.499439 (E_RNA) where: Base-Base interactions energy: -1013.676 where: short stacking energy: -405.368 Base-Backbone interact. energy: -1.705 local terms energy: -462.118033 where: bonds (distance) C4'-P energy: -86.875 bonds (distance) P-C4' energy: -90.390 flat angles C4'-P-C4' energy: -116.228 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -110.613 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2293.272045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.272045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.527546 (E_RNA) where: Base-Base interactions energy: -1593.813 where: short stacking energy: -665.145 Base-Backbone interact. energy: -3.740 local terms energy: -697.975068 where: bonds (distance) C4'-P energy: -115.214 bonds (distance) P-C4' energy: -118.819 flat angles C4'-P-C4' energy: -154.190 flat angles P-C4'-P energy: -95.135 tors. eta vs tors. theta energy: -214.616 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2187.641541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.641541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.416275 (E_RNA) where: Base-Base interactions energy: -1501.900 where: short stacking energy: -648.419 Base-Backbone interact. energy: -2.446 local terms energy: -689.070856 where: bonds (distance) C4'-P energy: -124.739 bonds (distance) P-C4' energy: -124.053 flat angles C4'-P-C4' energy: -137.615 flat angles P-C4'-P energy: -97.119 tors. eta vs tors. theta energy: -205.545 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2110.067970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.067970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.828220 (E_RNA) where: Base-Base interactions energy: -1445.623 where: short stacking energy: -618.875 Base-Backbone interact. energy: -3.207 local terms energy: -662.997905 where: bonds (distance) C4'-P energy: -110.158 bonds (distance) P-C4' energy: -122.754 flat angles C4'-P-C4' energy: -130.291 flat angles P-C4'-P energy: -94.731 tors. eta vs tors. theta energy: -205.064 Dist. restrs. and SS energy: 1.760 (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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2076.803793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.803793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.853808 (E_RNA) where: Base-Base interactions energy: -1451.218 where: short stacking energy: -603.547 Base-Backbone interact. energy: -2.074 local terms energy: -626.562289 where: bonds (distance) C4'-P energy: -95.173 bonds (distance) P-C4' energy: -106.535 flat angles C4'-P-C4' energy: -134.486 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -198.364 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1920.060255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.060255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.444695 (E_RNA) where: Base-Base interactions energy: -1326.216 where: short stacking energy: -556.594 Base-Backbone interact. energy: 0.361 local terms energy: -596.589645 where: bonds (distance) C4'-P energy: -115.954 bonds (distance) P-C4' energy: -101.494 flat angles C4'-P-C4' energy: -124.558 flat angles P-C4'-P energy: -83.892 tors. eta vs tors. theta energy: -170.692 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1815.312549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.312549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.808420 (E_RNA) where: Base-Base interactions energy: -1256.699 where: short stacking energy: -516.796 Base-Backbone interact. energy: 1.599 local terms energy: -561.708431 where: bonds (distance) C4'-P energy: -103.152 bonds (distance) P-C4' energy: -88.909 flat angles C4'-P-C4' energy: -119.392 flat angles P-C4'-P energy: -98.008 tors. eta vs tors. theta energy: -152.246 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1705.260119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.260119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.707295 (E_RNA) where: Base-Base interactions energy: -1160.773 where: short stacking energy: -493.295 Base-Backbone interact. energy: -1.238 local terms energy: -546.697125 where: bonds (distance) C4'-P energy: -112.164 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -117.010 flat angles P-C4'-P energy: -87.694 tors. eta vs tors. theta energy: -141.444 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1659.868024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.868024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.297681 (E_RNA) where: Base-Base interactions energy: -1110.843 where: short stacking energy: -452.077 Base-Backbone interact. energy: -2.045 local terms energy: -550.409895 where: bonds (distance) C4'-P energy: -119.252 bonds (distance) P-C4' energy: -103.310 flat angles C4'-P-C4' energy: -108.103 flat angles P-C4'-P energy: -77.254 tors. eta vs tors. theta energy: -142.491 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1630.645262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.645262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.241954 (E_RNA) where: Base-Base interactions energy: -1116.847 where: short stacking energy: -460.454 Base-Backbone interact. energy: -1.433 local terms energy: -515.961949 where: bonds (distance) C4'-P energy: -91.083 bonds (distance) P-C4' energy: -110.835 flat angles C4'-P-C4' energy: -107.236 flat angles P-C4'-P energy: -68.212 tors. eta vs tors. theta energy: -138.595 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1441.061099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.061099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.670856 (E_RNA) where: Base-Base interactions energy: -991.819 where: short stacking energy: -377.701 Base-Backbone interact. energy: -0.034 local terms energy: -458.818415 where: bonds (distance) C4'-P energy: -92.371 bonds (distance) P-C4' energy: -95.687 flat angles C4'-P-C4' energy: -99.097 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -101.781 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2296.754606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.754606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.691219 (E_RNA) where: Base-Base interactions energy: -1593.558 where: short stacking energy: -669.238 Base-Backbone interact. energy: -1.049 local terms energy: -705.083237 where: bonds (distance) C4'-P energy: -128.540 bonds (distance) P-C4' energy: -127.018 flat angles C4'-P-C4' energy: -148.377 flat angles P-C4'-P energy: -88.939 tors. eta vs tors. theta energy: -212.210 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2206.010370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.010370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.546831 (E_RNA) where: Base-Base interactions energy: -1501.454 where: short stacking energy: -626.147 Base-Backbone interact. energy: -1.048 local terms energy: -706.044926 where: bonds (distance) C4'-P energy: -133.905 bonds (distance) P-C4' energy: -126.501 flat angles C4'-P-C4' energy: -141.039 flat angles P-C4'-P energy: -100.670 tors. eta vs tors. theta energy: -203.931 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2117.842052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.842052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.437369 (E_RNA) where: Base-Base interactions energy: -1475.904 where: short stacking energy: -613.033 Base-Backbone interact. energy: -1.030 local terms energy: -643.502872 where: bonds (distance) C4'-P energy: -114.762 bonds (distance) P-C4' energy: -109.572 flat angles C4'-P-C4' energy: -140.347 flat angles P-C4'-P energy: -88.290 tors. eta vs tors. theta energy: -190.532 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2073.222173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.222173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.129059 (E_RNA) where: Base-Base interactions energy: -1426.407 where: short stacking energy: -618.383 Base-Backbone interact. energy: 0.403 local terms energy: -649.125454 where: bonds (distance) C4'-P energy: -114.490 bonds (distance) P-C4' energy: -112.445 flat angles C4'-P-C4' energy: -133.403 flat angles P-C4'-P energy: -82.962 tors. eta vs tors. theta energy: -205.825 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1962.569946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.569946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.693496 (E_RNA) where: Base-Base interactions energy: -1356.907 where: short stacking energy: -573.224 Base-Backbone interact. energy: -1.700 local terms energy: -606.087127 where: bonds (distance) C4'-P energy: -101.133 bonds (distance) P-C4' energy: -105.138 flat angles C4'-P-C4' energy: -132.948 flat angles P-C4'-P energy: -81.358 tors. eta vs tors. theta energy: -185.510 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1842.390555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.390555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.720046 (E_RNA) where: Base-Base interactions energy: -1264.907 where: short stacking energy: -520.633 Base-Backbone interact. energy: -1.369 local terms energy: -578.443686 where: bonds (distance) C4'-P energy: -118.448 bonds (distance) P-C4' energy: -93.116 flat angles C4'-P-C4' energy: -122.603 flat angles P-C4'-P energy: -88.949 tors. eta vs tors. theta energy: -155.328 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1726.083990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.083990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.049039 (E_RNA) where: Base-Base interactions energy: -1165.469 where: short stacking energy: -515.851 Base-Backbone interact. energy: -2.157 local terms energy: -562.423086 where: bonds (distance) C4'-P energy: -100.396 bonds (distance) P-C4' energy: -115.036 flat angles C4'-P-C4' energy: -113.004 flat angles P-C4'-P energy: -83.880 tors. eta vs tors. theta energy: -150.108 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1661.499839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.499839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.263639 (E_RNA) where: Base-Base interactions energy: -1113.297 where: short stacking energy: -470.785 Base-Backbone interact. energy: -2.676 local terms energy: -549.290260 where: bonds (distance) C4'-P energy: -97.946 bonds (distance) P-C4' energy: -104.937 flat angles C4'-P-C4' energy: -129.884 flat angles P-C4'-P energy: -75.727 tors. eta vs tors. theta energy: -140.796 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1634.770722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.770722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.650661 (E_RNA) where: Base-Base interactions energy: -1126.574 where: short stacking energy: -440.678 Base-Backbone interact. energy: -2.685 local terms energy: -507.391702 where: bonds (distance) C4'-P energy: -110.393 bonds (distance) P-C4' energy: -83.427 flat angles C4'-P-C4' energy: -114.511 flat angles P-C4'-P energy: -77.128 tors. eta vs tors. theta energy: -121.932 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1427.258973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.258973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.295152 (E_RNA) where: Base-Base interactions energy: -971.497 where: short stacking energy: -394.806 Base-Backbone interact. energy: 0.105 local terms energy: -463.902643 where: bonds (distance) C4'-P energy: -93.648 bonds (distance) P-C4' energy: -93.893 flat angles C4'-P-C4' energy: -111.240 flat angles P-C4'-P energy: -67.696 tors. eta vs tors. theta energy: -97.427 Dist. restrs. and SS energy: 8.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2321.394801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.394801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.366881 (E_RNA) where: Base-Base interactions energy: -1606.381 where: short stacking energy: -639.858 Base-Backbone interact. energy: -3.096 local terms energy: -715.889461 where: bonds (distance) C4'-P energy: -124.950 bonds (distance) P-C4' energy: -133.026 flat angles C4'-P-C4' energy: -151.326 flat angles P-C4'-P energy: -103.985 tors. eta vs tors. theta energy: -202.602 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2179.064945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.064945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.553314 (E_RNA) where: Base-Base interactions energy: -1503.544 where: short stacking energy: -645.079 Base-Backbone interact. energy: -2.011 local terms energy: -678.997808 where: bonds (distance) C4'-P energy: -115.660 bonds (distance) P-C4' energy: -113.136 flat angles C4'-P-C4' energy: -148.566 flat angles P-C4'-P energy: -92.692 tors. eta vs tors. theta energy: -208.945 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2144.770444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.770444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.973319 (E_RNA) where: Base-Base interactions energy: -1472.693 where: short stacking energy: -625.668 Base-Backbone interact. energy: -2.638 local terms energy: -670.642528 where: bonds (distance) C4'-P energy: -124.206 bonds (distance) P-C4' energy: -119.680 flat angles C4'-P-C4' energy: -145.993 flat angles P-C4'-P energy: -87.487 tors. eta vs tors. theta energy: -193.276 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2064.776696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.776696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.701609 (E_RNA) where: Base-Base interactions energy: -1447.384 where: short stacking energy: -608.205 Base-Backbone interact. energy: -3.065 local terms energy: -616.252631 where: bonds (distance) C4'-P energy: -117.113 bonds (distance) P-C4' energy: -90.709 flat angles C4'-P-C4' energy: -123.620 flat angles P-C4'-P energy: -94.435 tors. eta vs tors. theta energy: -190.376 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1956.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.929859 (E_RNA) where: Base-Base interactions energy: -1335.573 where: short stacking energy: -563.878 Base-Backbone interact. energy: -1.722 local terms energy: -620.634881 where: bonds (distance) C4'-P energy: -103.141 bonds (distance) P-C4' energy: -114.652 flat angles C4'-P-C4' energy: -130.296 flat angles P-C4'-P energy: -90.804 tors. eta vs tors. theta energy: -181.742 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1837.876054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.876054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.682291 (E_RNA) where: Base-Base interactions energy: -1266.658 where: short stacking energy: -549.669 Base-Backbone interact. energy: -1.329 local terms energy: -573.695343 where: bonds (distance) C4'-P energy: -104.791 bonds (distance) P-C4' energy: -101.546 flat angles C4'-P-C4' energy: -128.896 flat angles P-C4'-P energy: -70.789 tors. eta vs tors. theta energy: -167.673 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1798.098258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.098258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.870564 (E_RNA) where: Base-Base interactions energy: -1243.839 where: short stacking energy: -529.863 Base-Backbone interact. energy: -2.535 local terms energy: -554.496371 where: bonds (distance) C4'-P energy: -94.394 bonds (distance) P-C4' energy: -101.563 flat angles C4'-P-C4' energy: -118.554 flat angles P-C4'-P energy: -78.901 tors. eta vs tors. theta energy: -161.084 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: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1680.690253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.690253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.658195 (E_RNA) where: Base-Base interactions energy: -1176.920 where: short stacking energy: -494.805 Base-Backbone interact. energy: -1.468 local terms energy: -504.270399 where: bonds (distance) C4'-P energy: -103.416 bonds (distance) P-C4' energy: -93.497 flat angles C4'-P-C4' energy: -114.190 flat angles P-C4'-P energy: -54.774 tors. eta vs tors. theta energy: -138.394 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1554.991586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.991586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.535959 (E_RNA) where: Base-Base interactions energy: -1062.245 where: short stacking energy: -453.036 Base-Backbone interact. energy: -2.400 local terms energy: -493.891171 where: bonds (distance) C4'-P energy: -104.495 bonds (distance) P-C4' energy: -84.590 flat angles C4'-P-C4' energy: -117.109 flat angles P-C4'-P energy: -61.137 tors. eta vs tors. theta energy: -126.558 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: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1471.069494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.069494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.368933 (E_RNA) where: Base-Base interactions energy: -1032.427 where: short stacking energy: -397.907 Base-Backbone interact. energy: 0.192 local terms energy: -447.134019 where: bonds (distance) C4'-P energy: -91.729 bonds (distance) P-C4' energy: -93.335 flat angles C4'-P-C4' energy: -96.969 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -108.059 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2308.016024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.016024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.705978 (E_RNA) where: Base-Base interactions energy: -1607.543 where: short stacking energy: -658.834 Base-Backbone interact. energy: -2.631 local terms energy: -699.531757 where: bonds (distance) C4'-P energy: -127.007 bonds (distance) P-C4' energy: -114.953 flat angles C4'-P-C4' energy: -150.341 flat angles P-C4'-P energy: -91.542 tors. eta vs tors. theta energy: -215.689 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2174.142474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.142474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.929450 (E_RNA) where: Base-Base interactions energy: -1504.735 where: short stacking energy: -630.148 Base-Backbone interact. energy: -3.434 local terms energy: -674.761095 where: bonds (distance) C4'-P energy: -113.480 bonds (distance) P-C4' energy: -119.669 flat angles C4'-P-C4' energy: -139.124 flat angles P-C4'-P energy: -95.704 tors. eta vs tors. theta energy: -206.785 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2103.976371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.976371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.516780 (E_RNA) where: Base-Base interactions energy: -1439.450 where: short stacking energy: -611.269 Base-Backbone interact. energy: -0.451 local terms energy: -666.616209 where: bonds (distance) C4'-P energy: -117.358 bonds (distance) P-C4' energy: -112.264 flat angles C4'-P-C4' energy: -139.415 flat angles P-C4'-P energy: -103.224 tors. eta vs tors. theta energy: -194.355 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2056.196123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.196123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.283443 (E_RNA) where: Base-Base interactions energy: -1421.169 where: short stacking energy: -602.937 Base-Backbone interact. energy: -0.848 local terms energy: -636.266107 where: bonds (distance) C4'-P energy: -107.474 bonds (distance) P-C4' energy: -118.191 flat angles C4'-P-C4' energy: -129.265 flat angles P-C4'-P energy: -91.047 tors. eta vs tors. theta energy: -190.290 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1947.105783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.105783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.218235 (E_RNA) where: Base-Base interactions energy: -1358.347 where: short stacking energy: -568.612 Base-Backbone interact. energy: 0.440 local terms energy: -592.311055 where: bonds (distance) C4'-P energy: -100.233 bonds (distance) P-C4' energy: -96.234 flat angles C4'-P-C4' energy: -129.311 flat angles P-C4'-P energy: -89.935 tors. eta vs tors. theta energy: -176.598 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1828.637051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.637051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.235579 (E_RNA) where: Base-Base interactions energy: -1256.653 where: short stacking energy: -532.808 Base-Backbone interact. energy: 3.408 local terms energy: -577.990176 where: bonds (distance) C4'-P energy: -100.898 bonds (distance) P-C4' energy: -109.810 flat angles C4'-P-C4' energy: -118.463 flat angles P-C4'-P energy: -74.615 tors. eta vs tors. theta energy: -174.204 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1765.966031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.966031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.257595 (E_RNA) where: Base-Base interactions energy: -1202.309 where: short stacking energy: -508.889 Base-Backbone interact. energy: -3.380 local terms energy: -566.568586 where: bonds (distance) C4'-P energy: -108.380 bonds (distance) P-C4' energy: -103.491 flat angles C4'-P-C4' energy: -115.903 flat angles P-C4'-P energy: -89.317 tors. eta vs tors. theta energy: -149.477 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1735.089970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.089970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.515992 (E_RNA) where: Base-Base interactions energy: -1201.521 where: short stacking energy: -491.280 Base-Backbone interact. energy: -1.308 local terms energy: -535.686394 where: bonds (distance) C4'-P energy: -93.503 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -107.546 flat angles P-C4'-P energy: -84.267 tors. eta vs tors. theta energy: -161.738 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: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1678.461562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.461562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.524682 (E_RNA) where: Base-Base interactions energy: -1152.186 where: short stacking energy: -476.797 Base-Backbone interact. energy: -0.997 local terms energy: -529.342456 where: bonds (distance) C4'-P energy: -86.363 bonds (distance) P-C4' energy: -102.075 flat angles C4'-P-C4' energy: -122.339 flat angles P-C4'-P energy: -70.691 tors. eta vs tors. theta energy: -147.874 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1532.661049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.661049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.975947 (E_RNA) where: Base-Base interactions energy: -1052.181 where: short stacking energy: -445.543 Base-Backbone interact. energy: 1.083 local terms energy: -491.877775 where: bonds (distance) C4'-P energy: -96.748 bonds (distance) P-C4' energy: -95.055 flat angles C4'-P-C4' energy: -111.156 flat angles P-C4'-P energy: -65.285 tors. eta vs tors. theta energy: -123.634 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2308.111330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.111330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.022802 (E_RNA) where: Base-Base interactions energy: -1604.671 where: short stacking energy: -667.167 Base-Backbone interact. energy: -1.145 local terms energy: -705.206824 where: bonds (distance) C4'-P energy: -117.281 bonds (distance) P-C4' energy: -131.206 flat angles C4'-P-C4' energy: -150.448 flat angles P-C4'-P energy: -93.739 tors. eta vs tors. theta energy: -212.533 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2228.868331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.868331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.419380 (E_RNA) where: Base-Base interactions energy: -1551.488 where: short stacking energy: -658.519 Base-Backbone interact. energy: -1.695 local terms energy: -684.236280 where: bonds (distance) C4'-P energy: -111.010 bonds (distance) P-C4' energy: -127.042 flat angles C4'-P-C4' energy: -156.701 flat angles P-C4'-P energy: -74.284 tors. eta vs tors. theta energy: -215.199 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2111.825076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.825076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.205170 (E_RNA) where: Base-Base interactions energy: -1447.013 where: short stacking energy: -601.466 Base-Backbone interact. energy: -1.528 local terms energy: -665.664385 where: bonds (distance) C4'-P energy: -108.185 bonds (distance) P-C4' energy: -118.675 flat angles C4'-P-C4' energy: -139.463 flat angles P-C4'-P energy: -100.314 tors. eta vs tors. theta energy: -199.028 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2063.520798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.520798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.043824 (E_RNA) where: Base-Base interactions energy: -1455.682 where: short stacking energy: -613.003 Base-Backbone interact. energy: -2.945 local terms energy: -611.416954 where: bonds (distance) C4'-P energy: -94.920 bonds (distance) P-C4' energy: -113.525 flat angles C4'-P-C4' energy: -133.200 flat angles P-C4'-P energy: -77.623 tors. eta vs tors. theta energy: -192.150 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1911.516283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.516283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.585563 (E_RNA) where: Base-Base interactions energy: -1314.272 where: short stacking energy: -547.038 Base-Backbone interact. energy: -3.514 local terms energy: -596.799558 where: bonds (distance) C4'-P energy: -104.553 bonds (distance) P-C4' energy: -133.825 flat angles C4'-P-C4' energy: -119.214 flat angles P-C4'-P energy: -74.726 tors. eta vs tors. theta energy: -164.481 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1790.531878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.531878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.237162 (E_RNA) where: Base-Base interactions energy: -1236.211 where: short stacking energy: -503.485 Base-Backbone interact. energy: -2.557 local terms energy: -553.469974 where: bonds (distance) C4'-P energy: -109.971 bonds (distance) P-C4' energy: -99.533 flat angles C4'-P-C4' energy: -115.739 flat angles P-C4'-P energy: -68.442 tors. eta vs tors. theta energy: -159.785 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1744.603824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.603824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.223303 (E_RNA) where: Base-Base interactions energy: -1198.570 where: short stacking energy: -508.518 Base-Backbone interact. energy: -0.583 local terms energy: -553.070321 where: bonds (distance) C4'-P energy: -105.399 bonds (distance) P-C4' energy: -112.897 flat angles C4'-P-C4' energy: -110.523 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -164.595 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: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1708.832203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.832203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.243511 (E_RNA) where: Base-Base interactions energy: -1190.766 where: short stacking energy: -487.951 Base-Backbone interact. energy: 7.428 local terms energy: -529.906287 where: bonds (distance) C4'-P energy: -93.650 bonds (distance) P-C4' energy: -107.059 flat angles C4'-P-C4' energy: -119.519 flat angles P-C4'-P energy: -73.456 tors. eta vs tors. theta energy: -136.221 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1635.582721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.582721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.695777 (E_RNA) where: Base-Base interactions energy: -1132.665 where: short stacking energy: -463.186 Base-Backbone interact. energy: -0.601 local terms energy: -509.430542 where: bonds (distance) C4'-P energy: -105.365 bonds (distance) P-C4' energy: -91.462 flat angles C4'-P-C4' energy: -106.064 flat angles P-C4'-P energy: -73.279 tors. eta vs tors. theta energy: -133.261 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1530.057407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.057407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.934239 (E_RNA) where: Base-Base interactions energy: -1051.665 where: short stacking energy: -454.709 Base-Backbone interact. energy: 3.666 local terms energy: -485.935631 where: bonds (distance) C4'-P energy: -89.516 bonds (distance) P-C4' energy: -98.446 flat angles C4'-P-C4' energy: -108.176 flat angles P-C4'-P energy: -67.619 tors. eta vs tors. theta energy: -122.179 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2295.815660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.815660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.172882 (E_RNA) where: Base-Base interactions energy: -1620.438 where: short stacking energy: -667.296 Base-Backbone interact. energy: -1.612 local terms energy: -677.123082 where: bonds (distance) C4'-P energy: -107.430 bonds (distance) P-C4' energy: -111.857 flat angles C4'-P-C4' energy: -138.983 flat angles P-C4'-P energy: -105.342 tors. eta vs tors. theta energy: -213.511 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2229.994856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.994856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.032593 (E_RNA) where: Base-Base interactions energy: -1523.635 where: short stacking energy: -664.292 Base-Backbone interact. energy: -3.078 local terms energy: -709.319559 where: bonds (distance) C4'-P energy: -121.602 bonds (distance) P-C4' energy: -125.409 flat angles C4'-P-C4' energy: -141.976 flat angles P-C4'-P energy: -103.390 tors. eta vs tors. theta energy: -216.943 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2099.073604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.073604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.960730 (E_RNA) where: Base-Base interactions energy: -1443.471 where: short stacking energy: -611.095 Base-Backbone interact. energy: -2.385 local terms energy: -656.104527 where: bonds (distance) C4'-P energy: -118.979 bonds (distance) P-C4' energy: -110.208 flat angles C4'-P-C4' energy: -138.320 flat angles P-C4'-P energy: -85.254 tors. eta vs tors. theta energy: -203.343 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2048.455426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.455426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.339123 (E_RNA) where: Base-Base interactions energy: -1425.015 where: short stacking energy: -593.323 Base-Backbone interact. energy: -2.640 local terms energy: -626.684361 where: bonds (distance) C4'-P energy: -111.421 bonds (distance) P-C4' energy: -115.910 flat angles C4'-P-C4' energy: -124.887 flat angles P-C4'-P energy: -81.461 tors. eta vs tors. theta energy: -193.006 Dist. restrs. and SS energy: 5.884 (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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1904.404776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.404776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.498505 (E_RNA) where: Base-Base interactions energy: -1308.490 where: short stacking energy: -549.375 Base-Backbone interact. energy: -2.704 local terms energy: -598.305195 where: bonds (distance) C4'-P energy: -101.268 bonds (distance) P-C4' energy: -108.362 flat angles C4'-P-C4' energy: -131.660 flat angles P-C4'-P energy: -80.739 tors. eta vs tors. theta energy: -176.276 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1839.881352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.881352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.525991 (E_RNA) where: Base-Base interactions energy: -1268.217 where: short stacking energy: -527.667 Base-Backbone interact. energy: -2.191 local terms energy: -572.118239 where: bonds (distance) C4'-P energy: -92.911 bonds (distance) P-C4' energy: -100.178 flat angles C4'-P-C4' energy: -125.614 flat angles P-C4'-P energy: -87.727 tors. eta vs tors. theta energy: -165.688 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1734.096375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.096375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.914587 (E_RNA) where: Base-Base interactions energy: -1222.328 where: short stacking energy: -514.321 Base-Backbone interact. energy: 1.052 local terms energy: -517.639090 where: bonds (distance) C4'-P energy: -101.176 bonds (distance) P-C4' energy: -75.916 flat angles C4'-P-C4' energy: -118.742 flat angles P-C4'-P energy: -78.022 tors. eta vs tors. theta energy: -143.784 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1662.800479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.800479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.105825 (E_RNA) where: Base-Base interactions energy: -1122.967 where: short stacking energy: -483.530 Base-Backbone interact. energy: -1.779 local terms energy: -543.360225 where: bonds (distance) C4'-P energy: -105.084 bonds (distance) P-C4' energy: -106.833 flat angles C4'-P-C4' energy: -104.885 flat angles P-C4'-P energy: -77.293 tors. eta vs tors. theta energy: -149.264 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1602.755233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.755233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.995020 (E_RNA) where: Base-Base interactions energy: -1104.995 where: short stacking energy: -470.820 Base-Backbone interact. energy: -1.794 local terms energy: -505.206345 where: bonds (distance) C4'-P energy: -96.402 bonds (distance) P-C4' energy: -109.654 flat angles C4'-P-C4' energy: -114.747 flat angles P-C4'-P energy: -48.502 tors. eta vs tors. theta energy: -135.902 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1563.173360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.173360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.652991 (E_RNA) where: Base-Base interactions energy: -1066.389 where: short stacking energy: -444.832 Base-Backbone interact. energy: 1.032 local terms energy: -501.296069 where: bonds (distance) C4'-P energy: -102.332 bonds (distance) P-C4' energy: -98.532 flat angles C4'-P-C4' energy: -107.806 flat angles P-C4'-P energy: -66.971 tors. eta vs tors. theta energy: -125.654 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2287.391696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.391696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.811871 (E_RNA) where: Base-Base interactions energy: -1582.511 where: short stacking energy: -655.751 Base-Backbone interact. energy: -1.955 local terms energy: -705.346006 where: bonds (distance) C4'-P energy: -116.325 bonds (distance) P-C4' energy: -130.345 flat angles C4'-P-C4' energy: -149.394 flat angles P-C4'-P energy: -93.669 tors. eta vs tors. theta energy: -215.614 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2195.764622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.764622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.691240 (E_RNA) where: Base-Base interactions energy: -1525.719 where: short stacking energy: -660.323 Base-Backbone interact. energy: -2.503 local terms energy: -676.468865 where: bonds (distance) C4'-P energy: -116.021 bonds (distance) P-C4' energy: -122.764 flat angles C4'-P-C4' energy: -129.436 flat angles P-C4'-P energy: -101.230 tors. eta vs tors. theta energy: -207.018 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2122.399424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.399424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.933794 (E_RNA) where: Base-Base interactions energy: -1478.259 where: short stacking energy: -627.853 Base-Backbone interact. energy: -1.715 local terms energy: -643.960177 where: bonds (distance) C4'-P energy: -107.334 bonds (distance) P-C4' energy: -108.044 flat angles C4'-P-C4' energy: -141.491 flat angles P-C4'-P energy: -85.032 tors. eta vs tors. theta energy: -202.059 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2105.735295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.735295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.462179 (E_RNA) where: Base-Base interactions energy: -1472.200 where: short stacking energy: -619.984 Base-Backbone interact. energy: -1.551 local terms energy: -634.710772 where: bonds (distance) C4'-P energy: -101.147 bonds (distance) P-C4' energy: -113.387 flat angles C4'-P-C4' energy: -141.760 flat angles P-C4'-P energy: -80.356 tors. eta vs tors. theta energy: -198.060 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1921.265497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.265497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.562410 (E_RNA) where: Base-Base interactions energy: -1312.138 where: short stacking energy: -555.128 Base-Backbone interact. energy: 0.029 local terms energy: -612.453058 where: bonds (distance) C4'-P energy: -96.610 bonds (distance) P-C4' energy: -105.208 flat angles C4'-P-C4' energy: -132.824 flat angles P-C4'-P energy: -94.567 tors. eta vs tors. theta energy: -183.244 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1827.756450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.756450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.114140 (E_RNA) where: Base-Base interactions energy: -1232.875 where: short stacking energy: -540.185 Base-Backbone interact. energy: 0.732 local terms energy: -599.971943 where: bonds (distance) C4'-P energy: -102.333 bonds (distance) P-C4' energy: -107.781 flat angles C4'-P-C4' energy: -135.998 flat angles P-C4'-P energy: -89.038 tors. eta vs tors. theta energy: -164.822 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1765.277825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.277825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.602443 (E_RNA) where: Base-Base interactions energy: -1191.817 where: short stacking energy: -491.549 Base-Backbone interact. energy: -1.516 local terms energy: -574.270346 where: bonds (distance) C4'-P energy: -107.185 bonds (distance) P-C4' energy: -104.049 flat angles C4'-P-C4' energy: -124.080 flat angles P-C4'-P energy: -81.568 tors. eta vs tors. theta energy: -157.388 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1679.516789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.516789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.378647 (E_RNA) where: Base-Base interactions energy: -1155.207 where: short stacking energy: -482.292 Base-Backbone interact. energy: -0.411 local terms energy: -530.760514 where: bonds (distance) C4'-P energy: -96.277 bonds (distance) P-C4' energy: -108.740 flat angles C4'-P-C4' energy: -103.702 flat angles P-C4'-P energy: -75.340 tors. eta vs tors. theta energy: -146.702 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1602.144073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.144073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.324090 (E_RNA) where: Base-Base interactions energy: -1094.220 where: short stacking energy: -456.610 Base-Backbone interact. energy: -4.988 local terms energy: -508.115962 where: bonds (distance) C4'-P energy: -103.208 bonds (distance) P-C4' energy: -102.069 flat angles C4'-P-C4' energy: -107.930 flat angles P-C4'-P energy: -63.335 tors. eta vs tors. theta energy: -131.573 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1536.898996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.100789 (E_RNA) where: Base-Base interactions energy: -1066.323 where: short stacking energy: -433.665 Base-Backbone interact. energy: -2.739 local terms energy: -472.039227 where: bonds (distance) C4'-P energy: -90.191 bonds (distance) P-C4' energy: -91.004 flat angles C4'-P-C4' energy: -105.441 flat angles P-C4'-P energy: -66.300 tors. eta vs tors. theta energy: -119.103 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2308.813144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.813144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.303904 (E_RNA) where: Base-Base interactions energy: -1613.861 where: short stacking energy: -664.875 Base-Backbone interact. energy: -2.472 local terms energy: -695.971169 where: bonds (distance) C4'-P energy: -104.967 bonds (distance) P-C4' energy: -125.614 flat angles C4'-P-C4' energy: -148.242 flat angles P-C4'-P energy: -106.060 tors. eta vs tors. theta energy: -211.089 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2207.185914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.185914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.974805 (E_RNA) where: Base-Base interactions energy: -1515.634 where: short stacking energy: -659.944 Base-Backbone interact. energy: -2.896 local terms energy: -696.444572 where: bonds (distance) C4'-P energy: -126.526 bonds (distance) P-C4' energy: -110.729 flat angles C4'-P-C4' energy: -147.137 flat angles P-C4'-P energy: -99.668 tors. eta vs tors. theta energy: -212.386 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2110.734866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.734866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.751412 (E_RNA) where: Base-Base interactions energy: -1429.528 where: short stacking energy: -584.325 Base-Backbone interact. energy: 0.947 local terms energy: -686.169633 where: bonds (distance) C4'-P energy: -131.086 bonds (distance) P-C4' energy: -111.037 flat angles C4'-P-C4' energy: -145.963 flat angles P-C4'-P energy: -101.907 tors. eta vs tors. theta energy: -196.176 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2126.537824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.537824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.276642 (E_RNA) where: Base-Base interactions energy: -1480.932 where: short stacking energy: -615.690 Base-Backbone interact. energy: -1.699 local terms energy: -646.645725 where: bonds (distance) C4'-P energy: -108.277 bonds (distance) P-C4' energy: -117.782 flat angles C4'-P-C4' energy: -129.163 flat angles P-C4'-P energy: -90.129 tors. eta vs tors. theta energy: -201.295 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1943.859659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.859659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.688204 (E_RNA) where: Base-Base interactions energy: -1358.236 where: short stacking energy: -568.498 Base-Backbone interact. energy: -2.541 local terms energy: -585.911381 where: bonds (distance) C4'-P energy: -101.269 bonds (distance) P-C4' energy: -108.751 flat angles C4'-P-C4' energy: -128.751 flat angles P-C4'-P energy: -77.437 tors. eta vs tors. theta energy: -169.703 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1852.975524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.975524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.455728 (E_RNA) where: Base-Base interactions energy: -1250.567 where: short stacking energy: -517.039 Base-Backbone interact. energy: -1.963 local terms energy: -603.925903 where: bonds (distance) C4'-P energy: -113.880 bonds (distance) P-C4' energy: -117.854 flat angles C4'-P-C4' energy: -127.577 flat angles P-C4'-P energy: -67.790 tors. eta vs tors. theta energy: -176.825 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1730.567809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.567809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.245508 (E_RNA) where: Base-Base interactions energy: -1180.164 where: short stacking energy: -489.783 Base-Backbone interact. energy: -2.663 local terms energy: -552.418709 where: bonds (distance) C4'-P energy: -88.866 bonds (distance) P-C4' energy: -132.136 flat angles C4'-P-C4' energy: -119.262 flat angles P-C4'-P energy: -71.632 tors. eta vs tors. theta energy: -140.523 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1623.706461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.706461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.909846 (E_RNA) where: Base-Base interactions energy: -1120.943 where: short stacking energy: -462.629 Base-Backbone interact. energy: -1.328 local terms energy: -508.638609 where: bonds (distance) C4'-P energy: -80.374 bonds (distance) P-C4' energy: -102.442 flat angles C4'-P-C4' energy: -120.690 flat angles P-C4'-P energy: -72.682 tors. eta vs tors. theta energy: -132.450 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1568.899525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.899525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.547094 (E_RNA) where: Base-Base interactions energy: -1070.750 where: short stacking energy: -434.852 Base-Backbone interact. energy: -1.415 local terms energy: -507.381910 where: bonds (distance) C4'-P energy: -82.646 bonds (distance) P-C4' energy: -102.863 flat angles C4'-P-C4' energy: -112.570 flat angles P-C4'-P energy: -80.832 tors. eta vs tors. theta energy: -128.471 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1416.931639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.931639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.080612 (E_RNA) where: Base-Base interactions energy: -947.502 where: short stacking energy: -388.180 Base-Backbone interact. energy: -1.528 local terms energy: -476.050336 where: bonds (distance) C4'-P energy: -95.313 bonds (distance) P-C4' energy: -95.961 flat angles C4'-P-C4' energy: -106.879 flat angles P-C4'-P energy: -73.119 tors. eta vs tors. theta energy: -104.779 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2292.639108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.639108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.947740 (E_RNA) where: Base-Base interactions energy: -1596.078 where: short stacking energy: -669.536 Base-Backbone interact. energy: 0.510 local terms energy: -699.379663 where: bonds (distance) C4'-P energy: -102.310 bonds (distance) P-C4' energy: -130.741 flat angles C4'-P-C4' energy: -149.915 flat angles P-C4'-P energy: -102.176 tors. eta vs tors. theta energy: -214.237 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2220.721780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.721780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.394212 (E_RNA) where: Base-Base interactions energy: -1541.818 where: short stacking energy: -653.867 Base-Backbone interact. energy: -0.658 local terms energy: -685.918254 where: bonds (distance) C4'-P energy: -114.570 bonds (distance) P-C4' energy: -124.749 flat angles C4'-P-C4' energy: -136.344 flat angles P-C4'-P energy: -93.776 tors. eta vs tors. theta energy: -216.479 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2131.831342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.831342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.032523 (E_RNA) where: Base-Base interactions energy: -1461.584 where: short stacking energy: -605.549 Base-Backbone interact. energy: -1.997 local terms energy: -670.451865 where: bonds (distance) C4'-P energy: -121.474 bonds (distance) P-C4' energy: -120.952 flat angles C4'-P-C4' energy: -134.645 flat angles P-C4'-P energy: -87.029 tors. eta vs tors. theta energy: -206.352 Dist. restrs. and SS energy: 2.201 (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: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2122.092315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.092315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.121011 (E_RNA) where: Base-Base interactions energy: -1493.163 where: short stacking energy: -624.037 Base-Backbone interact. energy: -1.027 local terms energy: -629.930808 where: bonds (distance) C4'-P energy: -92.235 bonds (distance) P-C4' energy: -111.009 flat angles C4'-P-C4' energy: -139.222 flat angles P-C4'-P energy: -97.656 tors. eta vs tors. theta energy: -189.809 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1932.033840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.033840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.164216 (E_RNA) where: Base-Base interactions energy: -1333.872 where: short stacking energy: -577.335 Base-Backbone interact. energy: 1.757 local terms energy: -602.048567 where: bonds (distance) C4'-P energy: -102.459 bonds (distance) P-C4' energy: -104.590 flat angles C4'-P-C4' energy: -136.424 flat angles P-C4'-P energy: -74.536 tors. eta vs tors. theta energy: -184.039 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1789.043942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.043942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.903944 (E_RNA) where: Base-Base interactions energy: -1209.174 where: short stacking energy: -523.823 Base-Backbone interact. energy: -2.718 local terms energy: -582.012439 where: bonds (distance) C4'-P energy: -116.467 bonds (distance) P-C4' energy: -100.896 flat angles C4'-P-C4' energy: -124.703 flat angles P-C4'-P energy: -84.341 tors. eta vs tors. theta energy: -155.606 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1766.133105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.133105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.106363 (E_RNA) where: Base-Base interactions energy: -1204.087 where: short stacking energy: -493.698 Base-Backbone interact. energy: -2.341 local terms energy: -562.678578 where: bonds (distance) C4'-P energy: -102.916 bonds (distance) P-C4' energy: -108.510 flat angles C4'-P-C4' energy: -118.741 flat angles P-C4'-P energy: -77.865 tors. eta vs tors. theta energy: -154.646 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1636.432088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.432088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.238694 (E_RNA) where: Base-Base interactions energy: -1083.506 where: short stacking energy: -454.416 Base-Backbone interact. energy: -1.052 local terms energy: -558.681015 where: bonds (distance) C4'-P energy: -99.806 bonds (distance) P-C4' energy: -122.858 flat angles C4'-P-C4' energy: -113.416 flat angles P-C4'-P energy: -91.832 tors. eta vs tors. theta energy: -130.769 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1609.247759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.247759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.339818 (E_RNA) where: Base-Base interactions energy: -1100.315 where: short stacking energy: -465.130 Base-Backbone interact. energy: -0.232 local terms energy: -511.792831 where: bonds (distance) C4'-P energy: -108.333 bonds (distance) P-C4' energy: -98.692 flat angles C4'-P-C4' energy: -109.306 flat angles P-C4'-P energy: -54.017 tors. eta vs tors. theta energy: -141.445 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1486.476994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.476994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.700951 (E_RNA) where: Base-Base interactions energy: -998.494 where: short stacking energy: -388.883 Base-Backbone interact. energy: -1.578 local terms energy: -493.629514 where: bonds (distance) C4'-P energy: -101.581 bonds (distance) P-C4' energy: -86.237 flat angles C4'-P-C4' energy: -129.020 flat angles P-C4'-P energy: -69.894 tors. eta vs tors. theta energy: -106.898 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2292.962785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.962785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.142101 (E_RNA) where: Base-Base interactions energy: -1579.006 where: short stacking energy: -653.088 Base-Backbone interact. energy: -2.446 local terms energy: -712.690035 where: bonds (distance) C4'-P energy: -120.824 bonds (distance) P-C4' energy: -129.555 flat angles C4'-P-C4' energy: -145.375 flat angles P-C4'-P energy: -104.829 tors. eta vs tors. theta energy: -212.108 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2214.688256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.688256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.413124 (E_RNA) where: Base-Base interactions energy: -1502.371 where: short stacking energy: -635.714 Base-Backbone interact. energy: -3.958 local terms energy: -715.084286 where: bonds (distance) C4'-P energy: -125.600 bonds (distance) P-C4' energy: -136.404 flat angles C4'-P-C4' energy: -138.196 flat angles P-C4'-P energy: -102.106 tors. eta vs tors. theta energy: -212.778 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2133.959842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.959842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.359888 (E_RNA) where: Base-Base interactions energy: -1471.974 where: short stacking energy: -635.750 Base-Backbone interact. energy: -2.118 local terms energy: -662.267547 where: bonds (distance) C4'-P energy: -133.003 bonds (distance) P-C4' energy: -112.858 flat angles C4'-P-C4' energy: -130.025 flat angles P-C4'-P energy: -94.133 tors. eta vs tors. theta energy: -192.249 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2113.200058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.200058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.605078 (E_RNA) where: Base-Base interactions energy: -1478.817 where: short stacking energy: -610.499 Base-Backbone interact. energy: -0.690 local terms energy: -638.097733 where: bonds (distance) C4'-P energy: -103.327 bonds (distance) P-C4' energy: -113.676 flat angles C4'-P-C4' energy: -138.405 flat angles P-C4'-P energy: -84.561 tors. eta vs tors. theta energy: -198.128 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1899.022212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.022212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.575830 (E_RNA) where: Base-Base interactions energy: -1294.394 where: short stacking energy: -548.013 Base-Backbone interact. energy: -2.021 local terms energy: -605.160810 where: bonds (distance) C4'-P energy: -114.215 bonds (distance) P-C4' energy: -110.695 flat angles C4'-P-C4' energy: -128.625 flat angles P-C4'-P energy: -81.534 tors. eta vs tors. theta energy: -170.093 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1853.050834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.050834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.923956 (E_RNA) where: Base-Base interactions energy: -1274.001 where: short stacking energy: -543.205 Base-Backbone interact. energy: 3.439 local terms energy: -585.362134 where: bonds (distance) C4'-P energy: -108.363 bonds (distance) P-C4' energy: -98.618 flat angles C4'-P-C4' energy: -126.670 flat angles P-C4'-P energy: -84.196 tors. eta vs tors. theta energy: -167.515 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1779.303479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.303479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.554416 (E_RNA) where: Base-Base interactions energy: -1217.978 where: short stacking energy: -498.565 Base-Backbone interact. energy: -0.630 local terms energy: -563.947125 where: bonds (distance) C4'-P energy: -98.430 bonds (distance) P-C4' energy: -111.335 flat angles C4'-P-C4' energy: -124.306 flat angles P-C4'-P energy: -81.947 tors. eta vs tors. theta energy: -147.930 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1750.564159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.564159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.682185 (E_RNA) where: Base-Base interactions energy: -1215.170 where: short stacking energy: -509.787 Base-Backbone interact. energy: 4.515 local terms energy: -545.027208 where: bonds (distance) C4'-P energy: -88.099 bonds (distance) P-C4' energy: -105.771 flat angles C4'-P-C4' energy: -118.039 flat angles P-C4'-P energy: -71.069 tors. eta vs tors. theta energy: -162.050 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1625.082531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.082531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.046180 (E_RNA) where: Base-Base interactions energy: -1124.729 where: short stacking energy: -454.730 Base-Backbone interact. energy: 0.149 local terms energy: -509.465607 where: bonds (distance) C4'-P energy: -96.089 bonds (distance) P-C4' energy: -111.348 flat angles C4'-P-C4' energy: -89.713 flat angles P-C4'-P energy: -66.907 tors. eta vs tors. theta energy: -145.408 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1454.807553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.807553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.104036 (E_RNA) where: Base-Base interactions energy: -994.375 where: short stacking energy: -399.825 Base-Backbone interact. energy: 2.082 local terms energy: -471.811492 where: bonds (distance) C4'-P energy: -90.186 bonds (distance) P-C4' energy: -97.242 flat angles C4'-P-C4' energy: -103.585 flat angles P-C4'-P energy: -67.357 tors. eta vs tors. theta energy: -113.442 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2287.643825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.643825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.271221 (E_RNA) where: Base-Base interactions energy: -1579.011 where: short stacking energy: -657.509 Base-Backbone interact. energy: 0.598 local terms energy: -710.857698 where: bonds (distance) C4'-P energy: -134.832 bonds (distance) P-C4' energy: -127.824 flat angles C4'-P-C4' energy: -147.032 flat angles P-C4'-P energy: -86.824 tors. eta vs tors. theta energy: -214.345 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2193.414855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.414855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.305544 (E_RNA) where: Base-Base interactions energy: -1505.975 where: short stacking energy: -634.326 Base-Backbone interact. energy: 0.409 local terms energy: -696.739979 where: bonds (distance) C4'-P energy: -115.331 bonds (distance) P-C4' energy: -112.557 flat angles C4'-P-C4' energy: -149.299 flat angles P-C4'-P energy: -112.045 tors. eta vs tors. theta energy: -207.508 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2121.596952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.596952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.091301 (E_RNA) where: Base-Base interactions energy: -1446.985 where: short stacking energy: -618.155 Base-Backbone interact. energy: -0.955 local terms energy: -677.150699 where: bonds (distance) C4'-P energy: -116.782 bonds (distance) P-C4' energy: -116.778 flat angles C4'-P-C4' energy: -139.421 flat angles P-C4'-P energy: -101.325 tors. eta vs tors. theta energy: -202.845 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2073.905980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.905980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.683657 (E_RNA) where: Base-Base interactions energy: -1454.161 where: short stacking energy: -605.326 Base-Backbone interact. energy: -3.021 local terms energy: -619.501146 where: bonds (distance) C4'-P energy: -98.666 bonds (distance) P-C4' energy: -109.798 flat angles C4'-P-C4' energy: -124.112 flat angles P-C4'-P energy: -90.432 tors. eta vs tors. theta energy: -196.494 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1881.229113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.229113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.732366 (E_RNA) where: Base-Base interactions energy: -1300.180 where: short stacking energy: -542.496 Base-Backbone interact. energy: -1.800 local terms energy: -582.752647 where: bonds (distance) C4'-P energy: -119.946 bonds (distance) P-C4' energy: -96.322 flat angles C4'-P-C4' energy: -121.617 flat angles P-C4'-P energy: -78.277 tors. eta vs tors. theta energy: -166.591 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1831.595348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.595348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.439721 (E_RNA) where: Base-Base interactions energy: -1248.341 where: short stacking energy: -526.215 Base-Backbone interact. energy: -1.005 local terms energy: -584.093629 where: bonds (distance) C4'-P energy: -106.487 bonds (distance) P-C4' energy: -113.818 flat angles C4'-P-C4' energy: -135.085 flat angles P-C4'-P energy: -70.535 tors. eta vs tors. theta energy: -158.169 Dist. restrs. and SS energy: 1.844 (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: 488 Temperature: 1.200000 Total energy: -1755.598112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.598112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.503131 (E_RNA) where: Base-Base interactions energy: -1192.026 where: short stacking energy: -494.641 Base-Backbone interact. energy: -5.140 local terms energy: -562.337532 where: bonds (distance) C4'-P energy: -95.588 bonds (distance) P-C4' energy: -103.855 flat angles C4'-P-C4' energy: -118.635 flat angles P-C4'-P energy: -84.136 tors. eta vs tors. theta energy: -160.123 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1751.881772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.881772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.321938 (E_RNA) where: Base-Base interactions energy: -1224.563 where: short stacking energy: -513.995 Base-Backbone interact. energy: -1.561 local terms energy: -533.197973 where: bonds (distance) C4'-P energy: -96.620 bonds (distance) P-C4' energy: -97.759 flat angles C4'-P-C4' energy: -117.049 flat angles P-C4'-P energy: -66.655 tors. eta vs tors. theta energy: -155.115 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1545.962401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.962401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.854877 (E_RNA) where: Base-Base interactions energy: -1067.829 where: short stacking energy: -430.533 Base-Backbone interact. energy: -2.106 local terms energy: -485.919774 where: bonds (distance) C4'-P energy: -98.818 bonds (distance) P-C4' energy: -89.888 flat angles C4'-P-C4' energy: -100.051 flat angles P-C4'-P energy: -75.773 tors. eta vs tors. theta energy: -121.389 Dist. restrs. and SS energy: 9.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1547.309675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.309675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.831300 (E_RNA) where: Base-Base interactions energy: -1076.960 where: short stacking energy: -433.862 Base-Backbone interact. energy: 2.060 local terms energy: -475.932108 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -84.694 flat angles C4'-P-C4' energy: -117.859 flat angles P-C4'-P energy: -63.874 tors. eta vs tors. theta energy: -126.870 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2288.406920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.406920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.648786 (E_RNA) where: Base-Base interactions energy: -1584.678 where: short stacking energy: -649.387 Base-Backbone interact. energy: 2.247 local terms energy: -708.218297 where: bonds (distance) C4'-P energy: -129.620 bonds (distance) P-C4' energy: -128.255 flat angles C4'-P-C4' energy: -143.755 flat angles P-C4'-P energy: -100.635 tors. eta vs tors. theta energy: -205.953 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2207.930746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.930746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.991753 (E_RNA) where: Base-Base interactions energy: -1527.933 where: short stacking energy: -625.597 Base-Backbone interact. energy: -1.766 local terms energy: -684.292526 where: bonds (distance) C4'-P energy: -128.633 bonds (distance) P-C4' energy: -126.034 flat angles C4'-P-C4' energy: -139.858 flat angles P-C4'-P energy: -93.154 tors. eta vs tors. theta energy: -196.613 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2133.390215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.390215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.827254 (E_RNA) where: Base-Base interactions energy: -1464.466 where: short stacking energy: -624.009 Base-Backbone interact. energy: -2.433 local terms energy: -668.927924 where: bonds (distance) C4'-P energy: -124.216 bonds (distance) P-C4' energy: -112.730 flat angles C4'-P-C4' energy: -137.400 flat angles P-C4'-P energy: -85.935 tors. eta vs tors. theta energy: -208.647 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2088.084519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.084519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.272910 (E_RNA) where: Base-Base interactions energy: -1420.609 where: short stacking energy: -581.226 Base-Backbone interact. energy: -3.623 local terms energy: -666.041065 where: bonds (distance) C4'-P energy: -123.182 bonds (distance) P-C4' energy: -115.090 flat angles C4'-P-C4' energy: -132.173 flat angles P-C4'-P energy: -89.726 tors. eta vs tors. theta energy: -205.870 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1874.586833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.586833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.378006 (E_RNA) where: Base-Base interactions energy: -1308.358 where: short stacking energy: -545.152 Base-Backbone interact. energy: 6.895 local terms energy: -576.914676 where: bonds (distance) C4'-P energy: -120.547 bonds (distance) P-C4' energy: -106.600 flat angles C4'-P-C4' energy: -111.614 flat angles P-C4'-P energy: -72.150 tors. eta vs tors. theta energy: -166.003 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1845.518318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.518318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.991841 (E_RNA) where: Base-Base interactions energy: -1266.388 where: short stacking energy: -554.621 Base-Backbone interact. energy: 4.618 local terms energy: -586.222130 where: bonds (distance) C4'-P energy: -111.903 bonds (distance) P-C4' energy: -102.331 flat angles C4'-P-C4' energy: -123.852 flat angles P-C4'-P energy: -87.298 tors. eta vs tors. theta energy: -160.838 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: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1747.742817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.579920 (E_RNA) where: Base-Base interactions energy: -1208.894 where: short stacking energy: -503.105 Base-Backbone interact. energy: 4.353 local terms energy: -547.038959 where: bonds (distance) C4'-P energy: -86.843 bonds (distance) P-C4' energy: -105.303 flat angles C4'-P-C4' energy: -115.048 flat angles P-C4'-P energy: -87.243 tors. eta vs tors. theta energy: -152.602 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1718.487426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.487426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.739651 (E_RNA) where: Base-Base interactions energy: -1188.961 where: short stacking energy: -505.460 Base-Backbone interact. energy: 1.726 local terms energy: -536.504372 where: bonds (distance) C4'-P energy: -99.564 bonds (distance) P-C4' energy: -92.011 flat angles C4'-P-C4' energy: -117.891 flat angles P-C4'-P energy: -80.422 tors. eta vs tors. theta energy: -146.616 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1530.261023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.261023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.939405 (E_RNA) where: Base-Base interactions energy: -1033.212 where: short stacking energy: -417.423 Base-Backbone interact. energy: -0.962 local terms energy: -501.765981 where: bonds (distance) C4'-P energy: -104.687 bonds (distance) P-C4' energy: -89.850 flat angles C4'-P-C4' energy: -114.363 flat angles P-C4'-P energy: -74.150 tors. eta vs tors. theta energy: -118.716 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1450.309723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.309723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.373618 (E_RNA) where: Base-Base interactions energy: -979.688 where: short stacking energy: -391.434 Base-Backbone interact. energy: -0.098 local terms energy: -479.587311 where: bonds (distance) C4'-P energy: -93.208 bonds (distance) P-C4' energy: -105.687 flat angles C4'-P-C4' energy: -87.262 flat angles P-C4'-P energy: -75.427 tors. eta vs tors. theta energy: -118.004 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2276.962495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.962495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.979061 (E_RNA) where: Base-Base interactions energy: -1575.538 where: short stacking energy: -633.165 Base-Backbone interact. energy: -1.064 local terms energy: -703.377281 where: bonds (distance) C4'-P energy: -132.915 bonds (distance) P-C4' energy: -101.897 flat angles C4'-P-C4' energy: -149.593 flat angles P-C4'-P energy: -105.274 tors. eta vs tors. theta energy: -213.698 Dist. restrs. and SS energy: 3.017 (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: 490 Temperature: 0.950000 Total energy: -2205.688826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.688826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.951610 (E_RNA) where: Base-Base interactions energy: -1513.075 where: short stacking energy: -633.571 Base-Backbone interact. energy: -3.771 local terms energy: -696.106213 where: bonds (distance) C4'-P energy: -133.721 bonds (distance) P-C4' energy: -126.849 flat angles C4'-P-C4' energy: -145.742 flat angles P-C4'-P energy: -92.316 tors. eta vs tors. theta energy: -197.478 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2117.238196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.238196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.273063 (E_RNA) where: Base-Base interactions energy: -1458.973 where: short stacking energy: -618.776 Base-Backbone interact. energy: 5.004 local terms energy: -666.303784 where: bonds (distance) C4'-P energy: -121.054 bonds (distance) P-C4' energy: -121.831 flat angles C4'-P-C4' energy: -138.692 flat angles P-C4'-P energy: -81.569 tors. eta vs tors. theta energy: -203.158 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2121.585166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.585166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.183823 (E_RNA) where: Base-Base interactions energy: -1478.171 where: short stacking energy: -604.904 Base-Backbone interact. energy: -0.842 local terms energy: -647.170341 where: bonds (distance) C4'-P energy: -106.954 bonds (distance) P-C4' energy: -117.262 flat angles C4'-P-C4' energy: -140.311 flat angles P-C4'-P energy: -82.298 tors. eta vs tors. theta energy: -200.346 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1944.588514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.588514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.292306 (E_RNA) where: Base-Base interactions energy: -1333.983 where: short stacking energy: -561.525 Base-Backbone interact. energy: 1.749 local terms energy: -615.058134 where: bonds (distance) C4'-P energy: -107.479 bonds (distance) P-C4' energy: -109.853 flat angles C4'-P-C4' energy: -133.804 flat angles P-C4'-P energy: -93.425 tors. eta vs tors. theta energy: -170.496 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1828.970100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.970100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.156493 (E_RNA) where: Base-Base interactions energy: -1254.355 where: short stacking energy: -509.530 Base-Backbone interact. energy: -1.397 local terms energy: -575.404278 where: bonds (distance) C4'-P energy: -120.742 bonds (distance) P-C4' energy: -95.819 flat angles C4'-P-C4' energy: -123.556 flat angles P-C4'-P energy: -76.621 tors. eta vs tors. theta energy: -158.666 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1784.103776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.103776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.467031 (E_RNA) where: Base-Base interactions energy: -1235.148 where: short stacking energy: -486.555 Base-Backbone interact. energy: -3.730 local terms energy: -548.588580 where: bonds (distance) C4'-P energy: -91.993 bonds (distance) P-C4' energy: -99.091 flat angles C4'-P-C4' energy: -115.852 flat angles P-C4'-P energy: -79.572 tors. eta vs tors. theta energy: -162.079 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1748.734824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.734824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.871956 (E_RNA) where: Base-Base interactions energy: -1164.819 where: short stacking energy: -495.254 Base-Backbone interact. energy: -3.106 local terms energy: -583.947353 where: bonds (distance) C4'-P energy: -103.548 bonds (distance) P-C4' energy: -107.590 flat angles C4'-P-C4' energy: -123.830 flat angles P-C4'-P energy: -89.942 tors. eta vs tors. theta energy: -159.037 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1520.487911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.487911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.294060 (E_RNA) where: Base-Base interactions energy: -1038.405 where: short stacking energy: -417.257 Base-Backbone interact. energy: -5.131 local terms energy: -481.758159 where: bonds (distance) C4'-P energy: -96.452 bonds (distance) P-C4' energy: -93.098 flat angles C4'-P-C4' energy: -113.863 flat angles P-C4'-P energy: -67.790 tors. eta vs tors. theta energy: -110.556 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1504.141122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.141122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.359167 (E_RNA) where: Base-Base interactions energy: -1032.119 where: short stacking energy: -434.588 Base-Backbone interact. energy: 2.631 local terms energy: -480.870630 where: bonds (distance) C4'-P energy: -85.916 bonds (distance) P-C4' energy: -91.427 flat angles C4'-P-C4' energy: -116.155 flat angles P-C4'-P energy: -72.596 tors. eta vs tors. theta energy: -114.777 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2284.413551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.413551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.882593 (E_RNA) where: Base-Base interactions energy: -1587.094 where: short stacking energy: -642.811 Base-Backbone interact. energy: -1.980 local terms energy: -696.808714 where: bonds (distance) C4'-P energy: -136.767 bonds (distance) P-C4' energy: -124.111 flat angles C4'-P-C4' energy: -139.611 flat angles P-C4'-P energy: -90.803 tors. eta vs tors. theta energy: -205.517 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2186.639456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.639456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.025031 (E_RNA) where: Base-Base interactions energy: -1497.130 where: short stacking energy: -666.351 Base-Backbone interact. energy: -0.463 local terms energy: -696.432905 where: bonds (distance) C4'-P energy: -114.377 bonds (distance) P-C4' energy: -122.505 flat angles C4'-P-C4' energy: -138.383 flat angles P-C4'-P energy: -104.761 tors. eta vs tors. theta energy: -216.406 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2110.448124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.448124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.532713 (E_RNA) where: Base-Base interactions energy: -1449.007 where: short stacking energy: -597.658 Base-Backbone interact. energy: -1.014 local terms energy: -662.511897 where: bonds (distance) C4'-P energy: -107.181 bonds (distance) P-C4' energy: -129.233 flat angles C4'-P-C4' energy: -133.496 flat angles P-C4'-P energy: -96.821 tors. eta vs tors. theta energy: -195.781 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2116.499841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.499841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.913114 (E_RNA) where: Base-Base interactions energy: -1450.359 where: short stacking energy: -623.599 Base-Backbone interact. energy: -1.495 local terms energy: -669.059484 where: bonds (distance) C4'-P energy: -111.863 bonds (distance) P-C4' energy: -123.077 flat angles C4'-P-C4' energy: -140.983 flat angles P-C4'-P energy: -87.586 tors. eta vs tors. theta energy: -205.550 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1918.439446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.439446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.610850 (E_RNA) where: Base-Base interactions energy: -1307.458 where: short stacking energy: -542.336 Base-Backbone interact. energy: 0.190 local terms energy: -613.342085 where: bonds (distance) C4'-P energy: -125.454 bonds (distance) P-C4' energy: -115.594 flat angles C4'-P-C4' energy: -125.619 flat angles P-C4'-P energy: -80.099 tors. eta vs tors. theta energy: -166.577 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1826.448965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.448965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.536074 (E_RNA) where: Base-Base interactions energy: -1265.165 where: short stacking energy: -504.251 Base-Backbone interact. energy: 0.771 local terms energy: -567.141621 where: bonds (distance) C4'-P energy: -110.773 bonds (distance) P-C4' energy: -92.957 flat angles C4'-P-C4' energy: -116.064 flat angles P-C4'-P energy: -80.391 tors. eta vs tors. theta energy: -166.957 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1777.671726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.671726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.517834 (E_RNA) where: Base-Base interactions energy: -1204.176 where: short stacking energy: -524.338 Base-Backbone interact. energy: -1.992 local terms energy: -575.350545 where: bonds (distance) C4'-P energy: -97.147 bonds (distance) P-C4' energy: -107.954 flat angles C4'-P-C4' energy: -133.714 flat angles P-C4'-P energy: -73.573 tors. eta vs tors. theta energy: -162.962 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1730.710176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.710176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.516258 (E_RNA) where: Base-Base interactions energy: -1166.863 where: short stacking energy: -471.223 Base-Backbone interact. energy: 0.548 local terms energy: -568.201235 where: bonds (distance) C4'-P energy: -105.849 bonds (distance) P-C4' energy: -109.731 flat angles C4'-P-C4' energy: -128.951 flat angles P-C4'-P energy: -70.463 tors. eta vs tors. theta energy: -153.208 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1550.721664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.721664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.929532 (E_RNA) where: Base-Base interactions energy: -1059.282 where: short stacking energy: -443.842 Base-Backbone interact. energy: -1.430 local terms energy: -502.216879 where: bonds (distance) C4'-P energy: -90.306 bonds (distance) P-C4' energy: -100.840 flat angles C4'-P-C4' energy: -119.639 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -122.112 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1516.064992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.064992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.735513 (E_RNA) where: Base-Base interactions energy: -1030.259 where: short stacking energy: -436.889 Base-Backbone interact. energy: 2.295 local terms energy: -491.771246 where: bonds (distance) C4'-P energy: -106.939 bonds (distance) P-C4' energy: -110.906 flat angles C4'-P-C4' energy: -107.758 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -125.614 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)